CP2K update check started on merlin-l-001.psi.ch at 2022-01-25 13:39:00+01:00 for rt-Linux-gnu-x86_64-latest-mpich-psmp From https://github.com/cp2k/cp2k 22173ba5b..1ff4b5af0 master -> origin/master Fetching submodule exts/dbcsr From https://github.com/cp2k/dbcsr 416d0ceb73..479cd2ca1a develop -> origin/develop b98f4b90d4..0b6660bf84 gh-pages -> origin/gh-pages Fetching submodule exts/dbcsr/tools/build_utils/fypp Fetching submodule tools/prettify/fprettify Updating 22173ba5b..1ff4b5af0 Fast-forward arch/CRAY-XC40-gnu.psmp | 2 +- arch/CRAY-XC50-gnu.psmp | 2 +- ...Linux-x86-64-gnu.psmp => Linux-gnu-x86_64.psmp} | 18 ++++++------- ...x-x86-64-intel.psmp => Linux-intel-x86_64.psmp} | 14 +++++----- src/xc/xc_libxc.F | 8 +++++- src/xc/xc_libxc_wrap.F | 19 +++++++++----- tests/QS/regtest-rs-dhft/CH3-rsLDAlrMP2.inp | 5 ++-- tests/QS/regtest-rs-dhft/H2O-rsLDAlrMP2.inp | 5 ++-- tests/QS/regtest-rs-dhft/TEST_FILES | 4 +-- tools/dashboard/dashboard.conf | 30 +++++++++++----------- tools/toolchain/scripts/stage3/install_libxc.sh | 4 +-- 11 files changed, 61 insertions(+), 50 deletions(-) rename arch/{Linux-x86-64-gnu.psmp => Linux-gnu-x86_64.psmp} (97%) rename arch/{Linux-x86-64-intel.psmp => Linux-intel-x86_64.psmp} (97%) 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 submodule exts/dbcsr Fetching submodule exts/dbcsr/tools/build_utils/fypp Fetching submodule tools/prettify/fprettify Already up to date. CommitSHA: 1ff4b5af0f38e7bf212166b0515261951b07f8a2 CommitTime: 2022-01-25 12:54:45 +0100 CommitAuthor: Frederick Stein CommitAuthorEmail: 43850145+fstein93@users.noreply.github.com CommitSubject: Bump LibXC to version 5.2.0 (#1899) # CommitSHA: 7c4b3984bb6d4008fd7c3fd99015a1a5b64003ef CommitTime: 2022-01-24 18:16:29 +0100 CommitAuthor: Matthias Krack CommitAuthorEmail: matthias.krack@psi.ch CommitSubject: Update dashboard # CommitSHA: cf067979c39265db1fd1f19173a1337e0184ba4b CommitTime: 2022-01-24 17:46:55 +0100 CommitAuthor: Matthias Krack CommitAuthorEmail: matthias.krack@psi.ch CommitSubject: Update GNU and Intel arch files # CommitSHA: f309fd572e6107201f32ea705c9ff254906887c4 CommitTime: 2022-01-24 16:05:42 +0100 CommitAuthor: Matthias Krack CommitAuthorEmail: matthias.krack@psi.ch CommitSubject: Use POSIX compliant syntax # CP2K source was changed CommitSHA: 1ff4b5af0f38e7bf212166b0515261951b07f8a2 CommitDate: 2022-01-25 CommitTime: 12:54:45 Starting batch job rt-Linux-gnu-x86_64-latest-mpich-psmp with the job id 165860 (merlin) on cluster merlin6 at Tue Jan 25 13:39:17 CET 2022 44 tasks with 1 tasks per core and 2 threads per task have been allocated on 1 nodes Node list: merlin-c-223 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 0.00 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-0.3.19 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-5.2.0.tar.gz: OK Checksum of libxc-5.2.0.tar.gz Ok Installing from scratch into /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/libxc-5.2.0 Step libxc took 78.00 seconds. ==================== Installing libsmm ==================== libsmm is already installed, skipping it. Step libsmm took 0.00 seconds. ==================== Installing Libxsmm ==================== libxsmm-1.17 is already installed, skipping it. Step libxsmm took 0.00 seconds. ==================== Installing ScaLAPACK ==================== scalapack-2.1.0 is already installed, skipping it. Step scalapack took 0.00 seconds. ==================== Installing COSMA ==================== COSMA-2.5.1 is already installed, skipping it. Step cosma took 0.00 seconds. ==================== Installing ELPA ==================== elpa-2021.11.001 is already installed, skipping it. Step elpa took 0.00 seconds. ==================== Installing PT-Scotch ==================== scotch-6.0.0 is already installed, skipping it. Step ptscotch took 0.00 seconds. ==================== Installing SuperLU_DIST ==================== superlu_dist-6.1.0 is already installed, skipping it. Step superlu took 0.00 seconds. ==================== Installing PEXSI ==================== pexsi_dist-1.2.0 is already installed, skipping it. Step pexsi took 0.00 seconds. ==================== Installing QUIP ==================== quip_dist-b4336484fb65b0e73211a8f920ae4361c7c353fd is already installed, skipping it. Step quip took 1.00 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-1.5.2 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.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: 1ff4b5af0f38e7bf212166b0515261951b07f8a2 Commmit SHA of submodule in tools/prettify/fprettify: 71781aaaa0cd513e0e25093a3b69fbdd778e8409 Commmit SHA of submodule in exts/dbcsr: f4df17b0f1fc9675fcfb66535fd99bf4dc2a8d0a Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 CommitTime: 2022-01-25 12:54:45 +0100 CommitAuthor: Frederick Stein CommitAuthorEmail: 43850145+fstein93@users.noreply.github.com CommitSubject: Bump LibXC to version 5.2.0 (#1899) -------------------------- 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 369098752000 369098752000 pages RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 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 0.3.19, FFTW 3.3.10, LIBINT 2.6.0, # LIBXC 5.2.0, ELPA 2021.11.001, 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 (24.01.2022) # # \ 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=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no SHARED := no USE_COSMA := 2.5.1 USE_ELPA := 2021.11.001 USE_FFTW := 3.3.10 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 210412 USE_LIBXC := 5.2.0 USE_LIBXSMM := 1.17 USE_OPENBLAS := 0.3.19 USE_PLUMED := 2.7.3 USE_QUIP := b4336484fb65b0e73211a8f920ae4361c7c353fd USE_SCALAPACK := 2.1.0 USE_SIRIUS := 7.3.1 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.5 SPLA_VER := 1.5.2 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 CC := mpicc FC := mpif90 LD := mpif90 AR := ar -r CFLAGS := -O3 -fopenmp -funroll-loops -g -mtune=native DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__HAS_IEEE_EXCEPTIONS DFLAGS += -D__MPI_VERSION=3 DFLAGS += -D__MAX_CONTR=$(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)) SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SIRIUS ifeq ($(SHARED), yes) LIBS += -Wl,-rpath=$(SIRIUS_LIB) -L$(SIRIUS_LIB) -lsirius LIBS += -Wl,-rpath=$(SPFFT_LIB) -L$(SPFFT_LIB) -lspfft LIBS += -Wl,-rpath=$(SPLA_LIB) -L$(SPLA_LIB) -lspla LIBS += -Wl,-rpath=$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5 LIBS += -Wl,-rpath=$(LIBVDWXC_LIB) -L$(LIBVDWXC_LIB) -lvdwxc else LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(HDF5_LIB)/libhdf5.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a endif endif ifneq ($(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 -lgslcblas else LIBS += $(GSL_LIB)/libgsl.a LIBS += $(GSL_LIB)/libgslcblas.a endif endif ifneq ($(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: 2.2.0 (2021-12-23) ------------------------------- Modules -------------------------------- Currently Loaded Modulefiles: 1) binutils/2.37 2) TclTk/8.6.9 3) git/2.30.0 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 674 seconds make -j 56 ARCH=Linux-gnu-x86_64 VERSION=psmp DO_CHECKS=yes went fine (116 warnings) ----------------------------- CP2K binary ------------------------------ ldd /data/user/krack/rt/gnu-latest-mpich/cp2k/exe/Linux-gnu-x86_64/cp2k.psmp linux-vdso.so.1 => (0x00007fff9b7fc000) liblsan.so.0 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-11.2.0/lib64/liblsan.so.0 (0x00002ae00deb7000) libz.so.1 => /lib64/libz.so.1 (0x00002ae00e7ab000) libdl.so.2 => /lib64/libdl.so.2 (0x00002ae00e9c1000) libstdc++.so.6 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-11.2.0/lib64/libstdc++.so.6 (0x00002ae00ebc5000) libgfortran.so.5 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-11.2.0/lib64/libgfortran.so.5 (0x00002ae00edd9000) libm.so.6 => /lib64/libm.so.6 (0x00002ae00f087000) libpciaccess.so.0 => /lib64/libpciaccess.so.0 (0x00002ae00f389000) libOpenCL.so.1 => /lib64/libOpenCL.so.1 (0x00002ae00f593000) libxml2.so.2 => /lib64/libxml2.so.2 (0x00002ae00f7b2000) libpthread.so.0 => /lib64/libpthread.so.0 (0x00002ae00fb1c000) librt.so.1 => /lib64/librt.so.1 (0x00002ae00fd38000) libgomp.so.1 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-11.2.0/lib64/libgomp.so.1 (0x00002ae00dcd2000) libgcc_s.so.1 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-11.2.0/lib64/libgcc_s.so.1 (0x00002ae00dd16000) libquadmath.so.0 => /data/user/krack/rt/gnu-latest-mpich/cp2k/tools/toolchain/install/gcc-11.2.0/lib64/libquadmath.so.0 (0x00002ae00dd31000) libc.so.6 => /lib64/libc.so.6 (0x00002ae00ff40000) /lib64/ld-linux-x86-64.so.2 (0x00002ae00dc93000) liblzma.so.5 => /lib64/liblzma.so.5 (0x00002ae01030e000) ------------------------------------------------------------------------ *************************** 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-2022-01-25_13-50-31 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 303 test directories and 14 worker... >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-double-hybrid-stress H2O_pbe_mp2_an.inp OK ( 6.10 sec) CH3_pbe_mp2_an.inp OK ( 5.11 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-double-hybrid-stress (1 of 303) done in 11.21 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-double-hybrid-stress-numer H2O_pbe_mp2_an.inp OK ( 5.94 sec) CH3_pbe_mp2_an.inp OK ( 6.84 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-double-hybrid-stress-numer (2 of 303) done in 12.78 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/UNIT dbt_tas_unittest OK ( 3.57 sec) libcp2k_unittest OK ( 2.95 sec) parallel_rng_types_unittest OK ( 2.06 sec) memory_utilities_unittest OK ( 0.42 sec) dbt_unittest OK ( 5.75 sec) grid_unittest OK ( 1.12 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/UNIT (3 of 303) done in 15.86 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-double-hybrid-grad H2O_pbe_mp2.inp OK ( 9.57 sec) CH_pbe_mp2.inp OK ( 10.87 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-double-hybrid-grad (4 of 303) done in 20.44 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-double-hybrid-grad-numer H2O_pbe_mp2.inp OK ( 11.02 sec) CH_pbe_mp2.inp OK ( 12.09 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-double-hybrid-grad-numer (5 of 303) done in 23.11 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-mp2-admm-stress-numer H2O_grad_admm_numerical.inp OK ( 12.69 sec) CH_grad_admm_numerical.inp OK ( 10.94 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-mp2-admm-stress-numer (6 of 303) done in 23.62 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-mp2-admm-grad-numer CH_grad_admm_default.inp OK ( 14.01 sec) H2O_grad_admm_default.inp OK ( 13.59 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-mp2-admm-grad-numer (7 of 303) done in 27.60 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ri-mp2-opt opt_basis_O_ext_init.inp OK ( 11.86 sec) opt_basis_O_auto_gen.inp OK ( 12.55 sec) opt_basis_O_num_func.inp OK ( 10.05 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ri-mp2-opt (8 of 303) done in 34.46 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/LIBTEST/libvori test_01.inp OK ( 11.66 sec) test_02.inp OK ( 15.11 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/LIBTEST/libvori (9 of 303) done in 26.76 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-mp2-lr-stress H2O_mp2_lr.inp OK ( 10.28 sec) CH_mp2_lr.inp OK ( 11.80 sec) H2O_mp2_lr_Coulomb_metric.inp OK ( 10.63 sec) H2O_mp2_mix_cl.inp OK ( 9.50 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-mp2-lr-stress (10 of 303) done in 42.22 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/LIBTEST/libbqb test_01.inp OK ( 30.77 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/LIBTEST/libbqb (11 of 303) done in 30.77 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-corr_dipm run-corr_dipm-RKS.inp OK ( 6.89 sec) run-corr_dipm-UKS.inp OK ( 14.91 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-corr_dipm (12 of 303) done in 21.80 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-mp2-admm-stress H2O_stress_admm_none.inp OK ( 11.01 sec) CH_stress_admm_none.inp OK ( 10.19 sec) H2O_stress_admm.inp OK ( 11.58 sec) CH_stress_admm.inp OK ( 12.69 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-mp2-admm-stress (13 of 303) done in 45.47 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-mp2-lr-grad H2O_mp2_lr.inp OK ( 12.97 sec) H2O_mp2_lr_mme.inp OK ( 11.49 sec) CH_mp2_lr.inp OK ( 10.61 sec) H2O_mp2_lr_Coulomb_metric.inp OK ( 12.61 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-mp2-lr-grad (14 of 303) done in 47.68 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp OK ( 4.00 sec) TMC_ana_density.inp OK ( 4.17 sec) TMC_ana_G_R.inp OK ( 4.16 sec) TMC_ana_dip_cl.inp OK ( 3.50 sec) TMC_ana_deviation.inp OK ( 2.75 sec) TMC_ana_all.inp OK ( 3.20 sec) TMC_ana_extend_trajectory.inp OK ( 3.90 sec) TMC_ana_restart.inp OK ( 3.93 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/TMC/regtest_ana_post_proc (15 of 303) done in 29.61 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-mp2-admm-grad H2O_grad_admm_none.inp OK ( 11.84 sec) CH_grad_admm_none.inp OK ( 16.60 sec) H2O_grad_admm.inp OK ( 10.57 sec) CH_grad_admm.inp OK ( 12.57 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-mp2-admm-grad (16 of 303) done in 51.59 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-mp2-block H2O_block_mp2.inp OK ( 14.71 sec) CH3_block_mp2.inp OK ( 8.11 sec) H2O_block_lr.inp OK ( 8.60 sec) H2O_block_rpa.inp OK ( 10.55 sec) H2O_block_mp2_grad.inp OK ( 13.66 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-mp2-block (17 of 303) done in 55.63 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp OK ( 8.95 sec) H2O-sos-mp2-lr.inp OK ( 9.44 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-sos-mp2-lr (18 of 303) done in 18.39 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp OK ( 9.08 sec) H2O-rsLDAlrMP2.inp OK ( 9.28 sec) H2O-B2P3LYP.inp OK ( 6.86 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-rs-dhft (19 of 303) done in 25.21 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/TMC/regtest TMC_walltime.inp OK ( 5.35 sec) TMC_1pot_H2ONH4.inp OK ( 4.10 sec) TMC_prot_reorder.inp OK ( 4.47 sec) TMC_atom_swap_test.inp OK ( 3.82 sec) TMC_PT.inp OK ( 3.68 sec) TMC_NPT.inp OK ( 3.70 sec) TMC_NPT_2pot.inp OK ( 4.48 sec) TMC_NPT_2pot_2.inp OK ( 4.84 sec) TMC_NPT_2pot_PT.inp OK ( 3.99 sec) TMC_sub_box.inp OK ( 4.60 sec) TMC_test_restart_0.inp OK ( 3.58 sec) TMC_test_restart_1.inp OK ( 2.98 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/TMC/regtest (20 of 303) done in 49.59 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-negf li_chain.inp OK ( 25.68 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-negf (21 of 303) done in 25.68 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp OK ( 12.36 sec) Cubic_RPA_RSE_H2.inp OK ( 6.03 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ri-rpa-rse (22 of 303) done in 18.39 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-grid simple_non-ortho_grid_auto.inp OK ( 3.64 sec) simple_non-ortho_grid_validate.inp OK ( 3.76 sec) simple_non-ortho_grid_ref.inp OK ( 3.23 sec) simple_non-ortho_grid_dgemm.inp OK ( 3.34 sec) simple_ortho_grid_auto.inp OK ( 3.42 sec) simple_ortho_grid_validate.inp OK ( 3.64 sec) simple_ortho_grid_ref.inp OK ( 4.54 sec) simple_ortho_grid_dgemm.inp OK ( 3.42 sec) H2O-1_non-ortho_grid_auto.inp OK ( 6.25 sec) H2O-1_non-ortho_grid_dgemm.inp OK ( 6.33 sec) H2O-1_ortho_grid_auto.inp OK ( 5.46 sec) H2O-1_ortho_grid_dgemm.inp OK ( 6.09 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-grid (23 of 303) done in 53.11 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-negf-fft li_chain_kp.inp OK ( 32.45 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-negf-fft (24 of 303) done in 32.45 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp OK ( 4.82 sec) HeH-cdft-state-1.inp OK ( 3.19 sec) HeH-cdft-state-2.inp OK ( 3.78 sec) HeH-mixed-cdft-1.inp OK ( 3.13 sec) HeH-mixed-cdft-2.inp OK ( 4.70 sec) HeH-mixed-cdft-3.inp OK ( 3.62 sec) HeH-mixed-cdft-8.inp OK ( 3.85 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-cdft-hirshfeld-2 (25 of 303) done in 27.08 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp OK ( 19.12 sec) RPA_AXK_H2O_svd.inp OK ( 17.78 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ri-rpa-axk (26 of 303) done in 36.90 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp OK ( 10.11 sec) H2O-mp2-gpw-lr.inp OK ( 6.95 sec) H2O-ri-mp2-lr.inp OK ( 10.12 sec) H2O-ri-mp2-lr-mme.inp OK ( 18.66 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-mp2-lr (27 of 303) done in 45.85 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp OK ( 9.38 sec) H2O-ri-rpa-lr-mme.inp OK ( 6.55 sec) H2O-rpa-axk-lr.inp OK ( 13.82 sec) H2O-rpa-cubic-lr.inp OK ( 10.56 sec) H2O-rpa-cubic-lr-mme.inp OK ( 7.03 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-rpa-lr (28 of 303) done in 47.34 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp OK ( 6.72 sec) He+-noconstraint.inp OK ( 4.58 sec) H-noconstraint.inp OK ( 3.76 sec) HeH-cdft-1.inp OK ( 4.89 sec) HeH-cdft-2.inp OK ( 3.57 sec) HeH-cdft-3.inp OK ( 4.26 sec) HeH-cdft-4.inp OK ( 2.66 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-cdft-hirshfeld (29 of 303) done in 30.43 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-hfx-ri-2 CH-hfx-ri-rho.inp OK ( 12.92 sec) CH-hfx-ri-mo.inp OK ( 10.65 sec) Ne-hfx-pbc-metric-rho.inp OK ( 11.48 sec) Ne-hfx-pbc-metric-mo.inp OK ( 14.35 sec) CH3-b3lyp-ADMM.inp OK ( 18.38 sec) H2O-pbe0-stress-truncated.inp OK ( 15.67 sec) H2O-hfx-stress-identity.inp OK ( 8.50 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-hfx-ri-2 (30 of 303) done in 91.94 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp OK ( 11.10 sec) H2O-B3LYP-GW2Xs.inp OK ( 11.24 sec) HCN-PBE0-SCS_GW2X.inp OK ( 8.19 sec) O2-HF-uks.inp OK ( 5.27 sec) CH3F-PBEh-admm-pseudo.inp OK ( 22.00 sec) Ne-pbc-shortrange.inp OK ( 5.73 sec) Ne-pbc-truncated.inp OK ( 6.12 sec) SiH4-HF-xps_only.inp OK ( 10.77 sec) SiH4-BHandHLYP-xps_only.inp OK ( 15.06 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gw2x (31 of 303) done in 95.47 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-stda-force-2 h2o_f09.inp OK ( 9.06 sec) h2o_f10.inp OK ( 9.78 sec) h2o_f10b.inp OK ( 8.01 sec) h2o_f10c.inp OK ( 10.52 sec) h2o_f11.inp OK ( 14.84 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-stda-force-2 (32 of 303) done in 52.21 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-debug-1 h2o_dipole.inp OK ( 9.83 sec) h2o_polar.inp OK ( 11.85 sec) h2o_pdip.inp OK ( 9.82 sec) h2o_periodic.inp OK ( 10.51 sec) h2o_gga.inp OK ( 15.61 sec) h2o_gapw.inp OK ( 10.81 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-debug-1 (33 of 303) done in 68.44 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-debug-2 h2o_lri.inp OK ( 16.67 sec) h2o_pade_fd.inp OK ( 19.92 sec) h2o_hfx.inp OK ( 17.64 sec) h2o_hfx_admm.inp OK ( 13.29 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-debug-2 (34 of 303) done in 67.53 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-stda-force-4 h2o_v01.inp OK ( 21.01 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-stda-force-4 (35 of 303) done in 21.01 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-debug-3 h2o_pbe0.inp OK ( 9.67 sec) h2o_pbe0_admm.inp OK ( 8.89 sec) h2o_HSE06.inp OK ( 13.07 sec) h2o_HSE06_admm.inp OK ( 16.96 sec) h2o_pbe0TC.inp OK ( 13.28 sec) h2o_pbe0TC_admm.inp OK ( 17.65 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-debug-3 (36 of 303) done in 79.53 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp OK ( 11.21 sec) CH3-BP-MO_NO_DIAG.inp OK ( 10.63 sec) CH3-BP-CAUCHY.inp OK ( 11.80 sec) CH4-BP-CAUCHY_SUBSPACE.inp OK ( 8.01 sec) H2+-BLOCKED-PURIFY-FULL.inp OK ( 10.91 sec) H2O-ADMMP-OPTX.inp OK ( 7.18 sec) O2-triplet-ADMMS.inp OK ( 25.38 sec) MD-1.inp OK ( 19.15 sec) H2-geo-ALL.inp OK ( 15.64 sec) MD-2-ALL.inp OK ( 17.31 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-admm-gapw (37 of 303) done in 137.22 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-pod helium-pbe-3A.inp OK ( 13.26 sec) helium-pbe-4A.inp OK ( 14.06 sec) helium-pbe-5A.inp OK ( 14.68 sec) ethylene-pbe-4A.inp OK ( 14.90 sec) furane-pbe-4A.inp OK ( 34.95 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-pod (38 of 303) done in 91.86 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/SIRIUS/regtest-1 Au.inp OK ( 18.69 sec) Fe.inp OK ( 15.35 sec) Fe_dos.inp OK ( 16.51 sec) He-full-potential.inp OK ( 27.25 sec) SrVO.inp OK ( 22.66 sec) LiF.inp OK ( 6.69 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/SIRIUS/regtest-1 (39 of 303) done in 107.14 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-xastdp He-LDA-extRI_XAS.inp OK ( 4.93 sec) Ne-LDA-e_range.inp OK ( 4.42 sec) H2O-B3LYP-full.inp OK ( 11.64 sec) H2O-B3LYP-full-restart.inp OK ( 4.60 sec) CO-PBE0.inp OK ( 7.36 sec) C2H2-PBE-ri_region.inp OK ( 12.64 sec) H2O-32-ot_solver.inp OK ( 14.70 sec) Ne-pbc-truncated.inp OK ( 6.23 sec) Ne-pbc-truncated-tc_metric.inp OK ( 7.19 sec) Ne-pbc-shortrange.inp OK ( 6.80 sec) Ne-pbc-shortrange-sr_metric.inp OK ( 4.85 sec) Ne-pbc-shortrange-ovlp_metric.inp OK ( 4.72 sec) SiH4-PBE0-admm-pseudo.inp OK ( 17.05 sec) CH3-PBE-uks.inp OK ( 18.20 sec) Ar-HF-2p-SOC-rcs.inp OK ( 6.67 sec) Ar-HF-2p-SOC-os.inp OK ( 6.61 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-xastdp (40 of 303) done in 138.61 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-stda-force-3 h2o_f18.inp OK ( 15.97 sec) h2o_f19.inp OK ( 15.11 sec) h2o_f20.inp OK ( 15.49 sec) h2o_f21.inp OK ( 9.23 sec) h2o_f22.inp OK ( 12.90 sec) h2o_f23.inp OK ( 11.02 sec) h2o_f24.inp OK ( 13.86 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-stda-force-3 (41 of 303) done in 93.59 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-debug-4 h2o_dip01.inp OK ( 8.70 sec) h2o_dip02.inp OK ( 7.54 sec) h2o_dip03.inp OK ( 6.37 sec) h2o_dip04.inp OK ( 5.77 sec) h2o_dip05.inp OK ( 7.62 sec) h2o_dip06a.inp OK ( 9.17 sec) h2o_dip06.inp OK ( 11.88 sec) h2o_dip07.inp OK ( 7.79 sec) h2o_dip08.inp OK ( 8.54 sec) h2o_dip09.inp OK ( 9.12 sec) h2o_dip10.inp OK ( 8.51 sec) h2o_dip11.inp OK ( 11.35 sec) h2o_dip11b.inp OK ( 10.89 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-debug-4 (42 of 303) done in 113.23 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-stda-force h2o_f01.inp OK ( 10.12 sec) h2o_f02.inp OK ( 10.01 sec) h2o_f03.inp OK ( 9.96 sec) h2o_f04.inp OK ( 9.05 sec) h2o_f05.inp OK ( 10.58 sec) h2o_f06.inp OK ( 9.56 sec) h2o_f07.inp OK ( 13.03 sec) h2o_f08a.inp OK ( 12.51 sec) h2o_f08b.inp OK ( 14.00 sec) CH2O_stda-xtb-s_virtual_shift.inp OK ( 6.02 sec) water_xTB_virtual_shift.inp OK ( 13.81 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-stda-force (43 of 303) done in 118.64 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/xTB/regtest-stda water_xTB.inp OK ( 10.20 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/xTB/regtest-stda (44 of 303) done in 10.20 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/xTB/regtest-4 H2O-32-xtb-ls-1.inp OK ( 5.11 sec) H2O-32-xtb-ls-2.inp OK ( 4.29 sec) H2O-32-xtb-ls-3.inp OK ( 3.12 sec) H2O-32-xtb-ls-4.inp OK ( 5.80 sec) H2O-32-xtb-ls-5.inp OK ( 4.19 sec) H2O-32-xtb-ls-6.inp OK ( 3.17 sec) H2O-32-xtb-ls-7.inp OK ( 4.74 sec) H2O-32-xtb-ls-8.inp OK ( 4.05 sec) H2O-xtb-tc2-1.inp OK ( 3.58 sec) H2O-xtb-tc2-2.inp OK ( 3.59 sec) H2O-32-xtb-trs4.inp OK ( 3.91 sec) H2O-32-xtb-trs4-dyn.inp OK ( 4.07 sec) h2o_vib.inp OK ( 6.84 sec) tmol.inp OK ( 4.32 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/xTB/regtest-4 (45 of 303) done in 60.78 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-elpa-2 H2O-elpa-redistribute.inp OK ( 5.53 sec) H2O-elpa-redistribute-forced.inp OK ( 3.76 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-elpa-2 (46 of 303) done in 9.29 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/xTB/regtest-debug ch2o_t01.inp OK ( 4.83 sec) ch2o_t02.inp OK ( 4.06 sec) ch2o_t03.inp OK ( 4.71 sec) ch2o_t04.inp OK ( 7.17 sec) ch2o_t05.inp OK ( 3.81 sec) ch2o_t06.inp OK ( 4.35 sec) ch2o_t07.inp OK ( 4.79 sec) ch2o_t08.inp OK ( 7.41 sec) ch3br_nonbond_2.inp OK ( 3.87 sec) ch3br_nonbond.inp OK ( 4.07 sec) ch3br_atprop_nonbond.inp OK ( 8.24 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/xTB/regtest-debug (47 of 303) done in 57.31 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-almo-strong atomic-water.inp OK ( 12.32 sec) bn.inp OK ( 10.38 sec) BNH2-sheet.inp OK ( 7.12 sec) FH-chain.strong.inp OK ( 4.98 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-almo-strong (48 of 303) done in 34.79 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/xTB/regtest-2 H2O-field-gopt.inp OK ( 5.95 sec) H2O-field-gopt-lsd.inp OK ( 6.68 sec) H2O-field.inp OK ( 13.48 sec) H2O-field-lsd.inp OK ( 3.59 sec) HF-field.inp OK ( 3.94 sec) HF-field-gopt.inp OK ( 5.30 sec) HF-field-debug.inp OK ( 9.12 sec) HF-dfilter-debug.inp OK ( 6.41 sec) HF-dfield-gopt.inp OK ( 5.10 sec) HF-dfield.inp OK ( 4.51 sec) HF-dfield-debug.inp OK ( 7.35 sec) HF-loc-field.inp OK ( 3.67 sec) HF-loc-field-gopt.inp OK ( 5.54 sec) HF-loc-field-debug.inp OK ( 5.98 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/xTB/regtest-2 (49 of 303) done in 86.60 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/xTB/regtest-3 NdF3.inp OK ( 3.56 sec) h2o_rtp.inp OK ( 9.01 sec) h2o_emd.inp OK ( 7.98 sec) si8_wan.inp OK ( 4.48 sec) si_kp.inp OK ( 6.46 sec) tmol.inp OK ( 5.62 sec) ch2o.inp OK ( 3.57 sec) ch2o_print.inp OK ( 3.78 sec) ch2o_cube.inp OK ( 3.16 sec) ch2o_dens.inp OK ( 3.67 sec) ch2o_loc.inp OK ( 5.81 sec) ch2o_mos.inp OK ( 3.41 sec) si_print.inp OK ( 5.56 sec) si_band.inp OK ( 6.19 sec) H2O-geo-pdos.inp OK ( 3.93 sec) graphite-stm.inp OK ( 4.96 sec) si_dos.inp OK ( 5.04 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/xTB/regtest-3 (50 of 303) done in 86.20 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-tddfpt-force-2 h2o_f11.inp OK ( 12.35 sec) h2o_f12.inp OK ( 9.13 sec) h2o_f13.inp OK ( 12.69 sec) h2o_f14.inp OK ( 18.58 sec) h2o_f15.inp OK ( 9.20 sec) h2o_f16.inp OK ( 9.20 sec) h2o_f17.inp OK ( 8.47 sec) h2o_f18.inp OK ( 13.24 sec) h2o_f19.inp OK ( 19.60 sec) h2o_f20.inp OK ( 12.16 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-tddfpt-force-2 (51 of 303) done in 124.62 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/xTB/regtest-stda-force h2o_f12.inp OK ( 13.85 sec) h2o_f13.inp OK ( 15.46 sec) h2o_f14.inp OK ( 17.18 sec) h2o_f18.inp OK ( 16.21 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/xTB/regtest-stda-force (52 of 303) done in 62.70 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-tddfpt-4 <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-tddfpt-4 (53 of 303) done in 0.00 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/xTB/regtest-1 ch2o.inp OK ( 4.50 sec) ch2o_geo.inp OK ( 3.49 sec) ch2o_lsd.inp OK ( 6.73 sec) ch2o_smear.inp OK ( 7.06 sec) tmol.inp OK ( 4.96 sec) h2.inp OK ( 4.73 sec) h2_kab.inp OK ( 3.84 sec) h2o-md.inp OK ( 13.37 sec) h2o_str.inp OK ( 7.24 sec) h2o-atprop.inp OK ( 13.24 sec) h2o-atprop0.inp OK ( 5.33 sec) si_geo.inp OK ( 6.36 sec) si_kp.inp OK ( 23.80 sec) h2o_dimer.inp OK ( 5.83 sec) ghost.inp OK ( 3.52 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/xTB/regtest-1 (54 of 303) done in 114.03 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-embed H2O_H2_pbe.inp OK ( 16.41 sec) H2O_H2_pbe_mp2.inp OK ( 20.65 sec) H2O_H2_pbe_rpa_restart.inp OK ( 10.86 sec) H4_H8_pbe_pbe0_const_pot.inp OK ( 44.28 sec) H_H_pbe_pbe0_triplet.inp OK ( 10.55 sec) H_H_pbe_pbe0_triplet_restart.inp OK ( 11.08 sec) H_H_pbe_pbe0_singlet_roks.inp OK ( 14.59 sec) H2O_H2_pbe_grid.inp OK ( 16.45 sec) H_H_pbe_pbe0_triplet_grid.inp OK ( 10.67 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp OK ( 10.09 sec) H_H_given_embed.inp OK ( 5.76 sec) H2O_H2_pbe_baerends_uks.inp OK ( 22.59 sec) H2O_H2_pbe_FAB.inp OK ( 19.52 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-embed (55 of 303) done in 213.51 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-tddfpt-force h2o_f01.inp OK ( 10.92 sec) h2o_f02.inp OK ( 9.26 sec) h2o_f03.inp OK ( 9.55 sec) h2o_f04.inp OK ( 8.81 sec) h2o_f05.inp OK ( 10.07 sec) h2o_f06.inp OK ( 15.67 sec) h2o_f07.inp OK ( 12.64 sec) h2o_f08.inp OK ( 9.95 sec) h2o_f09.inp OK ( 10.20 sec) h2o_f10.inp OK ( 10.53 sec) h2o_f10b.inp OK ( 12.24 sec) h2o_tddfpt_newtonx.inp OK ( 26.24 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-tddfpt-force (56 of 303) done in 146.07 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-cdft-5 He2H-noconstraint.inp OK ( 4.40 sec) He2H-cdft-state-1a.inp OK ( 4.53 sec) He2H-cdft-state-1b.inp OK ( 6.34 sec) He2H-cdft-state-2a.inp OK ( 5.49 sec) He2H-cdft-state-2b.inp OK ( 4.21 sec) He2H-mixed-cdft-1.inp OK ( 4.57 sec) He2H-mixed-cdft-2.inp OK ( 5.20 sec) He2H-mixed-cdft-3.inp OK ( 4.35 sec) He2H-mixed-cdft-4.inp OK ( 6.64 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-cdft-5 (57 of 303) done in 45.73 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-stda CH2O_none.inp OK ( 10.04 sec) CH2O_s1.inp OK ( 11.05 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-stda (58 of 303) done in 21.09 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-tddfpt-3 ch2o_t1.inp OK ( 8.05 sec) ch2o_t2.inp OK ( 9.52 sec) ch2o_t3.inp OK ( 10.43 sec) ch2o_t4.inp OK ( 8.44 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-tddfpt-3 (59 of 303) done in 36.45 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-cdft-diag He2-energy-diag.inp OK ( 5.32 sec) He2-cdft-diag-1.inp OK ( 4.83 sec) He2-cdft-diag-2.inp OK ( 5.60 sec) He2-mixed-cdft-diag-1.inp OK ( 6.28 sec) He2-mixed-cdft-diag-2.inp OK ( 6.93 sec) He2-mixed-cdft-diag-3.inp OK ( 5.22 sec) He2-mixed-cdft-diag-5.inp OK ( 6.27 sec) He2-mixed-cdft-diag-6.inp OK ( 4.49 sec) He2-mixed-cdft-diag-7.inp OK ( 5.00 sec) He2-cdft-alphabeta-diag-1.inp OK ( 6.24 sec) He2-cdft-alphabeta-diag-2.inp OK ( 5.81 sec) He2-mixed-cdft-alphabeta-diag-1.inp OK ( 5.17 sec) He2-cdft-alphabeta-diag-md-1.inp OK ( 15.56 sec) He2-cdft-alphabeta-diag-md-2.inp OK ( 14.58 sec) He2-cdft-alphabeta-diag-md-3.inp OK ( 18.03 sec) He2-cdft-alphabeta-diag-md-4.inp OK ( 17.43 sec) He2-cdft-alphabeta-diag-3.inp OK ( 10.95 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-cdft-diag (60 of 303) done in 143.71 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp OK ( 8.50 sec) ch2o_pbe_rks_t_tddfpt.inp OK ( 8.46 sec) ch2o_pbe0_rks_s_tddfpt.inp OK ( 10.17 sec) ch2o_pbe0_rks_t_tddfpt.inp OK ( 8.34 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp OK ( 11.45 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp OK ( 11.33 sec) no_pbe_uks_d_tddfpt.inp OK ( 9.82 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-tddfpt-2 (61 of 303) done in 68.08 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-mp2-stress H2O_stress_an.inp OK ( 7.57 sec) H2O_stress_numdiag_mme.inp OK ( 10.54 sec) H2_stress_num.inp OK ( 10.56 sec) H2_stress_num_mme.inp OK ( 11.02 sec) CH3_stress_an.inp OK ( 11.95 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-mp2-stress (62 of 303) done in 51.63 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-debug-5 h2o_dip12.inp OK ( 6.84 sec) h2o_dip13.inp OK ( 7.63 sec) h2o_dip13b.inp OK ( 8.92 sec) h2o_dip13c.inp OK ( 8.14 sec) h2o_dip14.inp OK ( 11.95 sec) h2o_dip15.inp OK ( 9.56 sec) h2o_dip15b.inp OK ( 10.69 sec) h2o_dip16.inp OK ( 8.59 sec) h2o_dip16b.inp OK ( 10.20 sec) h2o_dip17.inp OK ( 8.64 sec) h2o_dip18.inp OK ( 6.63 sec) h2o_dip19.inp OK ( 10.83 sec) h2o_dip20.inp OK ( 7.09 sec) h2o_dip21.inp OK ( 7.41 sec) h2o_dip22.inp OK ( 7.76 sec) h2o_dip23.inp OK ( 7.23 sec) h2o_dip24.inp OK ( 11.31 sec) h2o_dip25.inp OK ( 7.76 sec) h2o_dip26.inp OK ( 15.68 sec) h2o_dip27.inp OK ( 13.22 sec) h2o_dip28.inp OK ( 16.16 sec) h2o_dip32.inp OK ( 10.87 sec) h2o_dip35.inp OK ( 8.29 sec) h2o_dip36.inp OK ( 10.69 sec) h2o_dip37.inp OK ( 10.05 sec) h2o_dip38.inp OK ( 21.41 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-debug-5 (63 of 303) done in 263.54 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/xTB/regtest-5 AdeThyvdW.inp OK ( 44.87 sec) ice.inp OK ( 15.01 sec) ice2.inp OK ( 18.92 sec) Ru_geo.inp OK ( 14.63 sec) ef_stress1.inp OK ( 28.30 sec) ef_stress2.inp OK ( 6.74 sec) ef_stress3.inp OK ( 39.39 sec) ef_stress4.inp OK ( 7.73 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/xTB/regtest-5 (64 of 303) done in 175.58 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ri-rpa RI_RPA_H2O.inp OK ( 8.16 sec) RI_RPA_H2O_overlap_metric.inp OK ( 8.13 sec) RI_RPA_CH3.inp OK ( 8.86 sec) RI_RPA_H2O_SYRK.inp OK ( 7.63 sec) RI_RPA_minimax_H_atom.inp OK ( 4.84 sec) RI_RPA_H2O_minimax.inp OK ( 8.20 sec) RI_RPA_H2O_PBE0.inp OK ( 8.22 sec) RI_RPA_H2O_PBE0_ADMM1.inp OK ( 9.85 sec) RI_RPA_H2O_Obara_Saika.inp OK ( 5.05 sec) RI_RPA_H2O_svd.inp OK ( 7.53 sec) RI_RPA_H2O_overlap_metric_svd.inp OK ( 8.06 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ri-rpa (65 of 303) done in 84.53 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-tddfpt-force-3 h2o_f21.inp OK ( 13.71 sec) h2o_f22.inp OK ( 13.64 sec) h2o_f23.inp OK ( 20.74 sec) h2o_f24.inp OK ( 20.82 sec) h2o_f26.inp OK ( 14.43 sec) h2o_f27.inp OK ( 18.57 sec) h2o_f28.inp OK ( 13.42 sec) h2o_f29.inp OK ( 10.95 sec) h2o_f30.inp OK ( 18.25 sec) h2o_f31.inp OK ( 16.40 sec) h2o_f32.inp OK ( 12.10 sec) h2o_f33.inp OK ( 16.83 sec) h2o_f34.inp OK ( 17.45 sec) h2o_f35.inp OK ( 16.60 sec) h2o_f36.inp OK ( 30.01 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-tddfpt-force-3 (66 of 303) done in 253.92 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-kg H2_MD.inp OK ( 11.37 sec) H2_MD-2.inp OK ( 9.20 sec) H2_MD-3.inp OK ( 9.07 sec) H2-libxc.inp OK ( 2.69 sec) H2-libxc-ot.inp OK ( 4.58 sec) H2-libxc-diag.inp OK ( 4.97 sec) geo-phase-1.inp OK ( 15.89 sec) geo-phase-2.inp OK ( 3.24 sec) H2_KG-1.inp OK ( 3.82 sec) H2_KG-2.inp OK ( 5.97 sec) H2_H2O-xcLC.inp OK ( 4.87 sec) H2_H2O-xcLLP.inp OK ( 4.24 sec) H2_H2O-xcPW86.inp OK ( 4.15 sec) H2_H2O-xcPW91.inp OK ( 4.57 sec) H2_H2O-xcT92.inp OK ( 4.44 sec) H2_H2O_ks.inp OK ( 4.54 sec) H2_H2O_lsks.inp OK ( 4.58 sec) H2-none.inp OK ( 5.10 sec) H2_H2O-vdW.inp OK ( 5.01 sec) H2_H2O-lri.inp OK ( 8.73 sec) H2_H2O-kglri.inp OK ( 8.32 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-kg (67 of 303) done in 129.33 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-rel h2o-1.inp OK ( 5.30 sec) h2o-2.inp OK ( 5.91 sec) h2o-3.inp OK ( 14.23 sec) h2o-4.inp OK ( 13.47 sec) h2o-5.inp OK ( 11.73 sec) Hg_rel.inp OK ( 16.74 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-rel (68 of 303) done in 67.38 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-p-efield H2O-field-gopt.inp OK ( 5.78 sec) H2O-field-gopt-lsd.inp OK ( 7.21 sec) H2O-field.inp OK ( 4.33 sec) H2O-field-lsd.inp OK ( 4.47 sec) HF-field.inp OK ( 7.88 sec) HF-field-gopt.inp OK ( 15.64 sec) HF-field-debug.inp OK ( 25.22 sec) HF-dfilter-debug.inp OK ( 17.89 sec) HF-dfield-gopt.inp OK ( 12.54 sec) HF-dfield.inp OK ( 7.67 sec) HF-dfield-debug.inp OK ( 26.69 sec) HF-loc-field.inp OK ( 7.80 sec) HF-loc-field-gopt.inp OK ( 18.51 sec) HF-loc-field-debug.inp OK ( 14.58 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-p-efield (69 of 303) done in 176.22 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Pimd/regtest-1 h2o_pint_fist_nose.inp OK ( 3.88 sec) h2o_pint_fist_nose_restart.inp OK ( 3.86 sec) h2o_pint_qs_nve.inp OK ( 6.68 sec) h2o_pint_qs_nose.inp OK ( 7.54 sec) h2o_pint_qs_nose_restart.inp OK ( 7.40 sec) h2o_pint_exact_harm.inp OK ( 4.79 sec) h2o_pint_rpmd.inp OK ( 4.76 sec) h2o_pint_constraints_nose.inp OK ( 3.14 sec) h2o_pint_constraints_exact.inp OK ( 2.93 sec) h2o_pint_beadwise_constraints_exact.inp OK ( 2.83 sec) he32_only.inp OK ( 34.67 sec) he32_only_restart.inp OK ( 37.12 sec) water-in-helium.inp OK ( 27.42 sec) water-in-helium-restart.inp OK ( 36.47 sec) water-in-helium-lastforce.inp OK ( 27.25 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Pimd/regtest-1 (70 of 303) done in 210.74 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ec-force N2_t01.inp OK ( 7.46 sec) N2_t02.inp OK ( 10.98 sec) N2_t03.inp OK ( 10.33 sec) N2_t04.inp OK ( 7.40 sec) N2_t05.inp OK ( 9.22 sec) N2_t06.inp OK ( 12.44 sec) N2_t07.inp OK ( 7.97 sec) N2_t08.inp OK ( 6.51 sec) N2_t08b.inp OK ( 6.38 sec) N2_t09.inp OK ( 8.43 sec) N2_t10.inp OK ( 9.62 sec) N2_t11.inp OK ( 13.41 sec) N2_t12.inp OK ( 14.10 sec) N2_t13.inp OK ( 12.46 sec) N2_t14.inp OK ( 12.76 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ec-force (71 of 303) done in 149.47 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Pimd/regtest-2 water-micro-helium.inp OK ( 31.81 sec) water-micro-helium-therminit.inp OK ( 33.24 sec) w512_pint_nose.inp OK ( 5.63 sec) w512_pint_gle.inp OK ( 5.86 sec) w512_pint_pile.inp OK ( 6.89 sec) w512_pint_piglet.inp OK ( 24.24 sec) w512_pint_qtb_fp0.inp OK ( 7.28 sec) w512_pint_qtb_fp1.inp OK ( 6.60 sec) w512_pint_qtb_fp1-1.restart OK ( 7.68 sec) centroid_velocity_init.inp OK ( 3.55 sec) he32_density.inp OK ( 5.06 sec) he32_only_worm.inp OK ( 20.56 sec) he32_only_worm_restart.inp OK ( 21.08 sec) water-in-helium-worm.inp OK ( 21.17 sec) water-in-helium-striding.inp OK ( 21.20 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Pimd/regtest-2 (72 of 303) done in 221.83 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/DFTB/regtest-scc-2 base1.inp OK ( 4.00 sec) base2.inp OK ( 9.57 sec) base3.inp OK ( 16.35 sec) str1.inp OK ( 9.31 sec) str2.inp OK ( 38.01 sec) str3.inp OK ( 40.31 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/DFTB/regtest-scc-2 (73 of 303) done in 117.56 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ec H2_H2O-xcLLP_ec.inp OK ( 4.58 sec) H2_H2O_ec.inp OK ( 6.27 sec) H2_H2O_ecprim.inp OK ( 5.38 sec) 2H2O_ecmao.inp OK ( 10.25 sec) 2H2O_ecmao2.inp OK ( 7.80 sec) HF_ec_dipole.inp OK ( 7.95 sec) HF_ec_voronoi.inp OK ( 7.87 sec) HF_ec_field.inp OK ( 8.04 sec) H2O_ec_trs4.inp OK ( 4.21 sec) N2_ec_tc2.inp OK ( 4.11 sec) H2O_ec_sign.inp OK ( 6.17 sec) H2O_ec_otdiag_gs.inp OK ( 5.44 sec) H2O_ec_otdiag_atomic.inp OK ( 4.90 sec) N2_ec.inp OK ( 6.49 sec) H2O_ec.inp OK ( 4.75 sec) H2_H2O_KSKGeH_AO_grad.inp OK ( 10.18 sec) H2_H2O_KSKGeH_MO_grad.inp OK ( 8.51 sec) H2_H2O_LSKGaH_AO_grad.inp OK ( 5.12 sec) H2_H2O_LSKGaH_MO_grad.inp OK ( 4.26 sec) H2_H2O_KSKGeH_AO_an.inp OK ( 6.65 sec) H2_H2O_KSKGeH_MO_an.inp OK ( 15.84 sec) H2_H2O_LSKGaH_AO_an.inp OK ( 4.96 sec) H2_H2O_LSKGaH_MO_an.inp OK ( 4.63 sec) H2O_KSH_MO_an.inp OK ( 3.57 sec) H2O_KSH_AO_numdiag.inp OK ( 6.04 sec) N2_ec-hfx.inp OK ( 6.55 sec) N2_ec-hfx-admm.inp OK ( 10.15 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ec (74 of 303) done in 180.65 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gpw-2-3 hcn_ts.inp OK ( 7.53 sec) hcn_ts_r.inp OK ( 7.94 sec) hcn_ts_kdimer.inp OK ( 7.24 sec) hcn_ts_fix_e.inp OK ( 13.50 sec) hcn_ts_fix_x.inp OK ( 13.43 sec) hcn_ts_fix_y.inp OK ( 13.85 sec) hcn_ts_fix_z.inp OK ( 13.97 sec) hcn_md.inp OK ( 11.10 sec) hcn_meta_coord.inp OK ( 12.29 sec) hcn_meta_chaincoord.inp OK ( 11.65 sec) hcn_meta_chaincoord_kind.inp OK ( 11.03 sec) H2O_meta_pop.inp OK ( 9.92 sec) H2O_meta_langevin.inp OK ( 11.90 sec) Au13ico_mtd.inp OK ( 16.03 sec) Au12_rmsd_AB_mtd.inp OK ( 12.96 sec) Au12_rmsd_A_mtd.inp OK ( 12.38 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gpw-2-3 (75 of 303) done in 186.72 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ls-rtp H2O-ls-emd.inp OK ( 6.29 sec) H2O-ls-emd-ewindow.inp OK ( 6.32 sec) H2O-ls-emd-ngs.inp OK ( 4.44 sec) H2O-ls-rtp-bch.inp OK ( 5.50 sec) H2O-ls-rtp.inp OK ( 5.65 sec) H2O-ls-rtp-scf-restart.inp OK ( 2.91 sec) H2O-ls-emd-scf-restart.inp OK ( 4.26 sec) H2O-ls-emd-mcweeny.inp OK ( 6.22 sec) H2O-ls-emd-mcweeny-rt-restart.inp OK ( 3.31 sec) emd-KG.inp OK ( 4.62 sec) H2plus-ls-rtp.inp OK ( 5.86 sec) H2plus-ls-rtp2.inp OK ( 4.40 sec) H2O-ls-emd-mixing.inp OK ( 11.45 sec) Ar_mixed_aa_planar-rtp-osc-field.inp OK ( 41.95 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ls-rtp (76 of 303) done in 113.19 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-hfx H2O-hfx-1.inp OK ( 5.11 sec) H2O-hfx-2.inp OK ( 5.43 sec) H2O-hfx-3.inp OK ( 4.88 sec) CH-hfx-md.inp OK ( 8.04 sec) CH-hfx-md-2.inp OK ( 8.42 sec) H2O_pw.inp OK ( 6.23 sec) H2O_pw_a.inp OK ( 6.66 sec) H2O_pw_b.inp OK ( 5.94 sec) 4H2O-disk.inp OK ( 7.23 sec) 4H2O-mix-disk-ram.inp OK ( 7.20 sec) 4H2O-mix-disk-ram-on-the-fly.inp OK ( 11.02 sec) H2O-hfx-emd.inp OK ( 17.93 sec) H2O-hfx-emd-restart.inp OK ( 12.58 sec) H2O-hfx-emd-ngs.inp OK ( 12.05 sec) H2O-hfx-atprop.inp OK ( 3.88 sec) H2O-hfx-ls-emd.inp OK ( 10.24 sec) H2O-hfx-ls-rtp.inp OK ( 8.84 sec) H2O-hfx-ls-rtp-bch.inp OK ( 8.61 sec) H2O-hfx-ls-emd-bch.inp OK ( 10.73 sec) H2O-hfx-ls-emd-ngs.inp OK ( 13.37 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-hfx (77 of 303) done in 174.37 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp OK ( 64.74 sec) tyrosine_NVT.inp OK ( 18.00 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QMMM/SE/regtest-force-mixing (78 of 303) done in 82.74 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp OK ( 9.76 sec) CH4-ADMMS-stress-tensor-numerical.inp OK ( 23.10 sec) H2O-ADMMP-OPTX.inp OK ( 5.35 sec) H2O-ADMMS.inp OK ( 6.72 sec) H2O-ADMMQ_debug_forces.inp OK ( 28.27 sec) O2-triplett-ADMMP-debug_forces.inp OK ( 40.26 sec) O2-triplett-ADMMS.inp OK ( 10.13 sec) H2O-ADMMS-OPTX.inp OK ( 6.28 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-admm-qps (79 of 303) done in 129.88 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/DFTB/regtest-scc ch2o-1.inp OK ( 3.66 sec) ch2o-2.inp OK ( 2.97 sec) ch2o-3.inp OK ( 3.16 sec) H+.inp OK ( 3.56 sec) ch2o-4.inp OK ( 3.89 sec) ch2o-5.inp OK ( 5.76 sec) ch2o.inp OK ( 4.04 sec) ch2o-r.inp OK ( 3.08 sec) ch2o-p.inp OK ( 3.08 sec) co.inp OK ( 3.79 sec) h2o-1.inp OK ( 5.31 sec) h2o-2.inp OK ( 5.14 sec) h2o-3.inp OK ( 5.69 sec) h2o-4.inp OK ( 4.98 sec) h2o.inp OK ( 3.45 sec) h2o_hb_corr.inp OK ( 5.64 sec) ch2o-ot1.inp OK ( 4.36 sec) ch2o-ot2.inp OK ( 3.85 sec) ch2o-ot3.inp OK ( 2.94 sec) ch2o-ot4.inp OK ( 4.23 sec) ch2o-ot6.inp OK ( 4.54 sec) h2o-5.inp OK ( 5.58 sec) test-lsd.inp OK ( 4.49 sec) fa_atprop.inp OK ( 4.44 sec) fa2_atprop.inp OK ( 3.59 sec) h2o_atprop.inp OK ( 9.92 sec) h2o_md.inp OK ( 7.32 sec) h2o_emd.inp OK ( 6.28 sec) h2o_rtp.inp OK ( 5.25 sec) c2h2_emd_mix.inp OK ( 8.28 sec) h2o_hb_corr_1.inp OK ( 5.68 sec) h2o_hb_corr_2.inp OK ( 5.64 sec) h2o_disp1.inp OK ( 4.21 sec) h2o_disp2.inp OK ( 3.92 sec) h2o_disp3.inp OK ( 6.00 sec) h2o-6.inp OK ( 5.95 sec) h2o-7.inp OK ( 7.79 sec) h2o-atprop1.inp OK ( 7.60 sec) h2o-atprop2.inp OK ( 7.01 sec) h2o-atprop3.inp OK ( 5.84 sec) c_kp1.inp OK ( 10.21 sec) c_kp2.inp OK ( 11.85 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/DFTB/regtest-scc (80 of 303) done in 223.96 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-pao-2 H2O_ref.inp OK ( 4.48 sec) H2O_pao_exp.inp OK ( 17.61 sec) H2O_pao_fock.inp OK ( 34.57 sec) H2O_pao_rotinv.inp OK ( 78.01 sec) H2O_pao_eq_prim.inp OK ( 3.72 sec) H2O_pao_gth.inp OK ( 36.38 sec) H2O_pao_exp_cluster.inp OK ( 4.42 sec) H2O_pao_exp_cluster_sp.inp OK ( 3.90 sec) H2O_pao_exp_sp.inp OK ( 3.29 sec) H2O_pao_exp_cluster_MD.inp OK ( 30.57 sec) H2O_pao_exp_hybrid.inp OK ( 8.24 sec) H2O_pao_fock_hybrid.inp OK ( 13.36 sec) H2O_pao_rotinv_hybrid.inp OK ( 29.81 sec) H2O_pao_gth_hybrid.inp OK ( 6.89 sec) H2O_ref2.inp OK ( 4.57 sec) H2O_pao_rotinv_restart.inp OK ( 3.85 sec) H2O_pao_check_grad.inp OK ( 19.47 sec) H2O_pao_mixing.inp OK ( 17.10 sec) H2O_pao_minimal.inp OK ( 4.58 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-pao-2 (81 of 303) done in 324.80 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp OK ( 15.51 sec) Ar_mixed_planar.inp OK ( 12.87 sec) Ar_mixed_aa_planar-ns_cell.inp OK ( 5.90 sec) Ar_spatial_dep_dielec.inp OK ( 9.56 sec) Ar_mixed_aa_planar-osc-field.inp OK ( 20.56 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ps-implicit-1-3 (82 of 303) done in 64.40 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gpw-4 H2O-5.inp OK ( 5.24 sec) H2O-6.inp OK ( 3.51 sec) H2-geo-1.inp OK ( 3.20 sec) H2-geo-2.inp OK ( 4.45 sec) H2-geo-3.inp OK ( 4.35 sec) H2-geo-4.inp OK ( 7.89 sec) H2-geo-5.inp OK ( 15.78 sec) Cu.inp OK ( 3.98 sec) H2O-debug-1.inp OK ( 5.09 sec) H2O-debug-2.inp OK ( 5.46 sec) H2O-debug-3.inp OK ( 5.16 sec) H2O-debug-4.inp OK ( 4.44 sec) H2O-debug-5.inp OK ( 7.76 sec) H2O-debug-6.inp OK ( 13.00 sec) H2O-debug-7.inp OK ( 11.97 sec) C2H4-meta.inp OK ( 3.67 sec) test-pdb.inp OK ( 5.91 sec) H2O+SC.inp OK ( 4.51 sec) spin_restraint.inp OK ( 5.43 sec) H2O-meta_g.inp OK ( 7.07 sec) H2O-meta_hydro.inp OK ( 6.56 sec) H2O-7.inp OK ( 4.44 sec) H2O_wavelet_free.inp OK ( 3.77 sec) H2O_wavelet_free2.inp OK ( 3.70 sec) H2O_wavelet_XZ.inp OK ( 6.76 sec) NO2-EFG-1.inp OK ( 3.51 sec) H2O-8.inp OK ( 2.81 sec) H2O-9.inp OK ( 7.35 sec) H.inp OK ( 3.84 sec) basis_none_1.inp OK ( 14.13 sec) basis_none_2.inp OK ( 11.72 sec) cell-1.inp OK ( 3.84 sec) cell-2.inp OK ( 3.59 sec) He3_multi_ddapc.inp OK ( 5.11 sec) N.inp OK ( 3.14 sec) N_notfixedMM.inp OK ( 5.59 sec) h2o-otdiag.inp OK ( 6.99 sec) h2o-diag.inp OK ( 3.68 sec) h2o-diag-sub.inp OK ( 4.40 sec) h2o-otdiag-lsd.inp OK ( 7.30 sec) H2O-extpot.inp OK ( 6.17 sec) H-extpot.inp OK ( 5.74 sec) H2O-analytic_vee.inp OK ( 8.01 sec) H2O-read_cube.inp OK ( 6.49 sec) 2H2O_meta_welltemp.inp OK ( 5.52 sec) ND3_meta_welltemp.inp OK ( 4.04 sec) H2O-gapw.inp OK ( 6.84 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gpw-4 (83 of 303) done in 282.90 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/ATOM/regtest-pseudo C-HF-q4.inp OK ( 15.90 sec) C-HF-q4-semi.inp OK ( 8.38 sec) C-rsPBE-q4-semi.inp OK ( 9.23 sec) C-rsPBE-q4-num.inp OK ( 4.96 sec) C-rsPBE-q4-num-herm.inp OK ( 4.64 sec) H-B3LYP-q1.inp OK ( 14.99 sec) O-B97-q6.inp OK ( 13.18 sec) O-PBE0-q6.inp OK ( 9.54 sec) O_KG.inp OK ( 2.29 sec) C_nlcc_1.inp OK ( 2.33 sec) C_nlcc_2.inp OK ( 2.35 sec) C_nlcc_3.inp OK ( 6.42 sec) C_nlcc_4.inp OK ( 16.07 sec) upf1.inp OK ( 5.50 sec) upf2.inp OK ( 2.92 sec) ecp1.inp OK ( 3.26 sec) ecp2.inp OK ( 3.48 sec) ecp3.inp OK ( 3.44 sec) C_basis1.inp OK ( 3.72 sec) C_basis2.inp OK ( 3.10 sec) C_basis3.inp OK ( 3.55 sec) C_grb.inp OK ( 3.82 sec) C_grb2.inp OK ( 5.18 sec) Li_NLCC.inp OK ( 5.87 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/ATOM/regtest-pseudo (84 of 303) done in 154.12 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp OK ( 24.59 sec) H2O_mixed_periodic_planar.inp OK ( 24.86 sec) H2O_spatial_rho_dep_dielec.inp OK ( 15.72 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ps-implicit-2-2 (85 of 303) done in 65.17 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gpw-8 bug_ai_moments.inp OK ( 3.64 sec) si8_broy_stm.inp OK ( 5.66 sec) si8_broy_wc.inp OK ( 5.44 sec) si8_broy_wc_crazy.inp OK ( 5.50 sec) si8_broy_wc_crazy_ene.inp OK ( 4.90 sec) si8_broy_dav_t300.inp OK ( 5.30 sec) si8_broy_dav_t300_r.inp OK ( 6.49 sec) si8_broy_dav_t5000_r.inp OK ( 4.60 sec) si8_broy_dav_t300_lsd.inp OK ( 5.55 sec) si8_broy_std_md.inp OK ( 7.34 sec) si8_broy_dav_md.inp OK ( 7.83 sec) si8_broy_davsparse_md.inp OK ( 10.12 sec) si8_broy_ch.inp OK ( 6.11 sec) mao_1.inp OK ( 12.17 sec) mao_2.inp OK ( 9.37 sec) mao_3.inp OK ( 9.34 sec) mao_4.inp OK ( 10.27 sec) mao_5.inp OK ( 5.48 sec) local_energy.inp OK ( 7.57 sec) local_stress.inp OK ( 11.23 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gpw-8 (86 of 303) done in 143.91 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-mp2-grad H2O_grad_mme.inp OK ( 10.96 sec) H2O_grad_gpw.inp OK ( 11.60 sec) H2_H2_no_freeHFX.inp OK ( 8.79 sec) O2_dyn.inp OK ( 9.28 sec) O2_dyn_mme.inp OK ( 12.61 sec) CH_dyn_screen.inp OK ( 10.08 sec) MOM_MP2_geoopt.inp OK ( 11.62 sec) H2O_MD_mme.inp OK ( 14.49 sec) H2_MP2_debug.inp OK ( 15.30 sec) H2O_grad_ri-hfx.inp OK ( 11.22 sec) O2_dyn_ri-hfx.inp OK ( 13.55 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-mp2-grad (87 of 303) done in 129.51 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-plus_u H2O-rks-diag.inp OK ( 5.56 sec) H2O-rks-otcg.inp OK ( 5.76 sec) H2O-uks-diag.inp OK ( 5.02 sec) H2O-uks-otcg.inp OK ( 7.54 sec) H2O-rks-diag-mulliken.inp OK ( 5.42 sec) H2O-rks-otcg-mulliken.inp OK ( 10.45 sec) H2O-uks-diag-mulliken.inp OK ( 5.01 sec) H2O-uks-otcg-mulliken.inp OK ( 18.77 sec) H2O-rks-diag-lowdin.inp OK ( 3.95 sec) H2O-rks-otcg-lowdin.inp OK ( 3.20 sec) H2O-uks-diag-lowdin.inp OK ( 3.69 sec) H2O-uks-otcg-lowdin.inp OK ( 5.00 sec) H2O-rks-u_ramping.inp OK ( 10.27 sec) H2O-uks-u_ramping.inp OK ( 13.46 sec) H2O-rks-u_ramping_reset.inp OK ( 12.83 sec) H2O-uks-u_ramping_reset.inp OK ( 16.51 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-plus_u (88 of 303) done in 132.43 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ot C2H4-init.inp OK ( 3.99 sec) C2H4.inp OK ( 4.96 sec) He2_ddapc_constraint.inp OK ( 5.14 sec) He2_ddapc_constraint-2.inp OK ( 4.86 sec) He2_ddapc_constraint-3.inp OK ( 5.64 sec) He2_none.inp OK ( 4.35 sec) He2_none_full_all.inp OK ( 6.01 sec) He2_none_full_single.inp OK ( 5.37 sec) He2_none_full_inverse.inp OK ( 5.88 sec) He2_lumos.inp OK ( 13.16 sec) H2O-geo-ot-evals.inp OK ( 4.53 sec) H2O-geo-ot-mols.inp OK ( 4.87 sec) H2O-geo-ot-pdos.inp OK ( 7.52 sec) H2O-geo-pdos.inp OK ( 6.66 sec) H2O-geo-pdos_comp.inp OK ( 7.79 sec) H2O-geo-ot-pdos-lumo-comp.inp OK ( 8.51 sec) H2O-geo-pdos_comp_list.inp OK ( 7.34 sec) H2O-geo-ot-lumo-all.inp OK ( 6.48 sec) sic_ddapc_rt.inp OK ( 3.77 sec) He2_ddapc_constraint-4.inp OK ( 4.12 sec) H2-BECKE-MD.inp OK ( 10.21 sec) H2-diffBECKE-ET_coupling.inp OK ( 7.09 sec) sic_energy.inp OK ( 3.67 sec) C2H4-elf.inp OK ( 3.52 sec) He_a_xyz.inp OK ( 2.45 sec) He_a_xz.inp OK ( 4.16 sec) He_a_yz.inp OK ( 3.13 sec) He_a_xy.inp OK ( 2.55 sec) He_a_x.inp OK ( 3.62 sec) He_a_y.inp OK ( 3.54 sec) He_a_z.inp OK ( 4.27 sec) H2O-geo-dos-1.inp OK ( 6.73 sec) H2O-geo-dos-2.inp OK ( 6.09 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ot (89 of 303) done in 181.95 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ps-implicit-2-1 H2O_periodic.inp OK ( 27.87 sec) H2plus2_implicit_md.inp OK ( 21.34 sec) Hplus_dbl_cstr_md.inp OK ( 13.13 sec) H2O_dbl_cstr_otcg.inp OK ( 14.33 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ps-implicit-2-1 (90 of 303) done in 76.66 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-rtp-3 wfn_mix_0.inp OK ( 9.00 sec) wfn_mix_1.inp OK ( 6.23 sec) wfn_mix_2.inp OK ( 14.03 sec) wfn_mix_loc-0.inp OK ( 12.74 sec) wfn_mix_loc-1.inp OK ( 5.15 sec) wfn_mix_loc_mark-0.inp OK ( 13.18 sec) wfn_mix_loc_mark-1.inp OK ( 7.84 sec) H2O_excit_emd.inp OK ( 10.47 sec) H2O-delta-01.inp OK ( 12.50 sec) H2O-delta-02.inp OK ( 8.65 sec) H2O-delta-03.inp OK ( 12.54 sec) H2O-delta-04.inp OK ( 8.42 sec) H2O_added_mos_emd.inp OK ( 5.90 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-rtp-3 (91 of 303) done in 126.66 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-pao-1 H2_ref.inp OK ( 4.16 sec) H2_pao_exp.inp OK ( 22.58 sec) H2_pao_fock.inp OK ( 19.80 sec) H2_pao_rotinv.inp OK ( 6.77 sec) H2_pao_gth.inp OK ( 12.50 sec) H2_pao_MD.inp OK ( 8.35 sec) H2_pao_exp_checkgrad.inp OK ( 5.61 sec) H2_pao_fock_checkgrad.inp OK ( 8.94 sec) H2_pao_rotinv_checkgrad.inp OK ( 7.15 sec) H2_pao_gth_checkgrad.inp OK ( 13.80 sec) H2_pao_fock_checkforces.inp OK ( 6.62 sec) H2_pao_rotinv_checkforces.inp OK ( 6.32 sec) H2O_hybrid_ML.inp OK ( 4.18 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-pao-1 (92 of 303) done in 126.77 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp OK ( 5.95 sec) H2O_pbe_libxc_tddfpt-s.inp OK ( 6.94 sec) H2O_lda_libxc_tddfpt-s.inp OK ( 6.21 sec) H2O_pbe_libxc_tddfpt-t_uks.inp OK ( 10.30 sec) H2O-hybrid-b3lyp_libxc.inp OK ( 4.90 sec) H2O-hybrid-wb97mv-libxc.inp OK ( 8.33 sec) H2O-hybrid-cam-lda0.inp OK ( 4.19 sec) H2O_lda_libxc_tddfpt-t_uks.inp OK ( 10.22 sec) H2O-tpssx_libxc.inp OK ( 3.55 sec) diamond_br89_libxc_uks.inp OK ( 8.76 sec) diamond_br89_libxc.inp OK ( 6.51 sec) H2O-tpss_lsd.inp OK ( 6.26 sec) H2O-old_interface.inp OK ( 4.67 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-libxc (93 of 303) done in 86.78 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QMMM/QS/regtest-1 Ar-qmmm.inp OK ( 3.45 sec) H2O-qmmm-gauss-1.inp OK ( 8.62 sec) H2O-qmmm-gauss-2.inp OK ( 4.17 sec) H2O-qmmm-gauss-3.inp OK ( 3.63 sec) H2O-qmmm-gauss-4.inp OK ( 6.41 sec) H2O-qmmm-gauss-5.inp OK ( 4.41 sec) H2O-qmmm-gauss-6.inp OK ( 5.46 sec) H2O-qmmm-gauss-7.inp OK ( 5.44 sec) H2O-qmmm-gauss-8.inp OK ( 4.71 sec) H2O-qmmm-gauss-9.inp OK ( 3.63 sec) H2O-qmmm-gauss-10.inp OK ( 3.70 sec) H2O-qmmm-gauss-11.inp OK ( 5.02 sec) H2O-qmmm-gauss-12.inp OK ( 4.29 sec) H2O-qmmm-gauss-13.inp OK ( 4.41 sec) H2O-qmmm-none-1.inp OK ( 3.77 sec) H2O-qmmm-gauss-14.inp OK ( 5.42 sec) H2O-qmmm-gauss-15.inp OK ( 3.05 sec) H2O-qmmm-gauss-16.inp OK ( 3.55 sec) H2O-qmmm-gauss-17.inp OK ( 3.97 sec) H2O-qmmm-gauss-18.inp OK ( 4.76 sec) H2O-qmmm-gauss-19.inp OK ( 4.10 sec) H2O-qmmm-none-force-mixing-1.inp OK ( 13.03 sec) H2O-qmmm-gauss-force-mixing-1.inp OK ( 16.29 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QMMM/QS/regtest-1 (94 of 303) done in 125.30 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ri-rpa RI_RPA_H2O.inp OK ( 10.25 sec) RI_RPA_H2O_overlap_metric.inp OK ( 8.90 sec) RI_RPA_CH3.inp OK ( 11.05 sec) RI_RPA_H2O_SYRK.inp OK ( 9.65 sec) RI_RPA_minimax_H_atom.inp OK ( 5.01 sec) RI_RPA_H2O_minimax.inp OK ( 10.19 sec) RI_RPA_H2O_PBE0.inp OK ( 10.34 sec) RI_RPA_H2O_PBE0_ADMM1.inp OK ( 12.71 sec) RI_RPA_H2O_Obara_Saika.inp OK ( 6.25 sec) RI_RPA_H2O_svd.inp OK ( 8.96 sec) RI_RPA_H2O_overlap_metric_svd.inp OK ( 10.05 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ri-rpa (95 of 303) done in 103.37 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/SE/regtest-3-2 H2_check.inp OK ( 4.12 sec) O2.inp OK ( 7.18 sec) H2O-3.inp OK ( 16.25 sec) N3-rp_colvar.inp OK ( 13.98 sec) Periclase.inp OK ( 8.20 sec) Periclase_2.inp OK ( 14.09 sec) H2O-MNDO-KDSOd.inp OK ( 7.89 sec) LM-KSDO.inp OK ( 9.41 sec) LM-KSDO-D.inp OK ( 10.32 sec) SiO2.inp OK ( 12.87 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/SE/regtest-3-2 (96 of 303) done in 104.30 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp OK ( 9.32 sec) O2-UKS-NMR-2.inp OK ( 9.58 sec) O2-UKS-NMR-3.inp OK ( 9.71 sec) O2-UKS-NMR-4.inp OK ( 4.56 sec) O2-UKS-NMR-5.inp OK ( 7.55 sec) O2-UKS-NMR-6.inp OK ( 7.66 sec) O2-UKS-NMR-7.inp OK ( 11.78 sec) O2-UKS-NMR-8.inp OK ( 9.31 sec) O2-UKS-NMR-9.inp OK ( 9.26 sec) O2-UKS-NMR-10.inp OK ( 9.40 sec) O2-UKS-NMR-11.inp OK ( 10.56 sec) O2-UKS-NMR-12.inp OK ( 11.14 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-nmr-uks-1 (97 of 303) done in 109.83 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-7-1 uo2_shell_nve.inp OK ( 5.55 sec) uo2_shell_nve_r.inp OK ( 4.97 sec) uo2_shell_nvt.inp OK ( 4.13 sec) uo2_shell_nvt_res.inp OK ( 4.63 sec) uo2_shell_nvt_res_2.inp OK ( 5.71 sec) uo2_shell_npti_b.inp OK ( 4.70 sec) uo2_shell_npti.inp OK ( 4.53 sec) uo2_shell_npt300.inp OK ( 4.92 sec) uo2_shell_npt_msd.inp OK ( 2.68 sec) uo2_nvt-1.inp OK ( 2.58 sec) uo2_nvt.inp OK ( 2.58 sec) uo2_nvt_0.inp OK ( 3.41 sec) uo2_nvt_1.inp OK ( 2.98 sec) uo2_nvt_2.inp OK ( 3.32 sec) uo2_nvt_3.inp OK ( 3.80 sec) uo2_nvt_4.inp OK ( 3.68 sec) uo2_shell_nvt_shnose.inp OK ( 7.07 sec) uo2_shell_nvt_shnose_r.inp OK ( 4.32 sec) uo2_shell_nvt_shnose_b.inp OK ( 4.87 sec) uo2_shell_nvt_shnose_c.inp OK ( 3.86 sec) uo2_shell_nvt_shnosemass.inp OK ( 4.19 sec) uo2_shell_nvt_shnosemass_r.inp OK ( 4.10 sec) uo2_shell_nve_shnose.inp OK ( 5.87 sec) uo2_shell_nvt_tkind.inp OK ( 6.02 sec) uo2_shell_nvt_tkind_1.inp OK ( 4.86 sec) uo2_shell_nvt_shCSVR.inp OK ( 4.93 sec) uo2_shell_nvt_shCSVR_NOSE.inp OK ( 5.46 sec) uo2_shell_nvt_shCSVR_R.inp OK ( 4.35 sec) uo2_shell_npe_1.inp OK ( 4.43 sec) uo2_shell_npe_2.inp OK ( 6.77 sec) uo2_shell_npe_2res.inp OK ( 5.96 sec) uo2_shell_npe_3.inp OK ( 5.14 sec) uo2_shell_npe_4.inp OK ( 5.49 sec) uo2_shell_npe_5.inp OK ( 5.31 sec) uo2_shell_npe_6.inp OK ( 4.05 sec) uo2_shell_nve_vdt.inp OK ( 9.47 sec) uo2_shell_nve_vdt_r.inp OK ( 6.77 sec) uo2_shell_npt_vdt.inp OK ( 7.56 sec) uo2_shell_npt_vdt_2.inp OK ( 7.23 sec) uo2_shell_nve_dsc.inp OK ( 5.93 sec) uo2_shell_npt_dsc.inp OK ( 9.72 sec) uo2_shell_nve_zbl.inp OK ( 5.76 sec) uo2_shell_nve_cascade.inp OK ( 6.35 sec) UO2-4x4x4-core-forces.inp OK ( 4.52 sec) UO2-4x4x4-core-shell-debug.inp OK ( 4.73 sec) UO2-4x4x4-shell-forces.inp OK ( 4.23 sec) UO2-4x4x4-autofit.inp OK ( 3.94 sec) UO2-2x2x2-conn_user.inp OK ( 2.88 sec) UO2-2x2x2-conn_user_nvt.inp OK ( 3.61 sec) UO2-2x2x2-coord-0.inp OK ( 4.96 sec) UO2-2x2x2-coord-1.inp OK ( 3.10 sec) UO2-2x2x2-coord-2.inp OK ( 2.94 sec) UO2-2x2x2-coord-3.inp OK ( 2.50 sec) UO2-2x2x2-coord-scaled-1.inp OK ( 2.36 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-7-1 (98 of 303) done in 259.78 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp OK ( 8.15 sec) evGW_H2O_PBE_default_values.inp OK ( 7.67 sec) G0W0_H2O_PBE_GAPW.inp OK ( 8.46 sec) G0W0_H2O_PBE0.inp OK ( 9.19 sec) G0W0_H2O_PBE0_30_pts.inp OK ( 11.49 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp OK ( 9.02 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp OK ( 7.85 sec) G0W0_H2O_PBE_periodic.inp OK ( 18.43 sec) G0W0_OH_PBE.inp OK ( 10.41 sec) G0W0_kpoints_from_Gamma.inp OK ( 6.37 sec) G0W0_kpoints_from_Gamma_RI_regularization_1E-3.inp OK ( 5.19 sec) G0W0_OH_PBE_svd.inp OK ( 11.30 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gw-cubic (99 of 303) done in 113.53 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gpw-3 H+.inp OK ( 3.06 sec) H+.TI.inp OK ( 3.63 sec) He2H-.inp OK ( 2.96 sec) H+-bloechl.inp OK ( 3.59 sec) He2H-bloechl-md.inp OK ( 3.79 sec) He2H-bloechl.inp OK ( 2.92 sec) H2O-bloechl.inp OK ( 5.54 sec) H2O-bloechl-Spl.inp OK ( 5.93 sec) H2O-bloechl-restraint.inp OK ( 5.77 sec) CN.inp OK ( 4.21 sec) rsgrid-dist-1.inp OK ( 4.67 sec) 2H2O_bsse.inp OK ( 5.52 sec) 2H2O_bsse_r.inp OK ( 3.97 sec) 3H2O_bsse.inp OK ( 5.41 sec) 3H2O_bsse_multi_LIST.inp OK ( 5.30 sec) OH-H2O-bsse.inp OK ( 9.27 sec) H2O-langevin-1.inp OK ( 6.13 sec) H2O-langevin-2.inp OK ( 4.25 sec) H2O-ref-1.inp OK ( 5.77 sec) H2O-ref-2.inp OK ( 4.19 sec) H2O-ata.inp OK ( 5.97 sec) CN-lowdin.inp OK ( 3.29 sec) H-ROKS.inp OK ( 3.90 sec) N-ROKS.inp OK ( 4.95 sec) O2-ROKS.inp OK ( 5.29 sec) H+solv1.inp OK ( 4.91 sec) H2O-solv.inp OK ( 6.48 sec) H2O-solv2.inp OK ( 5.61 sec) H2O-xc_none.inp OK ( 4.40 sec) dynamics.inp OK ( 5.49 sec) CH3OH.inp OK ( 3.95 sec) rsgrid-dist-2.inp OK ( 4.31 sec) rsgrid-dist-3.inp OK ( 5.56 sec) dynamics-2.inp OK ( 4.91 sec) ghost_overlap.inp OK ( 4.92 sec) ghost_overlap_vdw.inp OK ( 4.56 sec) NO2-mulliken.inp OK ( 5.45 sec) NO2-lowdin.inp OK ( 5.54 sec) O2-UKS-GPW-relax_multip.inp OK ( 4.18 sec) H2O-UKS-GPW-relax_multip.inp OK ( 8.54 sec) O2-UKS-OTdiag-relax_multip.inp OK ( 28.20 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gpw-3 (100 of 303) done in 226.27 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-almo-2 almo-fullx.inp OK ( 5.13 sec) almo-no-deloc.inp OK ( 4.95 sec) s-almo-no-deloc.inp OK ( 7.01 sec) s-almo-no-deloc-odd-ne.inp OK ( 7.84 sec) FH-chain.inp OK ( 6.71 sec) ion-pair.inp OK ( 31.18 sec) LiF.inp OK ( 11.22 sec) zero-electron-frag.inp OK ( 9.90 sec) matrix-iterate.inp OK ( 13.36 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-almo-2 (101 of 303) done in 97.32 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-xc 1He_PBE.inp OK ( 2.61 sec) 1He_PBEsol.inp OK ( 3.29 sec) 1He_PBE0.inp OK ( 3.38 sec) 1He_PBEsol0.inp OK ( 3.20 sec) 3He_PBE.inp OK ( 3.66 sec) 3He_PBEsol.inp OK ( 2.99 sec) 3He_PBE0.inp OK ( 2.96 sec) 3He_PBEsol0.inp OK ( 2.96 sec) 1Ne_PBE.inp OK ( 2.67 sec) 1Ne_PBEsol.inp OK ( 3.24 sec) 1Ne_PBE0.inp OK ( 3.92 sec) 1Ne_PBEsol0.inp OK ( 3.22 sec) 1H2_PBE.inp OK ( 13.33 sec) 3H2_PBE.inp OK ( 20.64 sec) 1H2_PBEsol.inp OK ( 13.97 sec) 3H2_PBEsol.inp OK ( 21.48 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-xc (102 of 303) done in 107.51 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-as-1 h2_gapw_2-2.inp OK ( 6.30 sec) h2_gapw_2-2.inp OK ( 5.69 sec) h2_gapw_2-3.inp OK ( 6.13 sec) h2_gapw_2-3.inp OK ( 5.43 sec) h2_gapw_2-4.inp OK ( 6.69 sec) h2_gapw_2-4.inp OK ( 6.18 sec) h2_gapw_pp_2-2.inp OK ( 5.98 sec) h2_gapw_pp_2-2.inp OK ( 6.07 sec) h2_gapw_pp_2-3.inp OK ( 7.62 sec) h2_gapw_pp_2-3.inp OK ( 7.41 sec) h2_gapw_pp_2-4.inp OK ( 6.75 sec) h2_gapw_pp_2-4.inp OK ( 6.03 sec) h2_gpw_pp_2-2.inp OK ( 5.99 sec) h2_gpw_pp_2-2.inp OK ( 5.12 sec) h2_gpw_pp_2-3.inp OK ( 5.63 sec) h2_gpw_pp_2-3.inp OK ( 4.92 sec) h2_gpw_pp_2-4.inp OK ( 7.42 sec) h2_gpw_pp_2-4.inp OK ( 5.50 sec) h2o_gapw_2-2.inp OK ( 6.91 sec) h2o_gapw_2-2.inp OK ( 5.91 sec) ch2_gapw_2-3.inp OK ( 10.66 sec) ch2_gapw_2-3.inp OK ( 9.58 sec) ch2_gapw_pp_2-3.inp OK ( 11.01 sec) ch2_gapw_pp_2-3.inp OK ( 10.46 sec) ch2_gpw_pp_2-3.inp OK ( 9.98 sec) ch2_gpw_pp_2-3.inp OK ( 9.58 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-as-1 (103 of 303) done in 184.95 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-lvlshift c2h2-gpw-inverse.inp OK ( 10.22 sec) c2h2-gpw-inverse.inp OK ( 10.31 sec) c2h2-gpw-off.inp OK ( 9.22 sec) c2h2-gpw-off.inp OK ( 8.71 sec) c2h2-gpw-reduce.inp OK ( 9.62 sec) c2h2-gpw-reduce.inp OK ( 9.51 sec) c2h2-gpw-restore.inp OK ( 9.91 sec) c2h2-gpw-restore.inp OK ( 10.46 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-lvlshift (104 of 303) done in 77.96 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-tddfpt-lri h2o_lri01_only_es.inp OK ( 15.04 sec) h2o_lri02_es_and_gs.inp OK ( 19.00 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-tddfpt-lri (105 of 303) done in 34.03 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gapw-1 CO.inp OK ( 2.96 sec) CO_xastphh.inp OK ( 3.59 sec) CO_xastphh_r.inp OK ( 4.92 sec) CO_xastpfh.inp OK ( 5.74 sec) CH3SH_xastpfh_overlap.inp OK ( 18.74 sec) CH3SH_xastpfh_list.inp OK ( 7.73 sec) c8_pmix_gapw_all.inp OK ( 9.94 sec) c8_pmix_gapw_all_xashh.inp OK ( 7.10 sec) c8_broy_gapw_all.inp OK ( 3.77 sec) c8_broy_gapw_all_xashh.inp OK ( 6.39 sec) CO_xastpfh_gsot.inp OK ( 5.15 sec) CO_xastpflex.inp OK ( 9.32 sec) CO_xastpflex_c0.3l0.7.inp OK ( 4.71 sec) CO_xastpflex_c0.3.inp OK ( 7.11 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gapw-1 (106 of 303) done in 97.18 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-kp-1 c_1.inp OK ( 9.05 sec) c_2.inp OK ( 15.95 sec) c_3.inp OK ( 10.59 sec) c_4.inp OK ( 10.04 sec) c_5.inp OK ( 7.97 sec) c_6.inp OK ( 8.40 sec) c_gapw.inp OK ( 13.79 sec) c_gapwxc.inp OK ( 12.66 sec) cn_1.inp OK ( 12.81 sec) c_dos.inp OK ( 11.48 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-kp-1 (107 of 303) done in 112.75 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp OK ( 13.80 sec) CH3-PBE0.inp OK ( 7.21 sec) CH3-PBE0_TC.inp OK ( 14.16 sec) CH4-HSE06.inp OK ( 8.39 sec) CH4-HSE06_2.inp OK ( 10.05 sec) CH4-HSE06_TC_2.inp OK ( 12.11 sec) CH4-rsLDA.inp OK ( 10.37 sec) CH4-PBE0.inp OK ( 8.62 sec) CH4-PBE0_TC.inp OK ( 11.99 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-hfx-wfn-fitting (108 of 303) done in 96.70 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-12 water_3_dist_2.inp OK ( 4.55 sec) water_3_dist_3.inp OK ( 5.89 sec) water32_hbonds_3.inp OK ( 5.66 sec) water32_hbonds_4.inp OK ( 4.08 sec) water_massive.inp OK ( 3.97 sec) water_3_dist_startC.inp OK ( 4.29 sec) acn-3.inp OK ( 4.07 sec) H2O-fixd-rest.inp OK ( 3.52 sec) H2O-fixd-rest-2.inp OK ( 3.41 sec) H2O-restraint_1.inp OK ( 3.25 sec) H2O-restraint_2.inp OK ( 3.22 sec) ethene_colv3.inp OK ( 3.74 sec) nh3_4x6_fixd.inp OK ( 3.54 sec) water_3_g3x3_fxd.inp OK ( 3.42 sec) test_pair.inp OK ( 3.29 sec) test_ub1.inp OK ( 4.32 sec) test_ub2.inp OK ( 3.50 sec) mfi.inp OK ( 4.10 sec) water_3_dist_inter.inp OK ( 3.98 sec) water_3_dist_inter2.inp OK ( 3.51 sec) water_3_dist_mix.inp OK ( 3.86 sec) H2O-constr_1_ext.inp OK ( 3.55 sec) H2O-restraint_1_ext.inp OK ( 2.84 sec) nh3_4x6_ext.inp OK ( 3.18 sec) nh3_r4x6_ext.inp OK ( 4.16 sec) water_3_g3x3_ext.inp OK ( 4.11 sec) water_3_rg3x3_ext.inp OK ( 3.74 sec) H2OFe-5_75-3.inp OK ( 5.98 sec) H2OFe-5_75-4.inp OK ( 5.03 sec) H2OFe-5_75-5.inp OK ( 3.77 sec) H2OFe-5_75-6.inp OK ( 3.48 sec) H2OFe-5_75-7.inp OK ( 4.04 sec) water_3_dist_2_restr.inp OK ( 3.14 sec) interface.inp OK ( 2.62 sec) interface-2.inp OK ( 2.18 sec) mfi_geo.inp OK ( 2.78 sec) mfi_geo2.inp OK ( 3.19 sec) mfi_geo3.inp OK ( 4.27 sec) nh3_fixd_x.inp OK ( 2.93 sec) nh3_fixd_xy.inp OK ( 4.60 sec) nh3_fixd_y.inp OK ( 3.92 sec) nh3_fixd_z.inp OK ( 4.58 sec) argon_opt_cell.inp OK ( 15.96 sec) argon_opt_cell_ks.inp OK ( 13.37 sec) argon_opt_cell_md.inp OK ( 5.04 sec) Si_tersoff.inp OK ( 5.06 sec) nptf_ortho.inp OK ( 3.74 sec) nptf_ortho_screen.inp OK ( 3.23 sec) bonded-1.inp OK ( 2.61 sec) bonded-2.inp OK ( 2.31 sec) ch4legendre.inp OK ( 2.17 sec) bonded-3.inp OK ( 2.60 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-12 (109 of 303) done in 217.38 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-hfx-periodic H2O-trunc-2.inp OK ( 5.61 sec) H2O-trunc-auto.inp OK ( 6.10 sec) H2O-coul-0.inp OK ( 5.04 sec) H2O-trunc-auto-md.inp OK ( 7.50 sec) CH3-trunc-auto.inp OK ( 6.64 sec) CH3-trunc-1.inp OK ( 7.42 sec) CH3-trunc-auto-md.inp OK ( 10.13 sec) CH3-coul-0.inp OK ( 6.93 sec) h2o-respa.inp OK ( 19.87 sec) h2o-respa_restart.inp OK ( 14.29 sec) H2O-id-auto.inp OK ( 4.47 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-hfx-periodic (110 of 303) done in 94.00 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp OK ( 6.79 sec) CH2Oplus_tddfpt_stda-lsd.inp OK ( 14.09 sec) CH2O_tddfpt_stda-pbe-s.inp OK ( 6.40 sec) CH2O_tddfpt_stda-pbe-s_doexchange.inp OK ( 6.30 sec) CH2O_tddfpt_stda-xtb-s.inp OK ( 3.13 sec) CH2O_stda-xtb-s.inp OK ( 4.01 sec) H2O_tddfpt_stda-pbe-s.inp OK ( 5.54 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp OK ( 7.96 sec) H2O_tddfpt_stda-pbe-t.inp OK ( 5.22 sec) H2O_tddfpt_stda-pbe0-s.inp OK ( 5.68 sec) H2O_tddfpt_stda-pbe0-t.inp OK ( 6.46 sec) H2O_tddfpt_stda-s-1.inp OK ( 3.54 sec) NO_tddfpt_stda-s-1.inp OK ( 5.92 sec) water_xTB.inp OK ( 9.13 sec) water_xTBi_NTO.inp OK ( 10.14 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-tddfpt-stda (111 of 303) done in 100.29 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp OK ( 7.02 sec) ZrF2-PM6.inp OK ( 4.00 sec) Hg_cat.inp OK ( 3.98 sec) Hg_dicat.inp OK ( 3.25 sec) Hg_dicat2.inp OK ( 3.36 sec) Hg_dicat3.inp OK ( 3.37 sec) Fe2.inp OK ( 4.11 sec) FeC.inp OK ( 4.20 sec) FeH_1cat.inp OK ( 4.10 sec) FeH_7cat.inp OK ( 4.44 sec) FeH_8cat.inp OK ( 3.35 sec) FeH_9cat.inp OK ( 3.25 sec) Pt-cis-2xpet3Cl2-si.inp OK ( 6.60 sec) Pt-cis-2xpet3Cl2-si-noc.inp OK ( 7.01 sec) CH3Cl2.inp OK ( 5.54 sec) c2h5cl.inp OK ( 24.02 sec) sio2.inp OK ( 9.12 sec) stp1.inp OK ( 3.34 sec) stp2.inp OK ( 3.27 sec) stp3.inp OK ( 3.66 sec) stp4.inp OK ( 3.67 sec) stp6.inp OK ( 5.62 sec) scan_zn_1w_cp2k.inp OK ( 7.76 sec) zn_1w_debug.inp OK ( 21.83 sec) H2O-32.inp OK ( 6.89 sec) O2-UKS-MNDO-relax_multip.inp OK ( 3.12 sec) 2h2o_disp1.inp OK ( 3.49 sec) 2h2o_disp2.inp OK ( 2.97 sec) 2h2o_disp3.inp OK ( 4.63 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/SE/regtest-2-2 (112 of 303) done in 171.01 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ri-mp2 RI_MP2_H2O.inp OK ( 10.91 sec) RI_MP2_H2O_MME.inp OK ( 5.16 sec) RI_MP2_H2O_NONORTHO_MME.inp OK ( 9.22 sec) RI_MP2_CH3.inp OK ( 7.74 sec) RI_MP2_CH3_auto.inp OK ( 7.81 sec) RI_MP2_H2O_svd.inp OK ( 6.94 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ri-mp2 (113 of 303) done in 47.78 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QMMM/SE/regtest water_3.inp OK ( 5.57 sec) mol.inp OK ( 15.86 sec) h2_dbg_0.inp OK ( 2.69 sec) h2_dbg_1.inp OK ( 4.78 sec) h2_dbg_-2_2.inp OK ( 2.80 sec) h2_dbg_-2.inp OK ( 5.01 sec) water_3_fdbg.inp OK ( 5.52 sec) water_3_fdbg_inv.inp OK ( 5.74 sec) water_3_full.inp OK ( 3.77 sec) water_3_full_num.inp OK ( 4.32 sec) water_3_NOwalls.inp OK ( 8.07 sec) water_3_walls.inp OK ( 11.10 sec) water_3_walls_q.inp OK ( 8.26 sec) zwitt.inp OK ( 9.03 sec) mol_CSVR_gen1.inp OK ( 7.29 sec) mol_CSVR_gen2.inp OK ( 7.99 sec) mol_CSVR_gen3.inp OK ( 8.33 sec) mol_sph_cut.inp OK ( 9.11 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QMMM/SE/regtest (114 of 303) done in 125.24 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gapw H2O-gapw-gth.inp OK ( 3.43 sec) H2O-gapw-all.inp OK ( 5.17 sec) H2O-gapw-all_localize.inp OK ( 2.81 sec) H2O-gapw-all_localize_crazy.inp OK ( 2.95 sec) H2O-gapw-all_loc_list.inp OK ( 2.46 sec) H2O-gapwxc-gth.inp OK ( 3.69 sec) H2S-gapw.inp OK ( 2.93 sec) HF_gapw_all_LB.inp OK ( 4.49 sec) OF_gapw_all_lsd_LB.inp OK ( 5.33 sec) H-gapw-all.inp OK ( 3.52 sec) He2-all.inp OK ( 4.26 sec) He2-all-md.inp OK ( 5.37 sec) H2O-gapw-gth-pvh.inp OK ( 3.37 sec) H2O-gapw-all_noortho.inp OK ( 4.16 sec) H2O-gapw-all_localize_noortho.inp OK ( 4.22 sec) H2O-gapw-all_localize_crazy_noortho.inp OK ( 3.48 sec) Be_GAPW.inp OK ( 3.64 sec) Na_atom.inp OK ( 12.56 sec) h2o_dist.inp OK ( 4.54 sec) H2S-gapw-gop.inp OK ( 4.86 sec) H2S-gapw-ot.inp OK ( 4.08 sec) H2S-gapw-gop-ot.inp OK ( 4.55 sec) xrd.inp OK ( 3.34 sec) HF_gapw_TPSS.inp OK ( 35.00 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gapw (115 of 303) done in 134.22 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/MC/regtest MC_QS.inp OK ( 5.45 sec) MC_QS_restart.inp OK ( 5.72 sec) GEMC_NpT_box1.inp OK ( 5.59 sec) GEMC_NVT_box1.inp OK ( 6.07 sec) GEMC_swap_box1.inp OK ( 7.20 sec) canonical.inp OK ( 2.95 sec) canonical_bias.inp OK ( 3.22 sec) virial.inp OK ( 3.41 sec) hmc.inp OK ( 11.61 sec) MC_QS_cluster.inp OK ( 26.29 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/MC/regtest (116 of 303) done in 77.50 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp OK ( 5.76 sec) 2H2O-BLOCKED-PURIFY-OFF.inp OK ( 5.69 sec) 2H2O-BLOCKED-PURIFY-FULL.inp OK ( 5.35 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp OK ( 5.11 sec) MD-1.inp OK ( 15.16 sec) MD-2_OT.inp OK ( 16.64 sec) MD-2_no_OT.inp OK ( 13.78 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-admm-4 (117 of 303) done in 67.49 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gapw-4 CO.inp OK ( 4.32 sec) CO_xastpxfh.inp OK ( 5.32 sec) CO_xastpxfh_locall.inp OK ( 5.68 sec) CO_xastpxfh_150Ry.inp OK ( 6.49 sec) CO_xastpxfh_pdos.inp OK ( 6.39 sec) H2O_gpw.inp OK ( 6.41 sec) Ne-BP.inp OK ( 4.55 sec) H2O_gpw_full_gapw.inp OK ( 6.37 sec) H2O_Onopaw.inp OK ( 6.50 sec) H2O_allnopaw.inp OK ( 13.05 sec) H2O_Hnopaw_pp.inp OK ( 3.78 sec) H_hf_gapw_forcepaw.inp OK ( 3.03 sec) H_hf_gapw_nopaw.inp OK ( 3.00 sec) H_hf_gapw_nopaw_full.inp OK ( 4.15 sec) H2O_Onopaw_gop.inp OK ( 5.23 sec) Fe.inp OK ( 3.20 sec) H2O_constant_extpot_GAPW.inp OK ( 5.41 sec) H2O_uniform_efield_GAPW.inp OK ( 7.42 sec) O2_xas_beta_spin.inp OK ( 7.76 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gapw-4 (118 of 303) done in 108.07 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-nmr-6 ch4-gapw-1.inp OK ( 6.68 sec) ch4-gapw-2.inp OK ( 4.24 sec) ch4-gapw-3.inp OK ( 6.99 sec) ch4-gapw-4.inp OK ( 6.00 sec) ch4-gapw-5.inp OK ( 4.46 sec) no-gapw-1.inp OK ( 7.65 sec) no-gapw-2.inp OK ( 5.28 sec) no-gapw-3.inp OK ( 6.66 sec) no-gapw-4.inp OK ( 7.41 sec) no-gapw-5.inp OK ( 4.54 sec) ch4-gapw-1-distributed.inp OK ( 4.81 sec) ch4-gapw-1-replicated.inp OK ( 4.51 sec) no-gapw-1-distributed.inp OK ( 8.11 sec) no-gapw-1-replicated.inp OK ( 11.15 sec) w2_qmmm-1.inp OK ( 5.21 sec) w2_qmmm-2.inp OK ( 4.73 sec) w2_qmmm-3.inp OK ( 5.29 sec) ch4-gapw-gpw-1.inp OK ( 4.22 sec) no-gapw-gpw-1.inp OK ( 4.82 sec) h2-gapw-1.inp OK ( 3.33 sec) ch3m-gapw-1.inp OK ( 5.11 sec) ch3p-gapw-1.inp OK ( 5.32 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-nmr-6 (119 of 303) done in 126.53 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-dft-vdw-corr-3 argon05.inp OK ( 7.21 sec) argon06.inp OK ( 6.07 sec) argon07.inp OK ( 6.63 sec) argon08.inp OK ( 8.37 sec) argon09.inp OK ( 6.60 sec) argon10.inp OK ( 5.91 sec) argon11.inp OK ( 8.54 sec) argon12.inp OK ( 7.89 sec) argon13.inp OK ( 5.88 sec) argon14.inp OK ( 4.85 sec) argon-beef.inp OK ( 11.03 sec) dftd3bj_t1.inp OK ( 3.54 sec) dftd3bj_t2.inp OK ( 5.01 sec) dftd3bj_t3.inp OK ( 6.08 sec) dftd3bj_t4.inp OK ( 5.18 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-dft-vdw-corr-3 (120 of 303) done in 98.80 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-lrigpw-2 2H2O_dpa_1.inp OK ( 10.50 sec) 2H2O_dpa_2.inp OK ( 8.76 sec) 2H2O_dpa_3.inp OK ( 9.46 sec) 2H2O_dpa_4.inp OK ( 8.85 sec) 2H2O_dpa_5.inp OK ( 13.15 sec) 2H2O_dpa_6.inp OK ( 12.58 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-lrigpw-2 (121 of 303) done in 63.30 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-almo-md almo-md-full-scf.inp OK ( 13.73 sec) almo-md-full-x-then-scf.inp OK ( 19.49 sec) almo-md-no-aspc.inp OK ( 8.85 sec) xalmo-scf-md.inp OK ( 13.68 sec) almo-md.inp OK ( 8.00 sec) almo-md-wannier.inp OK ( 5.57 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-almo-md (122 of 303) done in 69.33 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-kp-2 Ar_1.inp OK ( 39.07 sec) Ar_2.inp OK ( 7.21 sec) Ar_3.inp OK ( 5.82 sec) Al_1_4.inp OK ( 19.79 sec) H_sym.inp OK ( 5.10 sec) cc1.inp OK ( 26.11 sec) cc2.inp OK ( 25.82 sec) C_bs.inp OK ( 4.60 sec) C_band1.inp OK ( 9.37 sec) C_band2.inp OK ( 9.74 sec) C_band3.inp OK ( 11.56 sec) ccn1.inp OK ( 12.45 sec) ccn2.inp OK ( 14.89 sec) ccn3.inp OK ( 7.40 sec) ccn4.inp OK ( 8.57 sec) cc2_lri.inp OK ( 20.36 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-kp-2 (123 of 303) done in 227.87 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-hfx-ri H2O-hfx-coulomb.inp OK ( 8.83 sec) H2O-hfx-identity.inp OK ( 9.12 sec) H2O-hfx-periodic-ri-truncated.inp OK ( 11.71 sec) H2O-hybrid-b3lyp.inp OK ( 4.42 sec) CH-hfx-ri-mo.inp OK ( 4.30 sec) CH-hfx-ri-rho.inp OK ( 6.34 sec) CH3-ADMM.inp OK ( 9.51 sec) CH3-hfx-converged.inp OK ( 19.29 sec) Ne-hybrid-periodic-shortrange.inp OK ( 22.40 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-hfx-ri (124 of 303) done in 95.91 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-pao-4 H2_dist_0.7_pao.inp OK ( 14.43 sec) H2_dist_0.9_pao.inp OK ( 13.10 sec) H2_dist_1.2_pao.inp OK ( 11.61 sec) H2_dist_0.9_GP.inp OK ( 4.01 sec) H2_dist_0.9_NN.inp OK ( 5.22 sec) H2_dist_0.9_LAZY.inp OK ( 3.24 sec) H2_GP_pot_checkforces.inp OK ( 7.48 sec) H2_GP_overlap_checkforces.inp OK ( 6.40 sec) H2_GP_r12_checkforces.inp OK ( 7.87 sec) H2_LAZY_checkforces.inp OK ( 6.99 sec) H2_NN_r12_checkforces.inp OK ( 8.33 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-pao-4 (125 of 303) done in 88.68 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/SE/regtest-3-4 SiO2_lr_quad.inp OK ( 9.52 sec) Al2O3.inp OK ( 5.38 sec) gly_noangvel.inp OK ( 8.52 sec) Co_complex.inp OK ( 4.02 sec) N3_rp_md.inp OK ( 15.24 sec) N3_dp_md.inp OK ( 14.56 sec) N3_rp_dp_md.inp OK ( 15.46 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/SE/regtest-3-4 (126 of 303) done in 72.70 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp OK ( 3.55 sec) multipole_dip_qu.dbg_f_real.inp OK ( 4.69 sec) multipole_dip_qu.dbg_f_rec.inp OK ( 3.74 sec) multipole_dipole.dbg_f.inp OK ( 4.84 sec) multipole_dipole.dbg_f_real.inp OK ( 4.84 sec) multipole_dipole.dbg_f_rec.inp OK ( 5.40 sec) multipole_quadrupole.dbg_f.inp OK ( 4.86 sec) multipole_quadrupole.dbg_f_real.inp OK ( 5.88 sec) multipole_quadrupole.dbg_f_rec.inp OK ( 5.60 sec) deca_ala_avg2.inp OK ( 3.55 sec) deca_ala_noavg.inp OK ( 3.66 sec) multipole_ch_dip.dbg_st.inp OK ( 5.08 sec) multipole_ch_dip_qu.dbg_st.inp OK ( 4.40 sec) multipole_ch_qu.dbg_st.inp OK ( 4.47 sec) multipole_charge.dbg_st.inp OK ( 4.20 sec) multipole_dip_qu.dbg_st.inp OK ( 4.90 sec) multipole_dipole.dbg_st.inp OK ( 4.60 sec) multipole_quadrupole.dbg_st.inp OK ( 5.40 sec) water_charge_no_array.inp OK ( 5.91 sec) water_charge_array.inp OK ( 5.05 sec) water_charge_no_array_ewald.inp OK ( 6.19 sec) water_charge_array_ewald.inp OK ( 3.63 sec) water_charge_no_array_pme.inp OK ( 4.52 sec) water_charge_array_pme.inp OK ( 4.23 sec) argon_atprop.inp OK ( 5.00 sec) water_atprop_spme.inp OK ( 5.00 sec) water_atprop_pme.inp OK ( 7.45 sec) water_atprop_ewald.inp OK ( 4.09 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-1-4 (127 of 303) done in 134.75 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-pol H2O-dimer-dangchang.inp OK ( 3.56 sec) H2OandI-dangchang.inp OK ( 12.56 sec) deca_cg.inp OK ( 3.72 sec) deca_sc.inp OK ( 3.14 sec) ethanol_cg.inp OK ( 2.85 sec) ethanol_sc.inp OK ( 3.13 sec) nacl_cg.inp OK ( 4.74 sec) nacl_sc.inp OK ( 7.47 sec) quartz_cg.inp OK ( 12.41 sec) quartz_sc.inp OK ( 11.57 sec) flibe.inp OK ( 2.70 sec) fli_small1.inp OK ( 4.69 sec) fli_small2.inp OK ( 4.30 sec) fli_small3.inp OK ( 3.50 sec) KCl.inp OK ( 5.56 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-pol (128 of 303) done in 85.90 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ps-implicit-1-1 Ar_periodic.inp OK ( 9.15 sec) Ar_mixed_periodic_aa_planar.inp OK ( 8.33 sec) Ar_mixed_cuboidal.inp OK ( 12.65 sec) Ar_mixed_cylindrical.inp OK ( 12.64 sec) Ar_neumann_x_periodic_yz.inp OK ( 5.84 sec) Ar_neumann_z_periodic_xy.inp OK ( 4.73 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp OK ( 5.89 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ps-implicit-1-1 (129 of 303) done in 59.23 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-opt geo_opt_bfgs.inp OK ( 4.89 sec) geo_opt_cg_2pnt.inp OK ( 3.92 sec) geo_opt_cg_fit.inp OK ( 3.32 sec) geo_opt_cg_gold.inp OK ( 3.89 sec) geo_opt_lbfgs.inp OK ( 3.03 sec) cell_opt_direct_bfgs.inp OK ( 6.48 sec) cell_opt_direct_cg_2pnt.inp OK ( 3.63 sec) cell_opt_direct_cg_gold.inp OK ( 4.64 sec) cell_opt_direct_lbfgs.inp OK ( 3.10 sec) cell_opt_bfgs_geo_opt_bfgs.inp OK ( 5.34 sec) cell_opt_bfgs_geo_opt_lbfgs.inp OK ( 4.74 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp OK ( 6.59 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp OK ( 6.40 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp OK ( 3.73 sec) cs_geo_opt_bfgs.inp OK ( 3.40 sec) cs_geo_opt_cg_2pnt.inp OK ( 3.65 sec) cs_geo_opt_cg_fit.inp OK ( 5.51 sec) cs_geo_opt_cg_gold.inp OK ( 5.06 sec) cs_geo_opt_lbfgs.inp OK ( 3.77 sec) cs_cell_opt_direct_bfgs.inp OK ( 6.19 sec) cs_cell_opt_direct_cg_2pnt.inp OK ( 3.85 sec) cs_cell_opt_direct_cg_gold.inp OK ( 4.48 sec) cs_cell_opt_direct_lbfgs.inp OK ( 3.35 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp OK ( 4.70 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp OK ( 3.66 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp OK ( 5.12 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp OK ( 4.83 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp OK ( 4.13 sec) mc_cs_geo_opt_lbfgs.inp OK ( 3.26 sec) cell_sym_cubic.inp OK ( 5.01 sec) cell_sym_hexagonal.inp OK ( 5.48 sec) cell_sym_monoclinic.inp OK ( 5.13 sec) cell_sym_monoclinic_gamma_ab.inp OK ( 6.11 sec) cell_sym_none.inp OK ( 5.86 sec) cell_sym_orthorhombic.inp OK ( 4.27 sec) cell_sym_rhombohedral.inp OK ( 3.57 sec) cell_sym_tetragonal_ab.inp OK ( 4.73 sec) cell_sym_tetragonal_ac.inp OK ( 3.86 sec) cell_sym_tetragonal_bc.inp OK ( 4.27 sec) cell_sym_tetragonal.inp OK ( 5.18 sec) cell_sym_triclinic.inp OK ( 7.25 sec) cell_opt_constraint_none.inp OK ( 4.79 sec) cell_opt_constraint_xy.inp OK ( 4.20 sec) cell_opt_constraint_z.inp OK ( 4.94 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-opt (130 of 303) done in 203.33 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp OK ( 7.97 sec) HeH-water-cdft-state-1.inp OK ( 12.72 sec) HeH-water-cdft-state-2.inp OK ( 11.25 sec) HeH-water-mixed-cdft-1.inp OK ( 6.02 sec) HeH-water-mixed-cdft-2.inp OK ( 6.71 sec) HeH-water-mixed-cdft-3.inp OK ( 10.81 sec) HeH-water-mixed-cdft-4.inp OK ( 13.51 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QMMM/QS/regtest-cdft (131 of 303) done in 68.99 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gw G0W0_H2O_PBE0.inp OK ( 6.67 sec) G0W0_H2O_PBE0_ADMM.inp OK ( 6.41 sec) evGW_H2O_PBE.inp OK ( 5.24 sec) evGW_H2O_PBE_Fermi_level_offset.inp OK ( 9.73 sec) evGW_OH_PBE.inp OK ( 6.73 sec) evGW_H2O_PBE_RI_HFX.inp OK ( 5.54 sec) G0W0_H2O_PBE_periodic.inp OK ( 13.74 sec) G0W0_H2O_PBE_pade.inp OK ( 5.00 sec) evGW_OH_PBE_svd.inp OK ( 7.01 sec) evGW_H2O_PBE_RI_HFX_svd.inp OK ( 5.61 sec) scGW0_H2O_PBE.inp OK ( 4.80 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gw (132 of 303) done in 76.48 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-nmr-4 he-gapw-1.inp OK ( 4.24 sec) h2o-gapw-1.inp OK ( 5.61 sec) ch4-gapw-1.inp OK ( 4.89 sec) o2-gapw-uks-1.inp OK ( 8.64 sec) he-gapw-no-soft-1.inp OK ( 2.97 sec) c2h2_list-1.inp OK ( 6.36 sec) no_list-1.inp OK ( 10.02 sec) h2o-no2-selected-states-1.inp OK ( 7.40 sec) h2o-no2-selected-states-2.inp OK ( 8.56 sec) w2_3-selected-states-1.inp OK ( 5.45 sec) w2_3-selected-states-2.inp OK ( 3.79 sec) ch4-gapw-restart-1.inp OK ( 4.82 sec) o2-gapw-uks-restart-1.inp OK ( 10.69 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-nmr-4 (133 of 303) done in 83.43 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/SE/regtest-2-1 H2O-MNDO.inp OK ( 2.97 sec) c2h4.inp OK ( 2.75 sec) ch2o.inp OK ( 3.24 sec) ch4.inp OK ( 5.40 sec) ch4-restart.inp OK ( 4.00 sec) h2o.inp OK ( 3.85 sec) h2o_lsd.inp OK ( 4.74 sec) h2op.inp OK ( 3.82 sec) hcn.inp OK ( 2.44 sec) hf.inp OK ( 2.90 sec) nh4.inp OK ( 3.64 sec) st.inp OK ( 5.85 sec) ch4-ot.inp OK ( 2.73 sec) h2o_lsd-ot.inp OK ( 10.06 sec) O-ROKS.inp OK ( 2.35 sec) O2-ROKS.inp OK ( 2.57 sec) NO2-ROKS.inp OK ( 3.96 sec) hf_z.inp OK ( 3.97 sec) h2o_meta.inp OK ( 7.58 sec) H2O-PDDG.inp OK ( 3.33 sec) b2h6_pm6.inp OK ( 3.39 sec) ch2o_pm6.inp OK ( 3.22 sec) hcn_pm6.inp OK ( 4.25 sec) md.inp OK ( 4.97 sec) O2-ROKS-PM6.inp OK ( 3.66 sec) hcl.inp OK ( 10.46 sec) hcl_ot.inp OK ( 26.48 sec) hcl_z.inp OK ( 12.14 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/SE/regtest-2-1 (134 of 303) done in 150.72 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-nmr-1 H2O-NMR-1.inp OK ( 5.09 sec) H2O-NMR-1_rst.inp OK ( 5.22 sec) H2O-NMR-2.inp OK ( 6.85 sec) H2O-NMR-3.inp OK ( 6.38 sec) H2O-NMR-4.inp OK ( 4.91 sec) H2O-NMR-5.inp OK ( 5.74 sec) H2O-NMR-6.inp OK ( 5.79 sec) H2O-NMR-7.inp OK ( 7.15 sec) H2O-NMR-8.inp OK ( 5.49 sec) H2O-NMR-9.inp OK ( 4.88 sec) H2O-NMR-10.inp OK ( 6.55 sec) H2O-NMR-11.inp OK ( 5.63 sec) H2O-NMR-12.inp OK ( 7.38 sec) H2O-NMR-1-postene.inp OK ( 5.65 sec) H2O-NMR-1-postgeo.inp OK ( 13.67 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-nmr-1 (135 of 303) done in 96.38 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-epr-1 NO2-EPR-1.inp OK ( 11.64 sec) NO2-EPR-2.inp OK ( 15.49 sec) NO2-EPR-3.inp OK ( 16.66 sec) NO2-EPR-keys-1.inp OK ( 11.88 sec) H2Om.inp OK ( 8.60 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-epr-1 (136 of 303) done in 64.27 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-15 metadyn1.inp OK ( 4.23 sec) metadyn2.inp OK ( 2.94 sec) metadyn3.inp OK ( 2.80 sec) metadyn4.inp OK ( 3.13 sec) metadyn5.inp OK ( 3.74 sec) metadyn6.inp OK ( 4.40 sec) metadyn7.inp OK ( 3.91 sec) metadyn8.inp OK ( 3.43 sec) fixed_points.inp OK ( 3.28 sec) mtd_test0.inp OK ( 12.05 sec) mtd_test0_hill.inp OK ( 13.29 sec) mtd_test0_cuthill.inp OK ( 11.78 sec) mtd_test0_hillslow.inp OK ( 11.16 sec) mtd_test0_cuthillslow.inp OK ( 10.77 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-15 (137 of 303) done in 90.92 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gpw-1 Ar.inp OK ( 3.20 sec) NO2_lsd.inp OK ( 5.71 sec) Ar-2.inp OK ( 3.76 sec) Ar-3.inp OK ( 3.18 sec) H2O_tddfpt.inp OK ( 11.95 sec) H2O-tddfpt-saop.inp OK ( 26.86 sec) Ar-4.inp OK ( 4.50 sec) Ar-5.inp OK ( 3.87 sec) pyridine.inp OK ( 4.02 sec) Ar-12.inp OK ( 4.03 sec) Ar-6.inp OK ( 3.69 sec) Ar-7.inp OK ( 5.30 sec) Ar-8.inp OK ( 4.07 sec) Ar-9.inp OK ( 3.12 sec) Ar-10.inp OK ( 3.68 sec) Ar-11.inp OK ( 3.80 sec) Ar-13.inp OK ( 4.98 sec) K2.inp OK ( 4.21 sec) H2.inp OK ( 3.37 sec) H2O-geoopt.inp OK ( 4.80 sec) H2O-fixed.inp OK ( 4.00 sec) h2o_dip_berry.inp OK ( 3.94 sec) h2o_dip_iso.inp OK ( 4.05 sec) H2-inpp.inp OK ( 3.50 sec) vdW_PP_GRIMME.inp OK ( 3.49 sec) core_pp_1.inp OK ( 3.36 sec) core_pp_2.inp OK ( 3.68 sec) vdW_PP_GRIMME_p1.inp OK ( 3.00 sec) vdW_PP_GRIMME_p2.inp OK ( 3.36 sec) Ar-fine-1.inp OK ( 2.74 sec) H2O-none.inp OK ( 3.32 sec) H2O-noheader.inp OK ( 3.67 sec) h4.t1.inp OK ( 2.70 sec) h4.t2.inp OK ( 2.87 sec) h4.t3.inp OK ( 3.93 sec) h4.t4.inp OK ( 4.67 sec) h4.t5.inp OK ( 3.38 sec) h2.t1.inp OK ( 5.55 sec) h2.t2.inp OK ( 5.62 sec) Li2-0-SCF-PBE.inp OK ( 16.69 sec) Li2-1-nSCF-EV.inp OK ( 3.76 sec) Li2-2-nSCF-EV93.inp OK ( 4.45 sec) Li2-3-nSCF-EV93.inp OK ( 3.45 sec) Li2-4-nSCF-EV93.inp OK ( 3.28 sec) Ne_debug.inp OK ( 6.15 sec) ghost_md.inp OK ( 5.54 sec) hf.inp OK ( 3.88 sec) He_PBE.inp OK ( 5.29 sec) h2q.inp OK ( 3.04 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gpw-1 (138 of 303) done in 238.46 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp OK ( 9.70 sec) h2o_pbe0_admm-none_mom_s1.inp OK ( 9.20 sec) h2o_pbe0_admm-none_mom_s2.inp OK ( 11.16 sec) h2o_pbe0_admm-none_t1.inp OK ( 10.10 sec) h2o_pbe0_admm-none_mom_t2.inp OK ( 10.76 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-mom-2 (139 of 303) done in 50.92 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-lrigpw H2He_tz2p_lri.inp OK ( 8.51 sec) H2_tz2p_lri_diag.inp OK ( 4.45 sec) H2_tz2p_lri_ot.inp OK ( 7.36 sec) O2_opt_lribas.inp OK ( 4.71 sec) O2_opt_lribas_contract.inp OK ( 5.44 sec) O2_debug_ints.inp OK ( 4.72 sec) H2O_lri_stress.inp OK ( 4.64 sec) H2O_lri_inv_autoselect.inp OK ( 4.18 sec) H2O_lri_shg.inp OK ( 5.43 sec) H2O_lri_molopt.inp OK ( 9.64 sec) H2O_lri_ppl.inp OK ( 8.59 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-lrigpw (140 of 303) done in 67.67 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/xTB/regtest-3 NdF3.inp OK ( 3.97 sec) h2o_rtp.inp OK ( 6.43 sec) h2o_emd.inp OK ( 5.84 sec) si8_wan.inp OK ( 3.28 sec) si_kp.inp OK ( 4.90 sec) tmol.inp OK ( 3.41 sec) ch2o.inp OK ( 3.36 sec) ch2o_print.inp OK ( 2.59 sec) ch2o_cube.inp OK ( 3.66 sec) ch2o_dens.inp OK ( 4.65 sec) ch2o_loc.inp OK ( 4.62 sec) ch2o_mos.inp OK ( 3.58 sec) si_print.inp OK ( 5.38 sec) si_band.inp OK ( 5.75 sec) H2O-geo-pdos.inp OK ( 3.18 sec) graphite-stm.inp OK ( 4.68 sec) si_dos.inp OK ( 5.58 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/xTB/regtest-3 (141 of 303) done in 74.88 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp OK ( 5.12 sec) dftd3_t5.inp OK ( 6.69 sec) dftd3_t6.inp OK ( 5.95 sec) dftd3_t7.inp OK ( 6.48 sec) dftd3_t8.inp OK ( 7.66 sec) dftd3_t9.inp OK ( 4.26 sec) dftd3_t10.inp OK ( 4.13 sec) dftd3_t11.inp OK ( 6.83 sec) dftd3_t12.inp OK ( 4.47 sec) dftd3_t13.inp OK ( 3.40 sec) dftd3_t14.inp OK ( 3.31 sec) dftd3_t15.inp OK ( 3.19 sec) dftd3_t16.inp OK ( 4.38 sec) argon-vdW-DF1.inp OK ( 3.39 sec) argon-vdW-DF2.inp OK ( 3.89 sec) argon-vdW-DF-cx.inp OK ( 4.82 sec) argon-vdW-DF1-C09.inp OK ( 4.95 sec) argon-vdW-DF-optB88.inp OK ( 4.89 sec) argon-vdW-DF-optPBE.inp OK ( 4.58 sec) argon-vdW-DF2-b86r.inp OK ( 3.39 sec) argon-vdW-DF-cx0p.inp OK ( 7.49 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-dft-vdw-corr-2 (142 of 303) done in 103.26 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-hybrid-4 H2_PW_HFX.inp OK ( 3.52 sec) CH4-PBE0_TC.inp OK ( 8.98 sec) CH3-PBE0_TC.inp OK ( 7.88 sec) CH3-PBE0_TC_LRC.inp OK ( 9.92 sec) CH4-PBE0_TC_LRC.inp OK ( 8.51 sec) farming-1.inp OK ( 11.34 sec) Ne_hybrid-rcam-b3lyp_tc.inp OK ( 4.08 sec) Ne-periodic-shortrange.inp OK ( 9.49 sec) wB97X-V.inp OK ( 6.07 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-hybrid-4 (143 of 303) done in 69.80 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp OK ( 8.39 sec) Ar_mixed_periodic_cuboidal.inp OK ( 9.80 sec) Ar_mixed_periodic_cylindrical.inp OK ( 10.55 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp OK ( 4.63 sec) Ar_neumann.inp OK ( 11.09 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ps-implicit-1-2 (144 of 303) done in 44.46 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-hfx-block H2-block-01.inp OK ( 13.09 sec) H2-block-02.inp OK ( 10.51 sec) H2-block-03.inp OK ( 10.11 sec) H2-block-04.inp OK ( 10.31 sec) H2-block-05.inp OK ( 4.39 sec) H2-block-06.inp OK ( 14.80 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-hfx-block (145 of 303) done in 63.20 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ot-1 H2O.inp OK ( 4.07 sec) H2O-print.inp OK ( 7.21 sec) H2O-OT-1.inp OK ( 4.41 sec) H2O-OT-2.inp OK ( 4.73 sec) H2O-OT-3.inp OK ( 8.39 sec) H2O-OT-4.inp OK ( 3.94 sec) H2O-OT-5.inp OK ( 4.51 sec) H2O-OT-6.inp OK ( 5.68 sec) H2-1.inp OK ( 4.40 sec) H2-2.inp OK ( 4.27 sec) H2-3.inp OK ( 3.47 sec) Ar-14.inp OK ( 2.46 sec) Ar-15.inp OK ( 3.32 sec) Ar-16.inp OK ( 3.54 sec) Ar-17.inp OK ( 2.49 sec) Ar-18.inp OK ( 2.64 sec) Ar-19.inp OK ( 2.82 sec) Ar-20.inp OK ( 3.18 sec) Ar-21.inp OK ( 3.48 sec) H2O-7.inp OK ( 2.56 sec) H2O-8.inp OK ( 3.72 sec) H2O-9.inp OK ( 4.35 sec) H2O-10.inp OK ( 3.86 sec) H2O-OT-ASPC-1.inp OK ( 5.32 sec) H2O-OT-ASPC-2.inp OK ( 4.19 sec) H2O-OT-ASPC-3.inp OK ( 4.24 sec) H2O-OT-ASPC-4.inp OK ( 4.13 sec) H2O-OT-ASPC-5.inp OK ( 4.34 sec) H2O-OT-ASPC-6.inp OK ( 3.84 sec) H2O-bs_input.inp OK ( 3.78 sec) H2O-broyden-1.inp OK ( 6.54 sec) H2O-broyden-2.inp OK ( 6.27 sec) H2O-inverse_up.inp OK ( 5.41 sec) H2O-magnetic.inp OK ( 4.41 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ot-1 (146 of 303) done in 145.93 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-slab hbn3_1h2o_ff.inp OK ( 11.34 sec) hbn3_1h2o_ff_pyz.inp OK ( 11.03 sec) hbn3_1h2o_dipcor_ff.inp OK ( 11.12 sec) hbn3_1h2o_dipcor_ff_pyz.inp OK ( 11.00 sec) hbn3_1h2o_ff_pyz_2dps.inp OK ( 10.63 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-slab (147 of 303) done in 55.12 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-5 JAC.inp OK ( 11.57 sec) JAC_us.inp OK ( 13.25 sec) JAC_gen.inp OK ( 12.68 sec) arginine.inp OK ( 4.36 sec) arginine0.inp OK ( 4.11 sec) arginine_crossC.inp OK ( 3.15 sec) water_reord.inp OK ( 3.70 sec) phenobenz.inp OK ( 3.75 sec) liquid.inp OK ( 4.02 sec) wat125.inp OK ( 3.07 sec) wat125_Tanneal.inp OK ( 3.07 sec) wat125_Tanneal_restart.inp OK ( 3.53 sec) argon_GENPOT.inp OK ( 4.05 sec) H2O-1-GENPOT.inp OK ( 3.75 sec) H2O-1-GENPOT-2.inp OK ( 5.09 sec) argon_GENPOT_fcc-ql.inp OK ( 3.65 sec) H2OFe-5_75.inp OK ( 3.43 sec) acn-2.inp OK ( 4.10 sec) H2OFe-5_75-2.inp OK ( 4.23 sec) I3.inp OK ( 4.05 sec) water_tip4p.inp OK ( 4.32 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-5 (148 of 303) done in 106.93 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp OK ( 22.38 sec) H2O_mixed_periodic_cylindrical.inp OK ( 12.67 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ps-implicit-2-3 (149 of 303) done in 35.04 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gapw-3 CO.inp OK ( 5.88 sec) CO_xastpxhh.inp OK ( 13.14 sec) CO_xastpval.inp OK ( 4.34 sec) CO_xastpxhh_loclist.inp OK ( 5.85 sec) CO_xes_core1homo0.inp OK ( 8.02 sec) CO_xes_core0.5.inp OK ( 10.01 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gapw-3 (150 of 303) done in 47.25 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp OK ( 9.07 sec) CH3-BP-MO_NO_DIAG.inp OK ( 9.12 sec) CH3-BP-NONE.inp OK ( 9.49 sec) CH3-BP-NONE_OT_OFF.inp OK ( 9.00 sec) CH3-BP-NO_CORR_GPW.inp OK ( 7.61 sec) CH3-BP-NO_CORR_GAPW.inp OK ( 10.75 sec) H2O-admm-emd.inp OK ( 8.62 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-admm-1 (151 of 303) done in 63.67 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp OK ( 6.22 sec) CH4-BP-CAUCHY_SUBSPACE.inp OK ( 6.54 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp OK ( 6.41 sec) CH4-BP-CAUCHY.inp OK ( 6.17 sec) CH4-BP-CAUCHY_OT_OFF.inp OK ( 6.53 sec) H2+-BLOCKED-PURIFY-OFF.inp OK ( 6.96 sec) H2+-BLOCKED-PURIFY-FULL.inp OK ( 7.67 sec) admm_dbcsr_thread_dist.inp OK ( 12.75 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-admm-3 (152 of 303) done in 59.24 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-6 NaCl_fe.inp OK ( 4.14 sec) water_3_ddist.inp OK ( 3.34 sec) JAC_distr.inp OK ( 11.79 sec) H2O-32_PME_distr.inp OK ( 3.45 sec) cf_genpot.inp OK ( 2.78 sec) Si_tersoff_rcut.inp OK ( 3.80 sec) Si_tersoff.inp OK ( 3.47 sec) Si_tersoff_2.inp OK ( 7.47 sec) Si_tersoff_3.inp OK ( 4.59 sec) C_tersoff.inp OK ( 3.19 sec) SiH_tersoff.inp OK ( 3.82 sec) ethene_colv1_g.inp OK ( 4.21 sec) ethene_colv2_g.inp OK ( 4.48 sec) nh3-meta-1_g.inp OK ( 3.58 sec) water_3_ddist_g.inp OK ( 3.70 sec) water_3_dist_g.inp OK ( 3.96 sec) water_3_dist_centers.inp OK ( 4.71 sec) water_3_dist_centers2.inp OK ( 6.04 sec) water_3_dist_centers3.inp OK ( 4.10 sec) cubane_15.inp OK ( 3.47 sec) cubane_0.inp OK ( 3.35 sec) cf_genpot_debug.inp OK ( 3.74 sec) uo2_buckmorse_nve.inp OK ( 5.41 sec) water_3_dist_xyz.inp OK ( 4.54 sec) argon_ext.inp OK ( 3.38 sec) extern_pot-test-01.inp OK ( 2.70 sec) extern_pot-test-02.inp OK ( 2.80 sec) extern_pot-test-03.inp OK ( 2.95 sec) siepmann_sprik_top.inp OK ( 3.01 sec) siepmann_sprik_fcc.inp OK ( 3.93 sec) siepmann_sprik_OH.inp OK ( 4.43 sec) siepmann_sprik_H3O.inp OK ( 2.99 sec) siepmann_sprik_O.inp OK ( 3.09 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-6 (153 of 303) done in 136.40 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp OK ( 6.65 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp OK ( 8.27 sec) CH3-BP-CAUCHY.inp OK ( 9.01 sec) CH3-BP-CAUCHY_OT_OFF.inp OK ( 8.56 sec) CH4-BP-MO_DIAG.inp OK ( 6.69 sec) CH4-BP-MO_NO_DIAG.inp OK ( 7.20 sec) CH4-BP-NONE.inp OK ( 6.67 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-admm-2 (154 of 303) done in 53.05 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-kind ch2o_1.inp OK ( 3.36 sec) ch2o_2.inp OK ( 3.34 sec) ch2o_3.inp OK ( 3.93 sec) ch2o_4.inp OK ( 6.63 sec) ch2o_5.inp OK ( 3.89 sec) ch2o_6.inp OK ( 3.90 sec) ch2o_7.inp OK ( 3.63 sec) ch2o_8.inp OK ( 3.89 sec) ch2o_9.inp OK ( 4.95 sec) H2_upf.inp OK ( 9.80 sec) H2O_upf.inp OK ( 12.85 sec) CH2O_upf.inp OK ( 14.72 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-kind (155 of 303) done in 74.90 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/SE/regtest H2O-MNDO.inp OK ( 3.19 sec) c2h4.inp OK ( 3.75 sec) ch2o.inp OK ( 2.70 sec) ch4.inp OK ( 3.79 sec) ch4-restart.inp OK ( 3.87 sec) h2o.inp OK ( 5.01 sec) h2o_lsd.inp OK ( 3.69 sec) h2op.inp OK ( 3.16 sec) hcn.inp OK ( 2.67 sec) hf.inp OK ( 3.00 sec) nh4.inp OK ( 2.86 sec) st.inp OK ( 3.77 sec) ch4-ot.inp OK ( 4.84 sec) h2o_lsd-ot.inp OK ( 9.71 sec) O-ROKS.inp OK ( 2.61 sec) O2-ROKS.inp OK ( 3.33 sec) NO2-ROKS.inp OK ( 2.74 sec) c2h4_rm1.inp OK ( 2.42 sec) h2op_2.inp OK ( 4.49 sec) h2po4.inp OK ( 9.77 sec) geom.inp OK ( 10.53 sec) b2h6_pm6.inp OK ( 3.18 sec) ch2o_pm6.inp OK ( 3.15 sec) hcn_pm6.inp OK ( 3.48 sec) H2O-MNDOD.inp OK ( 4.20 sec) hcl.inp OK ( 5.10 sec) brcl.inp OK ( 5.19 sec) sih_x.inp OK ( 3.45 sec) sih_y.inp OK ( 2.57 sec) tio.inp OK ( 2.51 sec) tio_noheader.inp OK ( 3.16 sec) H2O-MNDO-si.inp OK ( 3.50 sec) H2O-MNDO-si-nc.inp OK ( 3.58 sec) h2o_gks.inp OK ( 2.71 sec) h2o_gks_p.inp OK ( 3.98 sec) h2o_gks_e.inp OK ( 4.57 sec) ice-ewald-mol.inp OK ( 3.36 sec) ice-ewald-nomol.inp OK ( 3.12 sec) ice-ewald-r_cut.inp OK ( 3.60 sec) dimer_atprop.inp OK ( 5.83 sec) h2o_vib.inp OK ( 8.04 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/SE/regtest (156 of 303) done in 170.18 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-almo-1 almo-x.inp OK ( 5.63 sec) almo-guess.inp OK ( 8.42 sec) almo-scf.inp OK ( 8.63 sec) almo-d.inp OK ( 16.16 sec) almo-fullx.inp OK ( 6.32 sec) almo-fullx-then-scf.inp OK ( 8.05 sec) almo-then-wannier.inp OK ( 6.45 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-almo-1 (157 of 303) done in 59.66 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-admm-dm CH3-BP-McWeeny.inp OK ( 10.87 sec) CH3-BP-NONE_DM.inp OK ( 8.48 sec) CH3-BP-NONE_DM_OT_OFF.inp OK ( 8.27 sec) CH4-BP-NONE_DM.inp OK ( 7.00 sec) CH4-BP-NONE_DM_OT_OFF.inp OK ( 5.98 sec) 2H2O-BLOCKED-NONE_DM.inp OK ( 5.70 sec) H2+-BLOCKED-NONE_DM.inp OK ( 5.74 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-admm-dm (158 of 303) done in 52.04 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-dcdr h2o_apt.inp OK ( 5.57 sec) h2o_apt_loc.inp OK ( 6.43 sec) h2o_apt_pbc.inp OK ( 6.85 sec) h2o_apt_pbc_loc.inp OK ( 7.55 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-dcdr (159 of 303) done in 26.40 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-pexsi test_pexsi_md.inp OK ( 11.06 sec) test_pexsi.inp OK ( 6.63 sec) test_entropic_pexsi.inp OK ( 16.44 sec) rho_mixing_pexsi.inp OK ( 23.48 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-pexsi (160 of 303) done in 57.61 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-polar h2o_LRraman.inp OK ( 4.68 sec) h2o_LRraman_loc.inp OK ( 10.41 sec) h2o_LRraman_noort.inp OK ( 4.57 sec) H2O_md_polar.inp OK ( 13.00 sec) xTB_LRraman.inp OK ( 2.85 sec) xTB_LRraman_loc.inp OK ( 3.07 sec) h2o_LRraman_LRI.inp OK ( 5.40 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-polar (161 of 303) done in 43.99 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-sparsity Ar-ref-1.inp OK ( 4.10 sec) Ar-ref-2.inp OK ( 5.65 sec) Ar-ref-3.inp OK ( 9.50 sec) Ar-ref-4.inp OK ( 12.73 sec) Ar-ref-5.inp OK ( 6.71 sec) Ar-ref-6.inp OK ( 7.18 sec) Ar-ref-7.inp OK ( 6.50 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-sparsity (162 of 303) done in 52.37 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-5-vib wat_freq.inp OK ( 2.91 sec) wat_freq_norot.inp OK ( 4.96 sec) wat_freq_freeze.inp OK ( 2.89 sec) wat_mode_sel.inp OK ( 2.89 sec) wat_mode_sel_range.inp OK ( 2.77 sec) wat_md_vib_init.inp OK ( 4.76 sec) ethene-vib-mode-sel-int.inp OK ( 3.79 sec) N3dye_geoopt.inp OK ( 18.70 sec) N3dye_vib_bfgs.inp OK ( 6.62 sec) N3dye_vib_bfgs2.inp OK ( 4.48 sec) N3dye_vib_inv_atoms.inp OK ( 4.38 sec) N3dye_vib_restart_vec3.inp OK ( 4.15 sec) N3dye_vib_restart_vec2.inp OK ( 3.39 sec) N3dye_vib_restart_vec.inp OK ( 4.11 sec) N3dye_vib_restart_vec4.inp OK ( 3.94 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-5-vib (163 of 303) done in 74.73 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gpw-5 si8_pmix.inp OK ( 4.83 sec) si8_kerker.inp OK ( 4.99 sec) si8_pulay.inp OK ( 5.59 sec) si8_broy.inp OK ( 4.54 sec) si8_pulay_md.inp OK ( 11.60 sec) si8_pulay_skip.inp OK ( 7.07 sec) si8_pulay_reduce.inp OK ( 5.78 sec) si8_pulay_restore.inp OK ( 5.49 sec) si8_pulay_inverse.inp OK ( 6.40 sec) si8_pulay_inv_dbcsr.inp OK ( 4.94 sec) si8_pulay_off.inp OK ( 6.05 sec) si8_pmix_nosmear_mocubes.inp OK ( 6.05 sec) si8_pulay_mocubes.inp OK ( 5.20 sec) si7c_kerker_test4.inp OK ( 5.29 sec) si7c_kerker_test4_nopmix.inp OK ( 5.79 sec) si7c_pulay_gapw.inp OK ( 6.73 sec) si7c_broy_gapw.inp OK ( 7.22 sec) si7c_broy_gapw_a04_atomic.inp OK ( 8.49 sec) si7c_broy_gapw_a04_restart.inp OK ( 4.59 sec) si7c_broy_gapw_a04_nopmix.inp OK ( 9.08 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gpw-5 (164 of 303) done in 125.70 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp OK ( 5.91 sec) H2O-32-dftb-ls-8.inp OK ( 3.85 sec) H2O-32-dftb-trs4-dyn.inp OK ( 3.72 sec) H2_curvy-1.inp OK ( 4.21 sec) H2_curvy-2.inp OK ( 6.37 sec) H2_curvy-3.inp OK ( 5.46 sec) H2O-chebyshev-01.inp OK ( 4.57 sec) H2O-ewindow-01.inp OK ( 8.22 sec) H2O-dft-ecube.inp OK ( 7.19 sec) H2O-dipole.inp OK ( 6.38 sec) H2O-restart-write.inp OK ( 6.64 sec) H2O-restart-read.inp OK ( 3.96 sec) H2O-restart-read-curvy.inp OK ( 3.61 sec) H2O-curvy-prop.inp OK ( 4.92 sec) H2O-dftb-tc2-1.inp OK ( 3.31 sec) H2O-dftb-tc2-2.inp OK ( 3.74 sec) ch4_DIIS-TRS4.inp OK ( 4.24 sec) cho_DIIS-TRS4.inp OK ( 5.11 sec) C_TRS4.inp OK ( 23.67 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-dm-ls-scf-3 (165 of 303) done in 115.07 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp OK ( 7.45 sec) H2O-hybrid-b3lyp_shortcut.inp OK ( 4.88 sec) H2O-hybrid-pbe0_shortcut.inp OK ( 4.88 sec) Li-hybrid-rcam-b3lyp.inp OK ( 9.86 sec) Ne-hybrid-rcam-b3lyp.inp OK ( 5.39 sec) Li-hybrid-MCY3.inp OK ( 11.84 sec) Ne-hybrid-MCY3.inp OK ( 7.91 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-hybrid-3 (166 of 303) done in 52.20 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp OK ( 6.57 sec) si8_noort_broy_wc_jacobi_ene2.inp OK ( 6.75 sec) si8_noort_broy_wc_jacobi_ene1.inp OK ( 7.79 sec) si8_noort_broy_wc_direct_ene.inp OK ( 7.00 sec) si8_lsd_broy_stm.inp OK ( 5.74 sec) si8_lsd_broy_wc_ene.inp OK ( 5.43 sec) si8_lsd_broy_wc.inp OK ( 4.97 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gpw-6-2 (167 of 303) done in 44.25 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-nonortho graphite.inp OK ( 4.16 sec) graphite2.inp OK ( 4.66 sec) graphite3.inp OK ( 4.46 sec) graphite-stm.inp OK ( 12.24 sec) graphite-lumo.inp OK ( 5.39 sec) graph_b111.inp OK ( 11.34 sec) graph_b111_gapw.inp OK ( 15.21 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-nonortho (168 of 303) done in 57.45 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-almo-trustr BN-cg.inp OK ( 8.81 sec) FHchain-dogleg.inp OK ( 27.19 sec) water-ionic-md-cauchy.inp OK ( 7.23 sec) ice-block-diag-trustr.inp OK ( 14.85 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-almo-trustr (169 of 303) done in 58.09 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/SE/regtest-4 4ring1.inp OK ( 6.98 sec) 4ring2.inp OK ( 7.83 sec) 5ring1.inp OK ( 7.17 sec) 5ring2.inp OK ( 6.24 sec) 5ring3.inp OK ( 7.27 sec) 6ring1.inp OK ( 8.07 sec) 6ring2.inp OK ( 7.30 sec) 6ring3.inp OK ( 7.15 sec) 6ring4.inp OK ( 6.71 sec) 6ring5.inp OK ( 7.36 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/SE/regtest-4 (170 of 303) done in 72.09 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-hfx-stress ch3-admm.inp OK ( 13.35 sec) ch3.inp OK ( 7.83 sec) ch4-admm.inp OK ( 10.13 sec) h2o.inp OK ( 6.50 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-hfx-stress (171 of 303) done in 37.81 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-sccs-1 H2O_sccs_td_fft.inp OK ( 11.10 sec) H2O_sccs_td_cd5_fg.inp OK ( 14.03 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-sccs-1 (172 of 303) done in 25.13 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gpw-2-2 H2O-meta_kinds.inp OK ( 6.82 sec) H2O-meta.inp OK ( 6.77 sec) H2O-meta_res0.inp OK ( 4.86 sec) H2O-meta_res1.inp OK ( 3.53 sec) H2O-meta_res2.inp OK ( 6.38 sec) H2O-meta_res3.inp OK ( 6.49 sec) H2O-tpss.inp OK ( 4.38 sec) H2O-tpss_new.inp OK ( 4.57 sec) farming.inp OK ( 6.07 sec) H2O-meta_coord.inp OK ( 6.71 sec) H2O-meta_coord_1.inp OK ( 5.24 sec) H2O-meta_coord_2.inp OK ( 6.23 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gpw-2-2 (173 of 303) done in 68.04 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-nmr-5 h2o-gapw-1.inp OK ( 5.06 sec) h2o-gapw-3.inp OK ( 5.29 sec) h2o-gapw-4.inp OK ( 5.41 sec) o2-gapw-uks-1.inp OK ( 10.28 sec) o2-gapw-uks-3.inp OK ( 10.61 sec) o2-gapw-uks-4.inp OK ( 8.65 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-nmr-5 (174 of 303) done in 45.30 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ot-2 N3-1.inp OK ( 3.11 sec) N3-2.inp OK ( 5.17 sec) N3-3.inp OK ( 5.41 sec) N3-4.inp OK ( 5.98 sec) N3-5.inp OK ( 7.34 sec) N3-6.inp OK ( 5.26 sec) N3-7.inp OK ( 4.94 sec) N3-8.inp OK ( 4.92 sec) N3-9.inp OK ( 4.41 sec) N3-10.inp OK ( 3.24 sec) H2O-sic-ad-1.inp OK ( 3.84 sec) H2O-sic-ad-2.inp OK ( 3.27 sec) H-1.inp OK ( 3.23 sec) H-2.inp OK ( 3.53 sec) H2O-1.inp OK ( 3.86 sec) H2O.inp OK ( 4.36 sec) H2O-dist-1.inp OK ( 3.84 sec) H2O-dist-2.inp OK ( 4.52 sec) H2O-dist-3.inp OK ( 4.48 sec) H2O-dist-4.inp OK ( 3.89 sec) H2O-dist-8.inp OK ( 3.06 sec) H2_trip.inp OK ( 4.07 sec) C-sic-1.inp OK ( 4.85 sec) C-sic-2.inp OK ( 4.52 sec) C_ot.inp OK ( 3.00 sec) C_fermi.inp OK ( 2.92 sec) Al_fermi.inp OK ( 3.69 sec) H2O-plan-2.inp OK ( 4.49 sec) H2O-plan-3.inp OK ( 7.96 sec) H2O-broy.inp OK ( 5.00 sec) H2O-dist-17.inp OK ( 3.90 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ot-2 (175 of 303) done in 136.05 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-rtp-2 H2-emd_CN.inp OK ( 6.23 sec) H2-emd_EM.inp OK ( 4.65 sec) H2-emd_ETRS_PADE.inp OK ( 4.36 sec) H2-rtp_CN.inp OK ( 3.66 sec) H2-rtp_ETRS_PADE.inp OK ( 4.49 sec) H2-emd_restart.inp OK ( 4.90 sec) H2-emd_restart-1.inp OK ( 3.57 sec) H2-rtp_restart.inp OK ( 6.74 sec) H2-rtp_restart-1.inp OK ( 3.71 sec) H2-rtp-efield.inp OK ( 4.75 sec) H2-emd-efield.inp OK ( 5.85 sec) H2-emd-efield-ramp.inp OK ( 4.77 sec) H2-emd-efield-custom.inp OK ( 5.36 sec) H2-rtp_ETRS_ARNOLDI.inp OK ( 3.70 sec) H2-emd_ETRS_ARNOLDI.inp OK ( 8.55 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-rtp-2 (176 of 303) done in 75.31 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-md-extrap extrap-1.inp OK ( 5.32 sec) extrap-2.inp OK ( 4.55 sec) extrap-3.inp OK ( 4.62 sec) extrap-4.inp OK ( 4.49 sec) extrap-5.inp OK ( 4.28 sec) extrap-6.inp OK ( 3.87 sec) extrap-7.inp OK ( 4.35 sec) extrap-8.inp OK ( 4.29 sec) extrap-9.inp OK ( 5.11 sec) extrap-10.inp OK ( 4.89 sec) extrap-1-far.inp OK ( 4.61 sec) extrap-2-far.inp OK ( 4.49 sec) extrap-3-far.inp OK ( 4.49 sec) extrap-4-far.inp OK ( 4.43 sec) extrap-5-far.inp OK ( 5.21 sec) extrap-6-far.inp OK ( 4.26 sec) extrap-7-far.inp OK ( 3.91 sec) extrap-8-far.inp OK ( 5.74 sec) extrap-9-far.inp OK ( 4.97 sec) extrap-10-far.inp OK ( 4.80 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-md-extrap (177 of 303) done in 92.67 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp OK ( 11.55 sec) H2O_sccs_td_cd5_geo_opt.inp OK ( 13.22 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-sccs-3 (178 of 303) done in 24.76 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp OK ( 6.65 sec) CH_BeckeRoussel_R_1.0.inp OK ( 6.74 sec) H2O_BeckeRoussel_R_0.0.inp OK ( 3.43 sec) H2O_BeckeRoussel_R_1.0.inp OK ( 3.75 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp OK ( 3.53 sec) CH_LDA_HOLE_T_C_LR_1.0.inp OK ( 5.04 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp OK ( 4.03 sec) CH_PBE_HOLE_T_C_LR_1.0.inp OK ( 8.10 sec) CH_GV09_1.0.inp OK ( 12.32 sec) H2O_GV09_1.0.inp OK ( 11.93 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-hole-funct (179 of 303) done in 65.51 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-bs cu2cl6_m1_std.inp OK ( 9.83 sec) cu2cl6_m3_std.inp OK ( 9.77 sec) cu2cl6_m1_clp6cud9.inp OK ( 10.03 sec) cu2cl6_m3_clp6cud9.inp OK ( 9.57 sec) o2.inp OK ( 12.10 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-bs (180 of 303) done in 51.29 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp OK ( 5.09 sec) H2O-qmmm-gauss-14-geep-3.inp OK ( 3.32 sec) H2O-qmmm-gauss-14-geep-4.inp OK ( 3.49 sec) H2O-qmmm-gauss-14-geep-5.inp OK ( 4.55 sec) H2O-qmmm-gauss-14-geep-6.inp OK ( 4.27 sec) H2O-qmmm-gauss-14-geep-7.inp OK ( 3.10 sec) H2O-qmmm-gauss-14-geep-8.inp OK ( 2.61 sec) H2O-qmmm-gauss-14-geep-9.inp OK ( 2.89 sec) H2O-qmmm-gauss-14-geep-10.inp OK ( 4.92 sec) H2O-qmmm-gauss-14-geep-11.inp OK ( 4.02 sec) H2O-qmmm-gauss-14-geep-12.inp OK ( 3.60 sec) H2O-qmmm-gauss-14-geep-13.inp OK ( 4.64 sec) H2O-qmmm-gauss-14-geep-14.inp OK ( 6.89 sec) H2O-qmmm-gauss-14-geep-15.inp OK ( 5.95 sec) H2O-qmmm-gauss-14-geep-16.inp OK ( 5.69 sec) H2O-qmmm-gauss-14-geep-17.inp OK ( 5.99 sec) H2O-qmmm-gauss-14-geep-18.inp OK ( 8.59 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QMMM/QS/regtest-2-erf (181 of 303) done in 79.61 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-dm-ls-scf-1 H2-big-1.inp OK ( 4.93 sec) H2-big-2.inp OK ( 3.65 sec) H2-big-3.inp OK ( 3.65 sec) H2-big-4.inp OK ( 4.63 sec) H2-big-5.inp OK ( 4.53 sec) H2-big-6.inp OK ( 3.78 sec) H2-big-7.inp OK ( 5.24 sec) H2-big-8.inp OK ( 5.06 sec) H2-big-9.inp OK ( 4.84 sec) H2-big-10.inp OK ( 7.36 sec) H2-big-11.inp OK ( 12.27 sec) H2-big-12.inp OK ( 4.32 sec) H2O-32-se-ls-2.inp OK ( 4.76 sec) H2-big-nimages.inp OK ( 3.64 sec) H2O-32-dftb-ls-2.inp OK ( 4.33 sec) H2O-32-dftb-ls-2-2.inp OK ( 4.49 sec) H2O-32-dftb-ls-3.inp OK ( 3.66 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-dm-ls-scf-1 (182 of 303) done in 85.12 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp OK ( 8.64 sec) RI_laplace_MP2_CH3.inp OK ( 10.20 sec) RI_laplace_MP2_CH3_svd.inp OK ( 10.22 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ri-laplace-mp2 (183 of 303) done in 29.06 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-tddfpt H2O_tddfpt-s-1.inp OK ( 3.78 sec) H2O_tddfpt-t-1.inp OK ( 3.77 sec) NO_tddfpt-s-1.inp OK ( 6.52 sec) NO_tddfpt-t-1.inp OK ( 7.31 sec) H2O_tddfpt-s-2.inp OK ( 7.18 sec) H2O_tddfpt-t-2.inp OK ( 4.63 sec) NO_tddfpt-t-2.inp OK ( 7.01 sec) H2O_tddfpt-s-3.inp OK ( 4.09 sec) H2O_tddfpt-t-3.inp OK ( 5.64 sec) NO_tddfpt-s-3.inp OK ( 5.17 sec) NO_tddfpt-t-3.inp OK ( 8.08 sec) H2O_tddfpt_NTO.inp OK ( 4.35 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-tddfpt (184 of 303) done in 67.53 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/LIBTEST test_01.inp OK ( 6.53 sec) test_02.inp OK ( 5.54 sec) test_pw.inp OK ( 2.53 sec) test_pw_02.inp OK ( 2.41 sec) test_pw_03.inp OK ( 2.55 sec) test_pw_04.inp OK ( 7.11 sec) test_pw_05.inp OK ( 2.76 sec) test_cp_fm_gemm_01.inp OK ( 2.98 sec) test_cp_fm_gemm_02.inp OK ( 2.71 sec) eig.inp OK ( 3.41 sec) dbcsr_mm_blas.inp OK ( 5.67 sec) dbcsr_multistack.inp OK ( 3.57 sec) dbcsr_types.inp OK ( 2.97 sec) dbcsr_blocks_01.inp OK ( 3.05 sec) dbcsr_blocks_02.inp OK ( 3.93 sec) dbcsr_blocks_03.inp OK ( 4.59 sec) dbcsr_blocks_04.inp OK ( 3.64 sec) dbcsr_blocks_05.inp OK ( 3.33 sec) dbcsr_types_01.inp OK ( 2.95 sec) dbcsr_types_02.inp OK ( 4.01 sec) dbcsr_types_03.inp OK ( 3.49 sec) dbcsr_types_04.inp OK ( 3.21 sec) dbcsr_types_05.inp OK ( 3.60 sec) dbcsr_io_1.inp OK ( 2.63 sec) dbcsr_order_N.inp OK ( 5.91 sec) test_eri_mme_accuracy.inp OK ( 5.05 sec) test_eri_mme_accuracy_longrange.inp OK ( 4.06 sec) test_eri_mme_accuracy_yukawa.inp OK ( 6.03 sec) test_eri_mme_performance.inp OK ( 6.04 sec) test_minimax.inp OK ( 3.13 sec) test_shg_integrals_01.inp OK ( 5.01 sec) test_shg_integrals_02.inp OK ( 3.60 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/LIBTEST (185 of 303) done in 128.00 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/NNP/regtest-1 H2O-64_NNP_MD.inp OK ( 6.03 sec) H2O_C-NNP_MD.inp OK ( 4.02 sec) H2O-64_C-NNP_MD.inp OK ( 5.90 sec) H2O-64_C-NNP_MD-NpT.inp OK ( 6.31 sec) H2O-64_C-NNP_MD-NpT-numeric.inp OK ( 16.46 sec) H2O-64_C-NNP_biased_MD.inp OK ( 5.29 sec) H2O-64_C-NNP_biased_MD_restart.inp OK ( 5.98 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/NNP/regtest-1 (186 of 303) done in 50.00 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gpw-7 si8_pmix_otdiag.inp OK ( 7.39 sec) si8_broy_kry.inp OK ( 7.78 sec) si8_broy_kry_r.inp OK ( 11.19 sec) H2O-meta-mindisp.inp OK ( 5.92 sec) H2O-meta-mindisp2.inp OK ( 6.77 sec) si8_broy_lsd.inp OK ( 7.04 sec) md-01.inp OK ( 7.03 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gpw-7 (187 of 303) done in 53.13 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-3 silicon_cluster.inp OK ( 3.21 sec) silicon_cluster_2.inp OK ( 4.38 sec) silicon_cluster_3.inp OK ( 5.23 sec) silicon_cluster_4.inp OK ( 3.64 sec) silicon_cluster_5.inp OK ( 3.08 sec) silicon_cluster_6.inp OK ( 4.23 sec) al2o3.inp OK ( 4.59 sec) al2o3-res.inp OK ( 5.11 sec) nh3_4x6.inp OK ( 3.67 sec) nh3_4x6_npt.inp OK ( 4.87 sec) nh3_dist.inp OK ( 3.84 sec) nh3_dist_npt.inp OK ( 3.67 sec) cu_eam_0.inp OK ( 3.86 sec) cu_eam_1.inp OK ( 3.23 sec) cu_eam_2.inp OK ( 4.43 sec) cu_eam_3.inp OK ( 5.42 sec) NaCl.inp OK ( 3.60 sec) NaCl-H2O.inp OK ( 4.04 sec) water_2_TS.inp OK ( 5.56 sec) water_2_TS_CG.inp OK ( 9.59 sec) argon.inp OK ( 5.38 sec) 2d_pot.inp OK ( 3.42 sec) ace_ala_nme.inp OK ( 4.06 sec) ace_ala_nme-ambconn.inp OK ( 4.81 sec) ace_ala_nme-amber.inp OK ( 3.54 sec) agpt.inp OK ( 4.20 sec) flibe_nopol.inp OK ( 3.42 sec) fli_nopol_small1.inp OK ( 3.55 sec) fli_nopol_small2.inp OK ( 3.86 sec) fli_nopol_small3.inp OK ( 3.10 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-3 (188 of 303) done in 128.57 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-stress LiH-stress-lda-rks.inp OK ( 5.74 sec) LiH-stress-lda-uks.inp OK ( 5.65 sec) LiH-stress-pbe-rks.inp OK ( 5.53 sec) LiH-stress-pbe-uks.inp OK ( 7.54 sec) SiC-stress-pbe-nlcc.inp OK ( 4.87 sec) SiC-stress-tpss.inp OK ( 12.46 sec) LiH-stress-pbe-uks-vdW.inp OK ( 8.64 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-stress (189 of 303) done in 50.44 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp OK ( 3.39 sec) C4H10-qmmm-gauss-1.inp OK ( 3.09 sec) C4H10-qmmm-gauss-2.inp OK ( 4.19 sec) C4H10-qmmm-gauss-3.inp OK ( 4.19 sec) C4H10-qmmm-gauss-4.inp OK ( 5.59 sec) C4H10-qmmm-gauss-5.inp OK ( 4.26 sec) C4H10-qmmm-gauss-6.inp OK ( 4.45 sec) C4H10-qmmm-gauss-7.inp OK ( 4.07 sec) C4H10-qmmm-gauss-9.inp OK ( 3.90 sec) C4H10-qmmm-gauss-10.inp OK ( 4.87 sec) C4H10-qmmm-gauss-11.inp OK ( 4.57 sec) C11H24-qmmm-gauss-0.inp OK ( 6.29 sec) sio2-qmmm-gauss-1.inp OK ( 4.93 sec) sio2-qmmm-gauss-2.inp OK ( 4.26 sec) sio2-qmmm-gauss-3.inp OK ( 4.12 sec) constr.inp OK ( 5.75 sec) C4H10-qmmm-gauss-12.inp OK ( 4.44 sec) constr_hb_mm.inp OK ( 5.59 sec) constr_hb_qm.inp OK ( 5.58 sec) water_3_dist.inp OK ( 4.11 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QMMM/QS/regtest-3 (190 of 303) done in 91.67 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-cdft-4-3 HeH-noconstraint.inp OK ( 6.17 sec) HeH-cdft-newton-fd1.inp OK ( 8.76 sec) HeH-cdft-md-newton-1-1.inp OK ( 6.33 sec) HeH-cdft-md-broyden-5-1.inp OK ( 7.93 sec) HeH-cdft-md-broyden-5-5.inp OK ( 8.36 sec) HeH-mixed-cdft-md-newton-1-1.inp OK ( 8.59 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-cdft-4-3 (191 of 303) done in 46.13 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp OK ( 10.22 sec) RI_laplace_cubic_MP2_CH3.inp OK ( 12.19 sec) RI_laplace_cubic_MP2_CH3_svd.inp OK ( 12.37 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ri-laplace-mp2-cubic (192 of 303) done in 34.78 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp OK ( 6.64 sec) Cu-H2-qmmm-image-1-gpw.inp OK ( 7.07 sec) Cu-H2-qmmm-image-2.inp OK ( 7.22 sec) Cu-H2-qmmm-image-3.inp OK ( 8.27 sec) Cu-H2-qmmm-image-4.inp OK ( 4.69 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QMMM/QS/regtest-image (193 of 303) done in 33.89 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-mp2-4 H2O_NO_HFX.inp OK ( 9.17 sec) H2O_ADMM_MP2.inp OK ( 11.55 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-mp2-4 (194 of 303) done in 20.73 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-mp2-2 Ne2.inp OK ( 11.19 sec) H2O-02.inp OK ( 10.13 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-mp2-2 (195 of 303) done in 21.33 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp OK ( 3.79 sec) UO2-2x2x2-coord-scaled-3.inp OK ( 4.30 sec) UO2-2x2x2-binary_restart-1.inp OK ( 2.77 sec) UO2-2x2x2-binary_restart-2.inp OK ( 3.90 sec) UO2-2x2x2-binary_restart-3.inp OK ( 3.44 sec) UO2-2x2x2-binary_restart-4.inp OK ( 2.97 sec) UO2-2x2x2-binary_restart-cs-1.inp OK ( 2.88 sec) UO2-2x2x2-binary_restart-cs-2.inp OK ( 2.63 sec) UO2-2x2x2-binary_restart-cs-3.inp OK ( 2.95 sec) UO2-2x2x2-binary_restart-cs-4.inp OK ( 3.56 sec) UO2-2x2x2-binary_restart-scaled-1.inp OK ( 2.83 sec) UO2-2x2x2-binary_restart-scaled-2.inp OK ( 2.55 sec) UO2-2x2x2-binary_restart-scaled-3.inp OK ( 2.68 sec) UO2-2x2x2-binary_restart-scaled-4.inp OK ( 3.53 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp OK ( 2.98 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp OK ( 3.18 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp OK ( 3.88 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp OK ( 3.84 sec) UO2-switch2binary_restart-1.inp OK ( 4.11 sec) UO2-switch2binary_restart-2.inp OK ( 4.11 sec) UO2-switch2binary_restart-3.inp OK ( 3.84 sec) UO2-2x2x2-binary_restart-cs-5.inp OK ( 5.23 sec) UO2-2x2x2-binary_restart-cs-6.inp OK ( 3.81 sec) UO2-2x2x2-binary_restart-cs-7.inp OK ( 3.61 sec) UO2-2x2x2-binary_restart-cs-8.inp OK ( 4.09 sec) UO2-2x2x2-non-harm-cs.inp OK ( 4.65 sec) UO2-2x2x2-genpot_units.inp OK ( 4.06 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp OK ( 3.82 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp OK ( 5.04 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp OK ( 4.05 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp OK ( 3.94 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp OK ( 2.76 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp OK ( 3.29 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp OK ( 4.97 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp OK ( 4.36 sec) UO2-2x2x2-cascade-1.inp OK ( 4.82 sec) UO2-2x2x2-nocs2cs-nve-1.inp OK ( 3.29 sec) UO2-2x2x2-nocs2cs-nve-2.inp OK ( 2.57 sec) UO2-2x2x2-nocs2cs-nve-3.inp OK ( 2.60 sec) UO2-2x2x2-nocs2cs-nvt-1.inp OK ( 4.34 sec) UO2-2x2x2-nocs2cs-nvt-2.inp OK ( 3.96 sec) UO2-2x2x2-nocs2cs-nvt-3.inp OK ( 6.59 sec) UO2-2x2x2-nocs2cs-npt-1.inp OK ( 4.31 sec) UO2-2x2x2-nocs2cs-npt-2.inp OK ( 4.05 sec) UO2-2x2x2-nocs2cs-npt-3.inp OK ( 4.08 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp OK ( 2.85 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp OK ( 3.28 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp OK ( 3.00 sec) UO2-2x2x2-geo_opt-bfgs.inp OK ( 3.44 sec) UO2-2x2x2-geo_opt-cg.inp OK ( 3.04 sec) UO2-2x2x2-geo_opt-lbfgs.inp OK ( 3.37 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp OK ( 4.41 sec) UO2-2x2x2-cs-geo_opt-cg.inp OK ( 3.24 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp OK ( 3.53 sec) UO2-4x4x4-fixd.inp OK ( 4.39 sec) UO2-4x4x4-cs-fixd.inp OK ( 4.49 sec) UO2-4x4x4-cs-fixd-restart.inp OK ( 3.95 sec) UO2-4x4x4-cs-fixd-nvt.inp OK ( 4.52 sec) UO2-4x4x4-cs-fixd-npt.inp OK ( 4.56 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-7-2 (196 of 303) done in 221.06 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp OK ( 4.63 sec) H2O-qmmm-gauss-14-geep-3.inp OK ( 3.83 sec) H2O-qmmm-gauss-14-geep-4.inp OK ( 6.58 sec) H2O-qmmm-gauss-14-geep-5.inp OK ( 4.20 sec) H2O-qmmm-gauss-14-geep-6.inp OK ( 3.95 sec) H2O-qmmm-gauss-14-geep-7.inp OK ( 4.09 sec) H2O-qmmm-gauss-14-geep-8.inp OK ( 4.24 sec) H2O-qmmm-gauss-14-geep-9.inp OK ( 3.98 sec) H2O-qmmm-gauss-14-geep-10.inp OK ( 3.05 sec) H2O-qmmm-gauss-14-geep-11.inp OK ( 3.76 sec) H2O-qmmm-gauss-14-geep-12.inp OK ( 3.67 sec) H2O-qmmm-gauss-14-geep-13.inp OK ( 4.25 sec) H2O-qmmm-gauss-14-geep-14.inp OK ( 4.36 sec) H2O-qmmm-gauss-14-geep-15.inp OK ( 3.72 sec) H2O-qmmm-gauss-14-geep-16.inp OK ( 4.32 sec) H2O-qmmm-gauss-14-geep-17.inp OK ( 4.69 sec) H2O-qmmm-gauss-14-geep-18.inp OK ( 14.59 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QMMM/QS/regtest-2-swave (197 of 303) done in 81.91 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-mp2-3 H2O-03.inp OK ( 7.47 sec) CH3_GPW.inp OK ( 10.60 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-mp2-3 (198 of 303) done in 18.07 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-cdft-3 HeH-noconstraint.inp OK ( 4.21 sec) HeH-cdft-state-1.inp OK ( 5.60 sec) HeH-cdft-state-2.inp OK ( 5.52 sec) HeH-mixed-cdft-1.inp OK ( 3.23 sec) HeH-mixed-cdft-2.inp OK ( 3.89 sec) HeH-mixed-cdft-3.inp OK ( 3.74 sec) HeH-mixed-cdft-11.inp OK ( 4.27 sec) HeH-mixed-cdft-4.inp OK ( 4.33 sec) HeH-mixed-cdft-5.inp OK ( 3.74 sec) HeH-mixed-cdft-6.inp OK ( 5.48 sec) HeH-mixed-cdft-7.inp OK ( 5.33 sec) HeH-mixed-cdft-12.inp OK ( 4.33 sec) HeH-mixed-cdft-8.inp OK ( 3.99 sec) HeH-mixed-cdft-9.inp OK ( 3.75 sec) HeH-mixed-cdft-10.inp OK ( 7.45 sec) HeH-mixed-cdft-13.inp OK ( 3.71 sec) HeH-mixed-cdft-14.inp OK ( 4.16 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-cdft-3 (199 of 303) done in 76.74 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp OK ( 4.95 sec) H2O-VIB-MS-INT-2.inp OK ( 4.49 sec) vib-mixed.inp OK ( 7.28 sec) dip-mixed.inp OK ( 3.98 sec) vib-int-mixed.inp OK ( 22.22 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ot-1-vib (200 of 303) done in 42.92 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gpw-6-4 c8_kerker_gapw.inp OK ( 4.44 sec) c8_broy.inp OK ( 5.26 sec) c8_broy_gop.inp OK ( 6.02 sec) c8_broy_gapw.inp OK ( 5.95 sec) c8_broy_gapw_gop.inp OK ( 8.69 sec) Ne_nlcc_md.inp OK ( 6.85 sec) c8_broy_elpa.inp OK ( 4.50 sec) Ne_GAPW_nlcc_md.inp OK ( 6.59 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gpw-6-4 (201 of 303) done in 48.31 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp OK ( 4.71 sec) C11H24-qmmmgapw-gauss-0.inp OK ( 4.48 sec) H2O-qmmm-gapw-fdbg.inp OK ( 10.56 sec) H2O-qmmm-hfx.inp OK ( 9.07 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QMMM/QS/regtest-gapw (202 of 303) done in 28.82 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-1-3 TNF2.inp OK ( 3.17 sec) TNF2_OPLS.inp OK ( 4.15 sec) H+.inp OK ( 4.08 sec) ef.inp OK ( 3.61 sec) h2o-32-g3x3-mult.inp OK ( 5.41 sec) 1atom_multipole.inp OK ( 2.46 sec) multipole_charge.inp OK ( 2.79 sec) multipole_charge_check.inp OK ( 2.61 sec) multipole_charge2.inp OK ( 2.50 sec) multipole_charge3.inp OK ( 3.51 sec) multipole_charge_dipole.inp OK ( 3.72 sec) multipole_charge_quadrupole.inp OK ( 2.98 sec) multipole_dipole.inp OK ( 2.80 sec) multipole_dipole_quadrupole.inp OK ( 3.86 sec) multipole_quadrupole.inp OK ( 5.13 sec) multipole_zero.inp OK ( 3.76 sec) deca_ala_include.inp OK ( 5.17 sec) multipole_ch_dip.dbg_f.inp OK ( 3.99 sec) multipole_ch_dip.dbg_f_real.inp OK ( 4.22 sec) multipole_ch_dip.dbg_f_rec.inp OK ( 4.68 sec) multipole_ch_dip_qu.dbg_f.inp OK ( 3.12 sec) multipole_ch_qu.dbg_f.inp OK ( 3.94 sec) multipole_ch_qu.dbg_f_real.inp OK ( 6.43 sec) multipole_ch_qu.dbg_f_rec.inp OK ( 5.95 sec) multipole_charge.dbg_f.inp OK ( 3.52 sec) multipole_charge.dbg_f_real.inp OK ( 3.42 sec) multipole_charge.dbg_f_rec.inp OK ( 3.17 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-1-3 (203 of 303) done in 104.16 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-chi-1 H2O-chi-gpw-1.inp OK ( 5.60 sec) H2O-chi-gpw-2.inp OK ( 5.87 sec) O2-uks-chi-gpw-1.inp OK ( 9.72 sec) O2-uks-chi-gpw-2.inp OK ( 7.93 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-chi-1 (204 of 303) done in 29.13 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp OK ( 7.60 sec) CH3_B2PLYP_allelec.inp OK ( 10.99 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-double-hybrid-3 (205 of 303) done in 18.59 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp OK ( 6.04 sec) CH3-hybrid-b3lyp-lsd-g03.inp OK ( 6.50 sec) CH3-hybrid-handh-lsd.inp OK ( 5.78 sec) CH3-hybrid-handhlyp-lsd.inp OK ( 5.92 sec) CH3-hybrid-pbe0-lsd.inp OK ( 5.62 sec) NE-hybrid-HSE03-lda.inp OK ( 7.81 sec) NE-hybrid-HSE06-lda.inp OK ( 5.57 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-hybrid-2 (206 of 303) done in 43.24 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-cdft-4-2 HeH-noconstraint.inp OK ( 4.33 sec) HeH-cdft-newton-fd1backward.inp OK ( 4.71 sec) HeH-cdft-newton-fd2.inp OK ( 4.77 sec) HeH-cdft-newton-fd1central.inp OK ( 4.76 sec) HeH-cdft-newton-ls-fd2backward.inp OK ( 8.39 sec) HeH-cdft-newton-fd1backward-restjacobian.inp OK ( 4.18 sec) HeH-cdft-newton-contls-fd2backward.inp OK ( 8.88 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-cdft-4-2 (207 of 303) done in 40.02 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-1-2 water_3.inp OK ( 3.75 sec) water_3_g3x3.inp OK ( 3.59 sec) water_3_dist.inp OK ( 3.43 sec) water32_hbonds_2.inp OK ( 3.44 sec) water_hbonds_dist.inp OK ( 3.80 sec) ethene.inp OK ( 4.08 sec) butane.inp OK ( 4.81 sec) deca_ala.inp OK ( 5.45 sec) deca_ala2.inp OK ( 3.54 sec) deca_ala2_xyz.inp OK ( 4.36 sec) deca_ala2_xyz_pdb.inp OK ( 3.77 sec) deca_ala3.inp OK ( 3.06 sec) deca_ala_reftraj.inp OK ( 2.86 sec) deca_ala4.inp OK ( 3.31 sec) deca_ala_reftraj2.inp OK ( 3.43 sec) deca_ala_reftraj3.inp OK ( 2.74 sec) deca_ala5.inp OK ( 2.96 sec) h2po4.inp OK ( 3.37 sec) multi_psf.inp OK ( 4.98 sec) multi_frag.inp OK ( 7.24 sec) multi_frag_check.inp OK ( 5.55 sec) deca_ala_intern.inp OK ( 2.46 sec) water_intern.inp OK ( 4.18 sec) argon_msst.inp OK ( 2.97 sec) argon_msst_damped.inp OK ( 3.23 sec) h2.inp OK ( 3.77 sec) h2_parse.inp OK ( 2.76 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-1-2 (208 of 303) done in 102.89 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/NEB/regtest-4 NEB-MIXED.inp OK ( 4.22 sec) 2gly_IT-NEB-CV.inp OK ( 6.61 sec) 2gly_IT-NEB-CV-res.inp OK ( 5.35 sec) UO2-2x2x2-CI-NEB-core-shell.inp OK ( 7.10 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp OK ( 6.50 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/NEB/regtest-4 (209 of 303) done in 29.78 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-kp-3 cc1.inp OK ( 19.91 sec) bn1.inp OK ( 2.95 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-kp-3 (210 of 303) done in 22.86 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-dft-filtermat Si_bulk8.inp OK ( 7.77 sec) Si_bulk8-2.inp OK ( 8.21 sec) Si_bulk8-3.inp OK ( 8.66 sec) Si_bulk8-4.inp OK ( 8.29 sec) Si_bulk8-5.inp OK ( 8.39 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-dft-filtermat (211 of 303) done in 41.33 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/SE/regtest-3-3 wfn_ex1.inp OK ( 5.95 sec) wfn_ex2.inp OK ( 6.91 sec) wfn_ex3.inp OK ( 8.00 sec) wfn_ex4.inp OK ( 6.58 sec) H2O-4.inp OK ( 9.36 sec) LiH.inp OK ( 3.88 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/SE/regtest-3-3 (212 of 303) done in 40.69 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp OK ( 3.10 sec) ace_ala_nme_pm6_01.inp OK ( 6.54 sec) ace_ala_nme_pm6_02.inp OK ( 3.84 sec) ace_ala_nme_pm6_03.inp OK ( 3.78 sec) ace_ala_nme_pm6_04.inp OK ( 3.83 sec) ace_ala_nme_pm6_05.inp OK ( 4.41 sec) ace_ala_nme_pm6_06.inp OK ( 4.98 sec) ace_ala_nme_pm6_07.inp OK ( 5.20 sec) ace_ala_nme_pm6_08.inp OK ( 6.31 sec) ace_ala_nme_pm6_09.inp OK ( 3.76 sec) ace_ala_nme_pm6_10.inp OK ( 3.62 sec) ace_ala_nme_pm6_11.inp OK ( 3.55 sec) ace_ala_nme_pm6_12.inp OK ( 3.69 sec) H2O-32-dftb-trs4.inp OK ( 3.84 sec) H2O-32-dftb-ls-5.inp OK ( 3.73 sec) H2O-32-dftb-ls-6.inp OK ( 3.51 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-dm-ls-scf-2 (213 of 303) done in 67.70 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gw-ic-model IC_no_wf_update.inp OK ( 15.66 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gw-ic-model (214 of 303) done in 15.66 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-epr-2 NO2-EPR-1.inp OK ( 12.58 sec) NO2-EPR-2.inp OK ( 6.10 sec) NO2-EPR-3.inp OK ( 8.00 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-epr-2 (215 of 303) done in 26.68 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp OK ( 8.15 sec) H2O_B2PLYP.inp OK ( 6.17 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-double-hybrid-1 (216 of 303) done in 14.32 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-meta H2O-IP-meta.inp OK ( 18.65 sec) acid_water_meta.inp OK ( 6.04 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-meta (217 of 303) done in 24.69 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-2 H2O-32_ewald.inp OK ( 3.51 sec) H2O-32_PME.inp OK ( 3.25 sec) H2O-32_SPME.inp OK ( 3.02 sec) H2O-32_SPME_avg2.inp OK ( 3.41 sec) H2O-32_SPME_res_1.inp OK ( 3.77 sec) H2O-32_SPME_res_2.inp OK ( 3.48 sec) H2O-32_SPME_res_3.inp OK ( 4.18 sec) H2O-32_SPME_res_4.inp OK ( 3.75 sec) H2O-32_NPT.inp OK ( 3.33 sec) H2O-32_NPT_res_1.inp OK ( 2.87 sec) H2O-32_NPT_res_2.inp OK ( 3.08 sec) H2O-32_NPT_res_3.inp OK ( 4.28 sec) H2O-32_NPT_res_4.inp OK ( 3.64 sec) H2O-32_NPT_res_5.inp OK ( 3.11 sec) water_IPBV.inp OK ( 3.51 sec) water_IPBV_flex.inp OK ( 6.07 sec) sod.inp OK ( 2.90 sec) sod2.inp OK ( 3.04 sec) H2O-32_SPME_fixed.inp OK ( 4.22 sec) H2O-32_SPME_fixed_mol.inp OK ( 3.98 sec) nacl_wat.inp OK ( 4.70 sec) H2O-ST_debug.inp OK ( 5.32 sec) H2O-32_SPME_fixed_clv.inp OK ( 3.37 sec) H2O-32_SPME_fixed_cross_clv.inp OK ( 3.90 sec) H2O_cs_intra_debug.inp OK ( 6.02 sec) H2O_cs_intra_debug.inp OK ( 6.06 sec) H2O_cs_intra_geo_opt.inp OK ( 3.53 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-2 (218 of 303) done in 105.30 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp OK ( 4.79 sec) dftd2_t1.inp OK ( 2.93 sec) dftd2_t2.inp OK ( 2.42 sec) dftd2_t3.inp OK ( 2.55 sec) dftd2_t4.inp OK ( 3.10 sec) dftd3_t1.inp OK ( 2.91 sec) dftd3_t2.inp OK ( 4.82 sec) dftd3_t3.inp OK ( 3.47 sec) dftd3src1.inp OK ( 4.70 sec) dftd3src2.inp OK ( 10.76 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-dft-vdw-corr-1 (219 of 303) done in 42.45 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-nlmo pipek_C6H6.inp OK ( 16.05 sec) Si-nlmos.inp OK ( 11.40 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-nlmo (220 of 303) done in 27.45 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/xTB/regtest-4 H2O-32-xtb-ls-1.inp OK ( 5.12 sec) H2O-32-xtb-ls-2.inp OK ( 4.73 sec) H2O-32-xtb-ls-3.inp OK ( 3.78 sec) H2O-32-xtb-ls-4.inp OK ( 3.88 sec) H2O-32-xtb-ls-5.inp OK ( 3.35 sec) H2O-32-xtb-ls-6.inp OK ( 3.39 sec) H2O-32-xtb-ls-7.inp OK ( 3.52 sec) H2O-32-xtb-ls-8.inp OK ( 4.00 sec) H2O-xtb-tc2-1.inp OK ( 4.23 sec) H2O-xtb-tc2-2.inp OK ( 3.71 sec) H2O-32-xtb-trs4.inp OK ( 3.50 sec) H2O-32-xtb-trs4-dyn.inp OK ( 3.75 sec) h2o_vib.inp OK ( 6.39 sec) tmol.inp OK ( 4.18 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/xTB/regtest-4 (221 of 303) done in 57.54 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gpw-9 nlcc-mix.inp OK ( 9.02 sec) C2H4_GRRM.inp OK ( 2.84 sec) h2o_GRRM.inp OK ( 5.86 sec) C2H4_frozen_GRRM.inp OK ( 3.36 sec) h2o_frozen_GRRM.inp OK ( 4.99 sec) C2H4_SCINE.inp OK ( 3.50 sec) h2o_SCINE.inp OK ( 8.11 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gpw-9 (222 of 303) done in 37.68 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QMMM/QS/regtest-4 crys_per_qmmm.inp OK ( 5.38 sec) crys_per_qmmm_anal.inp OK ( 5.16 sec) crys_per_qmmm_spln.inp OK ( 5.00 sec) crys_per_qmmm_none.inp OK ( 4.14 sec) acn-qmmm-re.inp OK ( 3.35 sec) acn-conn-1.inp OK ( 4.33 sec) wat_nacl.inp OK ( 4.91 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QMMM/QS/regtest-4 (223 of 303) done in 32.26 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-mp2-1 H2O-01.inp OK ( 7.61 sec) Li.inp OK ( 10.34 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-mp2-1 (224 of 303) done in 17.95 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/DFTB/regtest-nonscc ch2o-1.inp OK ( 2.74 sec) ch2o-2.inp OK ( 3.28 sec) ch2o-3.inp OK ( 3.13 sec) ch2o-r.inp OK ( 2.71 sec) h2-1.inp OK ( 2.84 sec) h2-2.inp OK ( 2.43 sec) h2-3.inp OK ( 5.03 sec) h2-4.inp OK ( 2.80 sec) h2o-32_1.inp OK ( 2.85 sec) h2o-32_2.inp OK ( 2.72 sec) h2o-32_3.inp OK ( 2.97 sec) h2o-32_4.inp OK ( 5.51 sec) MoS.inp OK ( 3.13 sec) n2.inp OK ( 4.60 sec) s2.inp OK ( 3.05 sec) ch2o_atprop.inp OK ( 5.31 sec) MoS_atprop.inp OK ( 3.36 sec) h2o-32_atprop.inp OK ( 3.84 sec) co2_1.inp OK ( 3.13 sec) co2_2.inp OK ( 3.88 sec) co2_3.inp OK ( 3.34 sec) si_kp1.inp OK ( 5.01 sec) si_kp2.inp OK ( 10.62 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/DFTB/regtest-nonscc (225 of 303) done in 88.27 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-cdft-4-1 HeH-noconstraint.inp OK ( 4.53 sec) HeH-cdft-secant.inp OK ( 4.72 sec) HeH-cdft-broyden-bt1.inp OK ( 7.52 sec) HeH-cdft-broyden-bt2.inp OK ( 7.07 sec) HeH-cdft-broyden-bt1explicit.inp OK ( 5.82 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-cdft-4-1 (226 of 303) done in 29.65 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp OK ( 12.64 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-sccs-2 (227 of 303) done in 12.64 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-8 G87.inp OK ( 5.36 sec) G87_2.inp OK ( 5.19 sec) G96.inp OK ( 6.21 sec) G96_ei_scale.inp OK ( 5.75 sec) water.inp OK ( 6.94 sec) water_vel.inp OK ( 4.31 sec) water_2.inp OK ( 4.58 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-8 (228 of 303) done in 38.35 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-almo-eda almo-eda-x.inp OK ( 11.87 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-almo-eda (229 of 303) done in 11.87 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-4 acn.inp OK ( 4.47 sec) nh3-meta-1.inp OK ( 4.28 sec) nh3-meta-ref.inp OK ( 4.11 sec) nh3-meta-ref2.inp OK ( 4.23 sec) nh3-meta-2.inp OK ( 4.33 sec) ethene_colv0.inp OK ( 3.67 sec) ethene_colv1.inp OK ( 4.27 sec) ethene_colv1_npt.inp OK ( 4.59 sec) ethene_colv2.inp OK ( 3.94 sec) ethene_colv2_npt.inp OK ( 3.84 sec) H2O-32_SPME_fp.inp OK ( 3.24 sec) H2O-restraint.inp OK ( 3.66 sec) ethene-restraint.inp OK ( 3.69 sec) ethene-restraint2.inp OK ( 3.65 sec) ethene-no-restraint.inp OK ( 3.11 sec) ethene-ck-restraint.inp OK ( 4.74 sec) H2O-restraint_3x3.inp OK ( 3.67 sec) nh3-restraint4x6.inp OK ( 3.33 sec) nh3-restraint-fixd.inp OK ( 3.10 sec) loop.inp OK ( 3.54 sec) pentadiene.inp OK ( 3.75 sec) cyhex.inp OK ( 3.78 sec) cycbut.inp OK ( 4.24 sec) H2O-1.inp OK ( 2.65 sec) H2O-2-mul0.inp OK ( 4.29 sec) H2O-2-ovwr.inp OK ( 3.06 sec) H2O-2-multi.inp OK ( 3.12 sec) H2O-2-multi-pw.inp OK ( 2.56 sec) h2o2_amber.inp OK ( 2.85 sec) gly_amber.inp OK ( 3.47 sec) mol_amber.inp OK ( 2.99 sec) acn_respa.inp OK ( 3.32 sec) nh3-restraint-fixd-2.inp OK ( 2.92 sec) nh3_wat-restraint-fixd-3.inp OK ( 4.25 sec) nh3_wat-restraint-fixd-4.inp OK ( 4.38 sec) nh3_bfgs.inp OK ( 3.43 sec) nh3_bfgs_r.inp OK ( 3.63 sec) ethene_colv1_growth.inp OK ( 3.72 sec) ethene_colv1_growth_lim.inp OK ( 4.25 sec) H2O-restraint_2.inp OK ( 3.22 sec) H2O-restraint_2r.inp OK ( 4.16 sec) nh3-meta-walks_1.inp OK ( 5.16 sec) nh3-meta-walks_2.inp OK ( 6.94 sec) nh3-meta-walks_1r.inp OK ( 4.29 sec) nh3-meta-walks_2r.inp OK ( 4.29 sec) H2O-meta-combine.inp OK ( 2.86 sec) lewis.inp OK ( 3.07 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-4 (230 of 303) done in 178.14 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QMMM/xTB/regtest wdim_scc.inp OK ( 3.23 sec) wdim_nonscc.inp OK ( 3.02 sec) wdimmc_scc.inp OK ( 2.80 sec) wdimmc_nonscc.inp OK ( 3.73 sec) epc_1.inp OK ( 3.30 sec) epc_2.inp OK ( 3.23 sec) epc_3.inp OK ( 3.29 sec) epc_4.inp OK ( 3.22 sec) fdeb_1.inp OK ( 5.05 sec) fdeb_2.inp OK ( 4.31 sec) fdeb_3.inp OK ( 5.58 sec) fdeb_4.inp OK ( 6.41 sec) fdeb_5.inp OK ( 4.77 sec) fdeb_6.inp OK ( 5.17 sec) fdeb_7.inp OK ( 5.87 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QMMM/xTB/regtest (231 of 303) done in 63.01 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp OK ( 4.01 sec) nh3_g4x6_excl_qm.inp OK ( 4.26 sec) water_colv_excl_mm.inp OK ( 5.93 sec) water_colv_excl_qm.inp OK ( 5.22 sec) water_fixd_excl_mm.inp OK ( 6.46 sec) water_fixd_excl_qm.inp OK ( 5.53 sec) water_g3x3_excl_mm.inp OK ( 3.92 sec) water_g3x3_excl_qm.inp OK ( 4.02 sec) Si_tersoff_qmmm.inp OK ( 8.73 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QMMM/SE/regtest_2 (232 of 303) done in 48.08 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp OK ( 7.32 sec) si8_lsd_broy_wc_list.inp OK ( 5.68 sec) si8_lsd_broy_wc_list_rst.inp OK ( 6.07 sec) si8_lsd_broy_fm0.2.inp OK ( 5.57 sec) c8_kerker.inp OK ( 4.10 sec) c8_pmix.inp OK ( 4.01 sec) c8_pmix_gapw.inp OK ( 5.78 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gpw-6-3 (233 of 303) done in 38.54 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-md-lgvregion langevin_regions-1.inp OK ( 3.96 sec) langevin_regions-2.inp OK ( 5.00 sec) langevin_regions-3.inp OK ( 3.98 sec) langevin_regions-4.inp OK ( 4.71 sec) langevin_regions-5.inp OK ( 5.32 sec) langevin_regions-6.inp OK ( 5.64 sec) langevin_regions-7.inp OK ( 5.54 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-md-lgvregion (234 of 303) done in 34.15 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gpw-2-1 H2-vib.inp OK ( 5.83 sec) H2-vib_tc.inp OK ( 5.77 sec) H2O-2.inp OK ( 3.86 sec) H2O-3.inp OK ( 4.29 sec) H2O-4.inp OK ( 3.75 sec) ZrO.inp OK ( 3.77 sec) Ar-12.inp OK ( 4.64 sec) Ar-13.inp OK ( 3.69 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gpw-2-1 (235 of 303) done in 35.61 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gapw-2 Li-ROKS.inp OK ( 3.54 sec) NO2-ROKS.inp OK ( 4.76 sec) C-levelshift.inp OK ( 3.65 sec) H2-pbe-restart-run.inp OK ( 7.37 sec) H2-pbe-restart-rerun.inp OK ( 3.29 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-gapw-2 (236 of 303) done in 22.61 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-cdft-1 water-noconstraint.inp OK ( 4.59 sec) water-cdft-1.inp OK ( 3.15 sec) water-cdft-2.inp OK ( 3.59 sec) water-cdft-3.inp OK ( 3.71 sec) water-cdft-4.inp OK ( 3.81 sec) water-cdft-5.inp OK ( 4.24 sec) water-cdft-6.inp OK ( 3.47 sec) water-cdft-9.inp OK ( 8.36 sec) water-cdft-7.inp OK ( 4.24 sec) water-cdft-8.inp OK ( 3.26 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-cdft-1 (237 of 303) done in 42.41 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp OK ( 7.48 sec) H2O_DSD-BLYP.inp OK ( 8.04 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-double-hybrid-2 (238 of 303) done in 15.53 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-all-electron H2O-xrd.inp OK ( 5.66 sec) H2O-rhotot-cube.inp OK ( 5.55 sec) NO2-rhotot-cube.inp OK ( 8.86 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-all-electron (239 of 303) done in 20.06 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ot-refine h2o_ot_refine_1.inp OK ( 3.23 sec) h2o_ot_refine_2.inp OK ( 3.21 sec) h2o_ot_refine_diis_1.inp OK ( 3.37 sec) h2o_ot_refine_diis_2.inp OK ( 3.99 sec) o2_ot_refine_1.inp OK ( 5.90 sec) o2_ot_refine_2.inp OK ( 4.22 sec) o2_ot_refine_diis_1.inp OK ( 4.09 sec) o2_ot_refine_diis_2.inp OK ( 4.42 sec) ethylene_l1_loc.inp OK ( 4.13 sec) o2_ot_refine_roks.inp OK ( 4.11 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ot-refine (240 of 303) done in 40.68 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QMMM/QS/regtest-shell-pol input_rigid.inp OK ( 10.10 sec) input_shell.inp OK ( 9.87 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QMMM/QS/regtest-shell-pol (241 of 303) done in 19.97 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QMMM/DFTB/regtest wdim_scc.inp OK ( 4.61 sec) wdim_nonscc.inp OK ( 4.70 sec) wdimmc_scc.inp OK ( 5.94 sec) wdimmc_nonscc.inp OK ( 4.95 sec) epc_1.inp OK ( 3.14 sec) epc_2.inp OK ( 3.31 sec) epc_3.inp OK ( 2.85 sec) epc_4.inp OK ( 3.19 sec) fdeb_1.inp OK ( 4.50 sec) fdeb_2.inp OK ( 4.96 sec) fdeb_3.inp OK ( 6.49 sec) fdeb_4.inp OK ( 4.96 sec) fdeb_5.inp OK ( 4.91 sec) fdeb_6.inp OK ( 5.31 sec) fdeb_7.inp OK ( 5.64 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QMMM/DFTB/regtest (242 of 303) done in 69.46 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-10 ar3_angvel_zero_000.inp OK ( 4.45 sec) ar3_angvel_zero_001.inp OK ( 2.33 sec) ar3_angvel_zero_002.inp OK ( 4.28 sec) water_2_angvel_zero_000.inp OK ( 3.12 sec) water_2_angvel_zero_001.inp OK ( 3.45 sec) water_2_angvel_zero_002.inp OK ( 3.17 sec) nh3-meta-0.inp OK ( 3.28 sec) nh3-meta-1.inp OK ( 3.91 sec) nh3-meta-2.inp OK ( 3.58 sec) nh3-meta-3.inp OK ( 3.94 sec) nh3-meta-4.inp OK ( 4.95 sec) c60_pl_pl_angl1_restr.inp OK ( 5.75 sec) c60_pl_pl_angl2_restr.inp OK ( 4.88 sec) c60_meta_lagr.inp OK ( 3.37 sec) 2gly_mtd_rp_dp_rmsd.inp OK ( 3.69 sec) 2gly_mtd_rprmsd.inp OK ( 3.37 sec) 2gly_mtd_dprmsd.inp OK ( 4.17 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-10 (243 of 303) done in 65.68 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/ATOM/regtest-2 H.inp OK ( 3.24 sec) He_1.inp OK ( 3.52 sec) He_2.inp OK ( 2.80 sec) He_3.inp OK ( 5.16 sec) He_5.inp OK ( 3.44 sec) F_1.inp OK ( 4.21 sec) F_2.inp OK ( 3.56 sec) F_3.inp OK ( 3.01 sec) F_4.inp OK ( 2.27 sec) F_5.inp OK ( 3.09 sec) U.inp OK ( 5.99 sec) Ru.inp OK ( 4.78 sec) Ru_basis.inp OK ( 3.31 sec) Ru_conf.inp OK ( 7.17 sec) atom_1.inp OK ( 2.92 sec) atom_2.inp OK ( 3.98 sec) atom_3.inp OK ( 2.81 sec) atom_4.inp OK ( 4.64 sec) atom_5.inp OK ( 3.17 sec) atom_c1.inp OK ( 2.75 sec) atom_c2.inp OK ( 4.96 sec) atom_c3.inp OK ( 4.90 sec) atom_c4.inp OK ( 3.13 sec) atom_c5.inp OK ( 2.77 sec) slater_0.inp OK ( 2.62 sec) slater_1.inp OK ( 3.05 sec) slater_2.inp OK ( 3.13 sec) slater_3.inp OK ( 3.17 sec) slater_4.inp OK ( 2.94 sec) slater_5.inp OK ( 3.28 sec) slater_6.inp OK ( 4.35 sec) slater_7.inp OK ( 3.63 sec) slater_8.inp OK ( 2.45 sec) slater_9.inp OK ( 2.79 sec) slater_10.inp OK ( 2.62 sec) Hg.inp OK ( 5.02 sec) C.inp OK ( 3.56 sec) C_ADMM.inp OK ( 3.79 sec) C_tpss.inp OK ( 3.47 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/ATOM/regtest-2 (244 of 303) done in 141.44 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-hirshfeld htest_1.inp OK ( 5.15 sec) htest_2.inp OK ( 3.16 sec) htest_3.inp OK ( 3.95 sec) htest_4.inp OK ( 3.04 sec) htest_5.inp OK ( 3.55 sec) htest_6.inp OK ( 3.16 sec) htest_7.inp OK ( 3.49 sec) htest_8.inp OK ( 3.68 sec) htest_9.inp OK ( 4.47 sec) hlsd_1.inp OK ( 4.14 sec) hlsd_2.inp OK ( 3.55 sec) hlsd_3.inp OK ( 4.20 sec) hlsd_4.inp OK ( 4.05 sec) hlsd_5.inp OK ( 4.19 sec) hlsd_6.inp OK ( 4.76 sec) hlsd_7.inp OK ( 6.38 sec) hlsd_8.inp OK ( 3.60 sec) hlsd_9.inp OK ( 3.12 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-hirshfeld (245 of 303) done in 71.63 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp OK ( 7.89 sec) h2o-nmr-nics-1.inp OK ( 5.51 sec) no-gapw-nics.inp OK ( 5.26 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-nmr-3 (246 of 303) done in 18.66 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/FE/regtest-1 Solv_alch_chng.inp OK ( 6.73 sec) Solv_alch_chng_dist.inp OK ( 6.83 sec) Solv_alch_chng_simpl.inp OK ( 5.68 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/FE/regtest-1 (247 of 303) done in 19.24 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-as h2o.inp OK ( 5.73 sec) be.inp OK ( 8.60 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-as (248 of 303) done in 14.33 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp OK ( 6.22 sec) H2O-hybrid-bhandhlyp.inp OK ( 5.84 sec) H2O-hybrid-pbe0.inp OK ( 5.65 sec) H2O-hybrid-b3lyp.inp OK ( 4.71 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-hybrid-1 (249 of 303) done in 22.43 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-hfx-2 H2O-c.inp OK ( 4.31 sec) H2O-sl.inp OK ( 3.71 sec) H2O-lsd-c.inp OK ( 3.63 sec) H2O-lsd-sl.inp OK ( 4.64 sec) H2O-lsd-c_ic.inp OK ( 3.94 sec) H2O-lsd-sl_ic.inp OK ( 4.86 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-hfx-2 (250 of 303) done in 25.08 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp OK ( 4.34 sec) H2O-dft-ls-NEWTONSCHULZ.inp OK ( 3.57 sec) H2O-dft-ls-PROOT3.inp OK ( 3.67 sec) H2O-dft-ls-PROOT4.inp OK ( 4.88 sec) H2O-dft-ls-PROOT5.inp OK ( 3.98 sec) H2O-dft-ls-NEWTONSCHULZ3.inp OK ( 3.43 sec) H2O-dft-ls-NEWTONSCHULZ4.inp OK ( 3.94 sec) H2O-dft-ls-NEWTONSCHULZ5.inp OK ( 4.20 sec) H2O-dft-ls-NEWTONSCHULZ6.inp OK ( 3.99 sec) H2O-dft-ls-NEWTONSCHULZ7.inp OK ( 4.23 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp OK ( 3.39 sec) H2O-dft-ls-SUBMATRIX-NS.inp OK ( 4.38 sec) H2O-dft-ls-SUBMATRIX-NS3.inp OK ( 4.40 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp OK ( 4.30 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp OK ( 4.80 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp OK ( 4.75 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-dm-ls-scf-4 (251 of 303) done in 66.25 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-rtp-1 H2plus-rtp.inp OK ( 5.49 sec) H2plus-rtp-1.inp OK ( 5.19 sec) H2-rtp.inp OK ( 4.68 sec) H2-emd.inp OK ( 4.88 sec) H2plus-emd-1.inp OK ( 4.69 sec) H2plus-emd.inp OK ( 5.15 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-rtp-1 (252 of 303) done in 30.08 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-nmr-2 He_nmr_full.inp OK ( 8.53 sec) he2_bug_disp.inp OK ( 5.31 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-nmr-2 (253 of 303) done in 13.85 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-1-1 Si_1000.inp OK ( 4.01 sec) pot_input.inp OK ( 4.31 sec) pot_bond.inp OK ( 2.71 sec) pot_bend.inp OK ( 3.30 sec) pot_ub.inp OK ( 2.79 sec) pot_tor.inp OK ( 3.04 sec) pot_onfo.inp OK ( 3.27 sec) pot_onfo_elec.inp OK ( 2.97 sec) gmax.inp OK ( 3.99 sec) argon_wildcard.inp OK ( 3.32 sec) argon_muc.inp OK ( 3.86 sec) argon_muc-r.inp OK ( 4.83 sec) argon.inp OK ( 4.38 sec) argon_npt.inp OK ( 4.13 sec) water_1.inp OK ( 4.90 sec) water_1_res_1.inp OK ( 4.82 sec) water_1_res_2.inp OK ( 4.01 sec) water_1_res_3.inp OK ( 4.18 sec) water_2.inp OK ( 5.91 sec) water_2_rescaleF.inp OK ( 4.65 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-1-1 (254 of 303) done in 79.37 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/FARMING/regtest-1 farming-1.inp OK ( 4.21 sec) farming-2.inp OK ( 5.18 sec) farming-3.inp OK ( 4.20 sec) farming-4.inp OK ( 3.90 sec) farming-5.inp OK ( 3.72 sec) farming-6.inp OK ( 3.91 sec) farming-7.inp OK ( 4.78 sec) farming-8.inp OK ( 4.23 sec) farming-9.inp OK ( 3.35 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/FARMING/regtest-1 (255 of 303) done in 37.48 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp OK ( 5.12 sec) 2gly_DIIS-NEB.inp OK ( 4.30 sec) 2gly_DIIS-SD-NEB.inp OK ( 5.04 sec) 2gly_DIIS-SD-2.inp OK ( 4.29 sec) 2gly_DIIS-DNEB.inp OK ( 4.44 sec) 2gly_DIIS-SM.inp OK ( 4.63 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/NEB/regtest-2 (256 of 303) done in 27.82 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-optbas H2O-ref.inp OK ( 3.66 sec) opt-1.inp OK ( 9.42 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-optbas (257 of 303) done in 13.08 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-cdft-3-1 HeH-noconstraint.inp OK ( 4.94 sec) HeH-cdft-state-1.inp OK ( 4.91 sec) HeH-cdft-state-2-reversed.inp OK ( 5.17 sec) HeH-mixed-cdft-reversed-1.inp OK ( 3.19 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-cdft-3-1 (258 of 303) done in 18.21 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-cdft-2 HeH-noconstraint.inp OK ( 4.81 sec) He+-noconstraint.inp OK ( 4.42 sec) H-noconstraint.inp OK ( 4.53 sec) HeH-cdft-1.inp OK ( 2.91 sec) HeH-cdft-2.inp OK ( 3.23 sec) HeH-cdft-3.inp OK ( 4.31 sec) HeH-cdft-4.inp OK ( 3.74 sec) HeH-cdft-9.inp OK ( 3.91 sec) HeH-cdft-5.inp OK ( 4.53 sec) HeH-cdft-6.inp OK ( 3.56 sec) HeH-cdft-7.inp OK ( 3.56 sec) HeH-cdft-8.inp OK ( 4.14 sec) HeH-cdft-10.inp OK ( 3.60 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-cdft-2 (259 of 303) done in 51.25 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-elpa-qr si128-elpa.inp OK ( 5.32 sec) si128-elpa-qr.inp OK ( 5.40 sec) si128-elpa-qr-unsafe.inp OK ( 4.59 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-elpa-qr (260 of 303) done in 15.31 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp OK ( 3.89 sec) ch4-gapw-issc-2.inp OK ( 4.16 sec) no-gapw-issc-1.inp OK ( 4.21 sec) nh3-issc-op-1.inp OK ( 3.10 sec) ch4-gapw-issc-pso-1.inp OK ( 5.15 sec) he-polar-1.inp OK ( 4.24 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-spin-spin-1 (261 of 303) done in 24.75 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-14 argon-nve.inp OK ( 4.25 sec) argon-nose.inp OK ( 4.00 sec) argon-csvr.inp OK ( 5.50 sec) argon-gle.inp OK ( 4.67 sec) argon-gle_r.inp OK ( 4.10 sec) water_mm3.inp OK ( 3.15 sec) lamol.inp OK ( 5.84 sec) imp_test_11.inp OK ( 4.50 sec) imp_test_12.inp OK ( 3.51 sec) imp_test_21.inp OK ( 5.37 sec) imp_test_22.inp OK ( 4.35 sec) opbend_test.inp OK ( 3.69 sec) 11_exvdw_12_exei.inp OK ( 2.99 sec) 11_exvdw_11_exei.inp OK ( 2.79 sec) 12_exvdw_12_exei.inp OK ( 2.65 sec) 12_exvdw_12_exei_list_1.inp OK ( 2.85 sec) 12_exvdw_12_exei_list_1_check.inp OK ( 3.52 sec) 12_exvdw_12_exei_list_2.inp OK ( 3.05 sec) 12_exvdw_12_exei_list_2_c.inp OK ( 2.40 sec) 12_exvdw_12_exei_list_empty.inp OK ( 4.41 sec) H2O-1-fues.inp OK ( 3.45 sec) ignore.inp OK ( 2.87 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-14 (262 of 303) done in 83.93 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/TAMC/regtest dimer.inp OK ( 7.76 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/TAMC/regtest (263 of 303) done in 7.76 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/ATOM/regtest-1 Ac.inp OK ( 6.26 sec) Ag.inp OK ( 3.40 sec) Al.inp OK ( 3.44 sec) Am.inp OK ( 3.41 sec) Ar.inp OK ( 3.78 sec) As.inp OK ( 4.39 sec) At.inp OK ( 3.65 sec) Au.inp OK ( 2.94 sec) Ba.inp OK ( 2.33 sec) Be.inp OK ( 3.99 sec) Bi.inp OK ( 2.81 sec) B.inp OK ( 2.85 sec) Bk.inp OK ( 2.79 sec) Br.inp OK ( 2.39 sec) Ca.inp OK ( 3.19 sec) Cd.inp OK ( 3.71 sec) Ce.inp OK ( 3.22 sec) Cf.inp OK ( 3.20 sec) C.inp OK ( 4.31 sec) Cl.inp OK ( 3.12 sec) Cm.inp OK ( 3.31 sec) Co.inp OK ( 3.36 sec) Cr.inp OK ( 3.25 sec) Cs.inp OK ( 3.49 sec) Cu.inp OK ( 4.15 sec) Dy.inp OK ( 4.08 sec) Er.inp OK ( 2.77 sec) Es.inp OK ( 3.13 sec) Eu.inp OK ( 3.26 sec) Fe.inp OK ( 3.18 sec) F.inp OK ( 3.08 sec) Fm.inp OK ( 3.20 sec) Fr.inp OK ( 3.07 sec) Ga.inp OK ( 3.56 sec) Gd.inp OK ( 3.93 sec) Ge.inp OK ( 3.41 sec) He.inp OK ( 3.37 sec) Hf.inp OK ( 3.04 sec) Hg.inp OK ( 5.10 sec) H.inp OK ( 3.42 sec) Ho.inp OK ( 4.21 sec) I.inp OK ( 3.56 sec) In.inp OK ( 3.45 sec) Ir.inp OK ( 3.03 sec) K.inp OK ( 2.61 sec) Kr.inp OK ( 3.35 sec) La.inp OK ( 3.26 sec) Li.inp OK ( 2.52 sec) Lr.inp OK ( 3.83 sec) Lu.inp OK ( 2.84 sec) Md.inp OK ( 3.04 sec) Mg.inp OK ( 3.19 sec) Mn.inp OK ( 2.61 sec) Mo.inp OK ( 3.01 sec) Na.inp OK ( 3.05 sec) Nb.inp OK ( 4.45 sec) Nd.inp OK ( 3.79 sec) Ne.inp OK ( 2.40 sec) Ni.inp OK ( 4.37 sec) N.inp OK ( 3.83 sec) No.inp OK ( 3.72 sec) Np.inp OK ( 2.47 sec) O.inp OK ( 2.87 sec) Os.inp OK ( 3.05 sec) Pa.inp OK ( 3.09 sec) Pb.inp OK ( 2.95 sec) Pd.inp OK ( 3.52 sec) P.inp OK ( 3.64 sec) Pm.inp OK ( 3.88 sec) Po.inp OK ( 3.33 sec) Pr.inp OK ( 2.95 sec) Pt.inp OK ( 3.24 sec) Pu.inp OK ( 2.99 sec) Ra.inp OK ( 3.73 sec) Rb.inp OK ( 3.05 sec) Re.inp OK ( 3.41 sec) Rh.inp OK ( 2.80 sec) Rn.inp OK ( 6.31 sec) Ru.inp OK ( 3.12 sec) Sb.inp OK ( 3.01 sec) Sc.inp OK ( 3.05 sec) Se.inp OK ( 2.96 sec) Si.inp OK ( 3.46 sec) S.inp OK ( 3.35 sec) Sm.inp OK ( 3.94 sec) Sn.inp OK ( 3.89 sec) Sr.inp OK ( 5.73 sec) Ta.inp OK ( 3.54 sec) Tb.inp OK ( 3.55 sec) Tc.inp OK ( 3.08 sec) Te.inp OK ( 3.23 sec) Th.inp OK ( 2.89 sec) Ti.inp OK ( 2.90 sec) Tl.inp OK ( 3.51 sec) Tm.inp OK ( 3.46 sec) U.inp OK ( 6.67 sec) V.inp OK ( 3.65 sec) W.inp OK ( 3.44 sec) Xe.inp OK ( 3.00 sec) Yb.inp OK ( 3.46 sec) Y.inp OK ( 3.30 sec) Zn.inp OK ( 2.96 sec) Zr.inp OK ( 3.26 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/ATOM/regtest-1 (264 of 303) done in 354.18 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-mom-1 h2o_pbe_gs.inp OK ( 3.61 sec) h2o_pbe_mom_s1.inp OK ( 4.09 sec) h2o_pbe_mom_s2.inp OK ( 5.53 sec) h2o_pbe_mom_s3.inp OK ( 3.67 sec) h2o_pbe_t1.inp OK ( 3.51 sec) h2o_pbe_mom_t2.inp OK ( 3.32 sec) h2o_pbe_mom_t3.inp OK ( 3.89 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-mom-1 (265 of 303) done in 27.63 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp OK ( 3.13 sec) h2o_ot_poly_on_the_fly_l1.inp OK ( 3.12 sec) o2_ot_lwdn_on_the_fly_l1.inp OK ( 3.23 sec) o2_ot_poly_on_the_fly_l1.inp OK ( 4.88 sec) h2o_ot_refine_3.inp OK ( 4.00 sec) h2o_ot_refine_4.inp OK ( 3.25 sec) o2_ot_refine_3.inp OK ( 2.90 sec) o2_ot_refine_4.inp OK ( 3.55 sec) h2o_ot_precond_1.inp OK ( 3.62 sec) h2o_ot_precond_2.inp OK ( 3.33 sec) h2o_ot_precond_3.inp OK ( 3.04 sec) h2o_ot_precond_4.inp OK ( 3.74 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ot-refine-3 (266 of 303) done in 41.80 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/NEB/regtest-1 2gly_B-NEB.inp OK ( 4.10 sec) 2gly_CI-NEB.inp OK ( 4.72 sec) 2gly_EB-NEB.inp OK ( 4.13 sec) 2gly_IT-NEB.inp OK ( 3.69 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/NEB/regtest-1 (267 of 303) done in 16.64 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS C.inp OK ( 6.51 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS (268 of 303) done in 6.51 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp OK ( 3.88 sec) h2o_ot_chol_diis_1.inp OK ( 4.71 sec) h2o_ot_lwdn_1.inp OK ( 2.82 sec) h2o_ot_lwdn_diis_1.inp OK ( 2.85 sec) o2_ot_chol_1.inp OK ( 4.58 sec) o2_ot_chol_diis_1.inp OK ( 4.10 sec) o2_ot_lwdn_1.inp OK ( 3.72 sec) o2_ot_lwdn_diis_1.inp OK ( 3.37 sec) h2o_ot_precond_2.inp OK ( 2.66 sec) h2o_ot_precond_3.inp OK ( 3.02 sec) h2o_ot_precond_5.inp OK ( 2.89 sec) h2o_ot_precond_6.inp OK ( 3.12 sec) h2o_ot_precond_7.inp OK ( 3.34 sec) h2o_ot_precond_8.inp OK ( 6.30 sec) h2o_ot_precond_10.inp OK ( 4.13 sec) h2o_ot_precond_11.inp OK ( 3.24 sec) no_ot_precond_2.inp OK ( 2.65 sec) no_ot_precond_3.inp OK ( 3.04 sec) no_ot_precond_5.inp OK ( 2.78 sec) no_ot_precond_6.inp OK ( 3.36 sec) no_ot_precond_7.inp OK ( 3.61 sec) no_ot_precond_8.inp OK ( 3.60 sec) no_ot_precond_10.inp OK ( 4.33 sec) no_ot_precond_11.inp OK ( 3.33 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-ot-refine-2 (269 of 303) done in 85.42 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-sto H2O_t1.inp OK ( 6.17 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-sto (270 of 303) done in 6.17 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/FE/regtest-3 Solv_alch_chng.inp OK ( 6.84 sec) Solv_alch_chng_res.inp OK ( 5.25 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/FE/regtest-3 (271 of 303) done in 12.09 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-spgr copper.inp OK ( 5.28 sec) quartz.inp OK ( 5.94 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-spgr (272 of 303) done in 11.22 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-13 pc-222.inp OK ( 5.85 sec) check_ex_14.inp OK ( 3.69 sec) test_ex_14.inp OK ( 3.34 sec) si_muc_cell_opt.inp OK ( 2.83 sec) H2O2_auto_excl.inp OK ( 2.61 sec) H2O2_topo_excl.inp OK ( 3.96 sec) SF6_auto_excl.inp OK ( 4.78 sec) SF6_topo_excl.inp OK ( 5.30 sec) Pt_1H2O_eam_tersoff.inp OK ( 3.41 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-13 (273 of 303) done in 35.77 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp OK ( 6.15 sec) H2O-32_NVT_CSVR_glob.inp OK ( 4.57 sec) H2O-32_NVT_CSVR_globR.inp OK ( 3.83 sec) H2O-32_NVT_CSVR_massF.inp OK ( 3.40 sec) H2O-32_NVT_CSVR_mass.inp OK ( 3.95 sec) H2O-32_NVT_CSVR_massR.inp OK ( 3.75 sec) H2O-32_NVT_CSVR_molF.inp OK ( 3.60 sec) H2O-32_NVT_CSVR_mol.inp OK ( 3.48 sec) H2O-32_NVT_CSVR_molR.inp OK ( 4.55 sec) H2O-32_NPT_CVSR.inp OK ( 3.04 sec) H2O-32_NPT_CVSR_R.inp OK ( 4.67 sec) H2O-32_NPT_CVSR_NOSE.inp OK ( 4.12 sec) H2O-32_NPT_CVSR_NOSE_R.inp OK ( 3.23 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-9 (274 of 303) done in 52.35 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp OK ( 4.58 sec) LJ10_minhop_2.inp OK ( 3.95 sec) LJ10_mincrawl_1.inp OK ( 4.83 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/SWARM/regtest-glbopt-1 (275 of 303) done in 13.36 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/FE/regtest-2 Solv_alch_chng.inp OK ( 4.79 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/FE/regtest-2 (276 of 303) done in 4.79 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-lsroks O2.inp OK ( 4.81 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-lsroks (277 of 303) done in 4.81 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-properties/resp CH3OH_nonperiodic.inp OK ( 3.24 sec) CH3OH_periodic.inp OK ( 4.35 sec) graphite.inp OK ( 3.60 sec) CH3OH_periodic_repeat.inp OK ( 3.58 sec) graphite_REPEAT.inp OK ( 3.44 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-properties/resp (278 of 303) done in 18.20 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/DFTB/regtest-debug ch2o_t01.inp OK ( 3.13 sec) ch2o_t02.inp OK ( 3.23 sec) ch2o_t03.inp OK ( 3.74 sec) ch2o_t04.inp OK ( 3.44 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/DFTB/regtest-debug (279 of 303) done in 13.53 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/optimize_input/regtest-1 argon-ref.inp OK ( 3.05 sec) driver.inp OK ( 3.56 sec) driver-restart.inp OK ( 3.83 sec) driver-stride.inp OK ( 3.27 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/optimize_input/regtest-1 (280 of 303) done in 13.71 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-pao-3 He_ref.inp OK ( 4.39 sec) He_pao_initguess_exp.inp OK ( 3.10 sec) He_pao_initguess_fock.inp OK ( 3.49 sec) He_pao_initguess_rotinv.inp OK ( 3.21 sec) He_pao_initguess_gth.inp OK ( 3.32 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-pao-3 (281 of 303) done in 17.51 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/NEB/regtest-3 2gly_IT-NEB.inp OK ( 3.90 sec) 2gly_IT-NEB-res.inp OK ( 4.48 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/NEB/regtest-3 (282 of 303) done in 8.38 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp OK ( 6.02 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QMMM/QS/regtest-lrigpw (283 of 303) done in 6.02 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-linearscaling test-shrt.inp OK ( 3.86 sec) w3-filter.inp OK ( 3.79 sec) w3-filter-2.inp OK ( 4.57 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-linearscaling (284 of 303) done in 12.22 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-gal19 test_gal.inp OK ( 5.39 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-gal19 (285 of 303) done in 5.39 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-gal21 test_gal21.inp OK ( 6.48 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-gal21 (286 of 303) done in 6.48 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-field efield.inp OK ( 3.50 sec) dfield.inp OK ( 4.69 sec) efield_md.inp OK ( 3.95 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-field (287 of 303) done in 12.13 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-fftw H2-big-1.inp OK ( 3.46 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-fftw (288 of 303) done in 3.46 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-elpa H2O-6.inp OK ( 4.03 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-elpa (289 of 303) done in 4.03 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-plumed2 water.inp OK ( 3.02 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-plumed2 (290 of 303) done in 3.02 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/SE/regtest-3-1 H2O-MNDO-2.inp OK ( 3.59 sec) H-0.inp OK ( 2.69 sec) H2-0.inp OK ( 4.49 sec) H2.inp OK ( 3.42 sec) H2O-MNDO.inp OK ( 3.92 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/SE/regtest-3-1 (291 of 303) done in 18.10 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-quip Quip_Cu_LJ.inp OK ( 3.36 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-quip (292 of 303) done in 3.36 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/ATOM/regtest-libxc He_4.inp OK ( 2.66 sec) C_tpss_libxc.inp OK ( 3.32 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/ATOM/regtest-libxc (293 of 303) done in 5.99 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp OK ( 2.87 sec) H2O-32_NVT_CSVR_gen2.inp OK ( 5.87 sec) H2O-32_NVT_CSVR_gen3.inp OK ( 4.24 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp OK ( 4.19 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp OK ( 3.41 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp OK ( 3.06 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp OK ( 2.95 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp OK ( 3.98 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp OK ( 4.61 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp OK ( 4.15 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp OK ( 3.50 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp OK ( 3.41 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp OK ( 3.36 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-11 (294 of 303) done in 49.61 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-spgr zro.inp OK ( 3.10 sec) zro_print_atoms.inp OK ( 2.91 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-spgr (295 of 303) done in 6.01 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-sym-4 c_32_austerite.inp OK ( 4.52 sec) c_32_B6Cu.inp OK ( 3.81 sec) c_32_BaHg11.inp OK ( 3.49 sec) c_32_bcc.inp OK ( 2.50 sec) c_32_bcristobalite.inp OK ( 3.07 sec) c_32_Ca33Ge.inp OK ( 3.23 sec) c_32_Ca7Ge.inp OK ( 3.18 sec) c_32_causterite.inp OK ( 3.55 sec) c_32_cferrite.inp OK ( 3.36 sec) c_32_Cr23C6.inp OK ( 6.83 sec) c_32_Cr3Si.inp OK ( 2.93 sec) c_32_CsCl.inp OK ( 3.07 sec) c_32_Cu2Mg.inp OK ( 2.65 sec) c_32_Cu3Au.inp OK ( 2.88 sec) c_32_diamond.inp OK ( 2.72 sec) c_32_F3W3C.inp OK ( 2.57 sec) c_32_fcc.inp OK ( 3.94 sec) c_32_ferrite.inp OK ( 3.64 sec) c_32_fluorite.inp OK ( 3.39 sec) c_32_Ga4Ni3.inp OK ( 4.29 sec) c_32_hausterite.inp OK ( 3.08 sec) c_32_Heusler.inp OK ( 3.07 sec) c_32_hferrite16.inp OK ( 3.19 sec) c_32_hferrite54.inp OK ( 3.70 sec) c_32_La2O3.inp OK ( 4.77 sec) c_32_NaCl.inp OK ( 3.74 sec) c_32_NbO.inp OK ( 2.83 sec) c_32_NiTi2.inp OK ( 3.28 sec) c_32_Pt3O4.inp OK ( 4.01 sec) c_32_Sb2Tl7.inp OK ( 3.12 sec) c_32_Si34.inp OK ( 2.85 sec) c_32_Si46.inp OK ( 3.15 sec) c_32_spinel.inp OK ( 3.42 sec) c_32_UB12.inp OK ( 3.01 sec) c_3_Te.inp OK ( 2.64 sec) c_4_PbZrO3.inp OK ( 2.68 sec) c_5_AgAuTe4.inp OK ( 3.23 sec) c_5_AlCl3.inp OK ( 3.09 sec) c_5_AsCu3S4.inp OK ( 5.67 sec) c_5_aSe.inp OK ( 3.08 sec) c_5_AsGa.inp OK ( 2.77 sec) c_5_AsK3S4.inp OK ( 3.37 sec) c_5_Au5Mn2.inp OK ( 3.33 sec) c_5_AuTe2.inp OK ( 3.09 sec) c_5_B2Pd5.inp OK ( 3.54 sec) c_5_bSe.inp OK ( 2.73 sec) c_5_CdTe.inp OK ( 3.24 sec) c_5_CeNiC2.inp OK ( 4.13 sec) c_5_CuO.inp OK ( 4.65 sec) c_5_FeCaSi2O6.inp OK ( 4.81 sec) c_5_GeS2.inp OK ( 3.27 sec) c_5_HgBr2.inp OK ( 2.95 sec) c_5_KClO3.inp OK ( 2.23 sec) c_5_NiTi.inp OK ( 2.71 sec) c_5_O2.inp OK ( 3.14 sec) c_5_P84.inp OK ( 3.35 sec) c_5_PdSn2.inp OK ( 3.43 sec) c_5_Pu.inp OK ( 5.62 sec) c_5_ZrO2.inp OK ( 3.71 sec) c_7_AgZn.inp OK ( 3.81 sec) c_7_BiI3.inp OK ( 2.75 sec) c_7_cubane.inp OK ( 2.82 sec) c_7_FeTiO3.inp OK ( 2.59 sec) c_7_PdAl.inp OK ( 2.48 sec) c_8_AlF3.inp OK ( 2.41 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-sym-4 (296 of 303) done in 220.16 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp OK ( 3.04 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp OK ( 3.16 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp OK ( 2.64 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp OK ( 2.65 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp OK ( 3.27 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp OK ( 3.22 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp OK ( 2.79 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp OK ( 5.34 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp OK ( 3.12 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp OK ( 2.84 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp OK ( 3.28 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp OK ( 4.03 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp OK ( 3.52 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp OK ( 2.79 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp OK ( 4.59 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp OK ( 3.47 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp OK ( 5.31 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp OK ( 4.14 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp OK ( 3.05 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp OK ( 3.13 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp OK ( 2.70 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp OK ( 2.70 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp OK ( 2.98 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp OK ( 2.77 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp OK ( 3.17 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp OK ( 2.95 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp OK ( 4.59 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp OK ( 3.59 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp OK ( 2.78 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp OK ( 3.81 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp OK ( 2.94 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp OK ( 3.36 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp OK ( 3.24 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp OK ( 3.08 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp OK ( 2.66 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp OK ( 3.65 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp OK ( 4.80 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp OK ( 5.27 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp OK ( 3.63 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp OK ( 2.88 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp OK ( 3.24 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp OK ( 2.68 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp OK ( 3.57 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp OK ( 3.10 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp OK ( 2.49 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp OK ( 3.41 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp OK ( 3.09 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp OK ( 2.69 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp OK ( 2.90 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp OK ( 2.86 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp OK ( 2.65 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp OK ( 2.59 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp OK ( 2.59 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp OK ( 2.46 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp OK ( 2.37 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp OK ( 2.43 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp OK ( 2.35 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp OK ( 3.44 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp OK ( 2.87 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp OK ( 2.71 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp OK ( 2.94 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp OK ( 2.82 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp OK ( 2.69 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp OK ( 2.68 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-excl-R (297 of 303) done in 204.57 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-gauss gsscs-gsscs.inp OK ( 3.40 sec) gss-gsscs.inp OK ( 4.59 sec) gss-gss.inp OK ( 3.16 sec) gss-pntcs.inp OK ( 3.10 sec) pntcs-gsscs.inp OK ( 2.89 sec) pntcs-pntcs.inp OK ( 2.47 sec) pnt-gsscs.inp OK ( 2.36 sec) pnt-gss.inp OK ( 2.34 sec) pnt-pntcs.inp OK ( 2.63 sec) pnt-pnt.inp OK ( 2.50 sec) gcd.gcd.inp OK ( 2.36 sec) gcd.pcd.inp OK ( 2.47 sec) gc_.gcd.inp OK ( 4.86 sec) gc_.gq_.inp OK ( 2.61 sec) gc_.pcd.inp OK ( 2.52 sec) g_d.g_d.inp OK ( 2.50 sec) g_d.p_d.inp OK ( 2.87 sec) pcd.gcd.inp OK ( 2.39 sec) pcd.pcd.inp OK ( 2.39 sec) pc_.gcd.inp OK ( 2.26 sec) pc_.gq_.inp OK ( 2.20 sec) pc_.pcd.inp OK ( 2.36 sec) pc_.pq_.inp OK ( 2.44 sec) p_d.g_d.inp OK ( 2.46 sec) p_d.p_d.inp OK ( 2.52 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-gauss (298 of 303) done in 68.67 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-sym-1 c_10_aB.inp OK ( 3.23 sec) c_10_Al3Ni2.inp OK ( 4.69 sec) c_10_aSm.inp OK ( 3.90 sec) c_10_BaPtSb.inp OK ( 2.57 sec) c_10_bB.inp OK ( 3.21 sec) c_10_Bi2Te3.inp OK ( 4.58 sec) c_10_bO2.inp OK ( 3.40 sec) c_10_CaC6.inp OK ( 2.92 sec) c_10_caswellsiverite.inp OK ( 2.79 sec) c_10_Fe7W6.inp OK ( 3.19 sec) c_10_H3Ho.inp OK ( 3.17 sec) c_10_hgraphite.inp OK ( 2.67 sec) c_10_LiNbO3.inp OK ( 3.14 sec) c_10_Mo2B5.inp OK ( 2.68 sec) c_10_omega.inp OK ( 3.21 sec) c_10_WC.inp OK ( 4.21 sec) c_12_Al2CdS4.inp OK ( 2.77 sec) c_12_BPO4.inp OK ( 3.63 sec) c_13_MoNi4.inp OK ( 3.68 sec) c_13_PdS.inp OK ( 2.80 sec) c_13_Te4Ti5.inp OK ( 2.77 sec) c_14_cristaobalite.inp OK ( 3.25 sec) c_14_keatite.inp OK ( 3.19 sec) c_14_ST12.inp OK ( 3.03 sec) c_15_BaS3.inp OK ( 3.39 sec) c_15_chalcopyrite.inp OK ( 6.15 sec) c_15_PZT.inp OK ( 2.97 sec) c_15_stannite.inp OK ( 2.93 sec) c_17_Al2Cu.inp OK ( 3.69 sec) c_17_Al3Ti.inp OK ( 3.43 sec) c_17_Al3Zr.inp OK ( 3.05 sec) c_17_Al4Ba.inp OK ( 3.57 sec) c_17_anatase.inp OK ( 3.42 sec) c_17_aPa.inp OK ( 3.79 sec) c_17_AsCuSiZr.inp OK ( 4.33 sec) c_17_AuCu.inp OK ( 2.89 sec) c_17_B50.inp OK ( 3.39 sec) c_17_bBeO.inp OK ( 2.72 sec) c_17_BCT5Si.inp OK ( 2.36 sec) c_17_bNp.inp OK ( 2.49 sec) c_17_bSn.inp OK ( 2.57 sec) c_17_bU.inp OK ( 2.80 sec) c_17_Cu2Sb.inp OK ( 2.57 sec) c_17_CuTi3.inp OK ( 2.48 sec) c_17_Ga2Hf.inp OK ( 2.54 sec) c_17_gCuTi.inp OK ( 4.68 sec) c_17_HoCoGa5.inp OK ( 2.79 sec) c_17_In2S3.inp OK ( 2.62 sec) c_17_In.inp OK ( 3.09 sec) c_17_Ir3Si.inp OK ( 2.81 sec) c_17_Mn12Th.inp OK ( 2.35 sec) c_17_Mn3O4.inp OK ( 2.31 sec) c_17_MoB.inp OK ( 2.39 sec) c_17_MoSi2.inp OK ( 2.32 sec) c_17_N2.inp OK ( 2.31 sec) c_17_NbNi8.inp OK ( 2.29 sec) c_17_NbP.inp OK ( 2.25 sec) c_17_PbO.inp OK ( 2.36 sec) c_17_PPr4.inp OK ( 2.55 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-sym-1 (299 of 303) done in 183.30 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp OK ( 2.92 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp OK ( 2.59 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp OK ( 6.21 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp OK ( 3.13 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp OK ( 2.98 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp OK ( 3.24 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp OK ( 3.75 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp OK ( 3.31 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp OK ( 2.80 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp OK ( 4.63 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp OK ( 3.42 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp OK ( 5.04 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp OK ( 3.47 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp OK ( 2.93 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp OK ( 2.79 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp OK ( 3.21 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp OK ( 2.96 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp OK ( 2.85 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp OK ( 3.15 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp OK ( 3.13 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp OK ( 2.76 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp OK ( 5.77 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp OK ( 3.35 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp OK ( 2.79 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp OK ( 3.52 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp OK ( 3.23 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp OK ( 3.16 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp OK ( 3.44 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp OK ( 3.02 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp OK ( 2.36 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp OK ( 3.79 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp OK ( 4.71 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp OK ( 5.24 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp OK ( 3.41 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp OK ( 3.90 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp OK ( 3.27 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp OK ( 3.58 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp OK ( 3.60 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp OK ( 3.64 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp OK ( 4.83 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp OK ( 3.52 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp OK ( 3.03 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp OK ( 3.03 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp OK ( 2.42 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp OK ( 2.53 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp OK ( 2.45 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp OK ( 2.41 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp OK ( 2.36 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp OK ( 2.41 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp OK ( 2.40 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp OK ( 4.67 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp OK ( 2.93 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp OK ( 2.79 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp OK ( 2.74 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp OK ( 2.83 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp OK ( 2.69 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp OK ( 2.74 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp OK ( 2.54 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp OK ( 2.40 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp OK ( 2.60 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp OK ( 2.57 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp OK ( 2.45 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp OK ( 2.69 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp OK ( 2.52 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/Fist/regtest-excl-G (300 of 303) done in 207.58 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-sym-3 c_27_CdPt3.inp OK ( 2.55 sec) c_27_CdSb.inp OK ( 3.77 sec) c_27_Cementite.inp OK ( 4.18 sec) c_27_CNCl.inp OK ( 4.02 sec) c_27_Co2Si.inp OK ( 2.86 sec) c_27_CrB.inp OK ( 3.61 sec) c_27_Cu3Sb.inp OK ( 4.17 sec) c_27_CuSbS2.inp OK ( 3.31 sec) c_27_CuTe.inp OK ( 2.48 sec) c_27_Fe2C.inp OK ( 3.13 sec) c_27_FeB.inp OK ( 3.10 sec) c_27_FeS2.inp OK ( 2.94 sec) c_27_Ga3Pt5.inp OK ( 2.54 sec) c_27_GeS.inp OK ( 2.55 sec) c_27_gPu.inp OK ( 3.72 sec) c_27_HgCl2.inp OK ( 3.30 sec) c_27_I2.inp OK ( 5.72 sec) c_27_KCNS.inp OK ( 2.71 sec) c_27_MgB2C2.inp OK ( 2.68 sec) c_27_MgB4.inp OK ( 3.75 sec) c_27_MnP.inp OK ( 2.92 sec) c_27_MoPt2.inp OK ( 2.82 sec) c_27_PbCl2.inp OK ( 3.23 sec) c_27_PtSn4.inp OK ( 3.42 sec) c_27_ReSi2.inp OK ( 3.61 sec) c_27_Sb2O3.inp OK ( 3.38 sec) c_27_Sb2S3.inp OK ( 5.06 sec) c_27_sGa.inp OK ( 3.56 sec) c_27_SnS.inp OK ( 2.70 sec) c_27_SSi2.inp OK ( 3.80 sec) c_27_TiO2.inp OK ( 3.07 sec) c_27_TiS2.inp OK ( 3.07 sec) c_27_TlF.inp OK ( 3.55 sec) c_28_aHg.inp OK ( 3.41 sec) c_28_arsenic.inp OK ( 3.75 sec) c_28_bPo.inp OK ( 4.14 sec) c_28_CO.inp OK ( 3.11 sec) c_28_corundum.inp OK ( 3.19 sec) c_28_CoU.inp OK ( 3.31 sec) c_28_CuPt.inp OK ( 2.55 sec) c_28_Ga4Ni.inp OK ( 2.46 sec) c_28_NH3.inp OK ( 2.38 sec) c_28_NiSSb.inp OK ( 2.71 sec) c_29_Al12W.inp OK ( 2.49 sec) c_29_aN2.inp OK ( 2.46 sec) c_29_BC8.inp OK ( 2.52 sec) c_29_bixbyite.inp OK ( 4.82 sec) c_29_SC16.inp OK ( 2.73 sec) c_29_skutterudite.inp OK ( 3.00 sec) c_2_aPu.inp OK ( 2.89 sec) c_2_Cf.inp OK ( 2.83 sec) c_2_P2I4.inp OK ( 2.65 sec) c_31_aMn.inp OK ( 2.84 sec) c_31_AsCu3S4.inp OK ( 2.34 sec) c_31_C3Pu2.inp OK ( 2.46 sec) c_31_cl16.inp OK ( 2.55 sec) c_31_Cu5Zn8.inp OK ( 2.61 sec) c_31_Fe4C.inp OK ( 2.52 sec) c_31_MgAgAs.inp OK ( 2.56 sec) c_31_MgSnCu4.inp OK ( 2.31 sec) c_31_SiF4.inp OK ( 2.29 sec) c_31_sulvanite.inp OK ( 2.26 sec) c_31_zincblende.inp OK ( 2.25 sec) c_32_Ag2O.inp OK ( 2.27 sec) c_32_aPo.inp OK ( 2.22 sec) c_32_aReO3.inp OK ( 2.20 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-sym-3 (301 of 303) done in 202.36 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-sym-2 c_17_PtS.inp OK ( 2.92 sec) c_17_rutile.inp OK ( 4.27 sec) c_17_sCrFe.inp OK ( 4.25 sec) c_17_SeTl.inp OK ( 3.97 sec) c_17_Si2U3.inp OK ( 5.41 sec) c_17_SiU3.inp OK ( 4.11 sec) c_17_TCC.inp OK ( 3.90 sec) c_17_ThH2.inp OK ( 2.99 sec) c_17_V4Zn5.inp OK ( 2.81 sec) c_17_zircon.inp OK ( 2.85 sec) c_1_AsKSe2.inp OK ( 2.91 sec) c_1_FeS2.inp OK ( 3.67 sec) c_21_bainite.inp OK ( 3.17 sec) c_21_bquartz.inp OK ( 5.30 sec) c_21_CrSi2.inp OK ( 3.22 sec) c_21_Mg2Ni.inp OK ( 2.66 sec) c_22_Al5C3N.inp OK ( 3.69 sec) c_22_bgraphite.inp OK ( 3.03 sec) c_22_BN.inp OK ( 2.71 sec) c_22_moissanite4.inp OK ( 3.24 sec) c_22_moissanite6.inp OK ( 3.42 sec) c_22_wurzite.inp OK ( 3.65 sec) c_23_calcite.inp OK ( 4.11 sec) c_23_Fe2P.inp OK ( 4.63 sec) c_23_KAgCN2.inp OK ( 5.27 sec) c_24_aLa.inp OK ( 3.45 sec) c_24_AlB4Mg.inp OK ( 3.26 sec) c_24_AlCCr2.inp OK ( 3.34 sec) c_24_AlN3Ti4.inp OK ( 3.43 sec) c_24_AsTi.inp OK ( 2.77 sec) c_24_BNk.inp OK ( 3.27 sec) c_24_CaCu5.inp OK ( 4.53 sec) c_24_CaIn2.inp OK ( 2.54 sec) c_24_CMo.inp OK ( 3.42 sec) c_24_CoSn.inp OK ( 3.75 sec) c_24_Ctb.inp OK ( 2.73 sec) c_24_Cu2Te.inp OK ( 2.39 sec) c_24_CuS.inp OK ( 2.38 sec) c_24_graphite.inp OK ( 2.42 sec) c_24_hcpA3.inp OK ( 2.48 sec) c_24_idealo.inp OK ( 2.41 sec) c_24_InNi2.inp OK ( 2.39 sec) c_24_lavesC14.inp OK ( 2.28 sec) c_24_lavesC36.inp OK ( 4.14 sec) c_24_Li3N.inp OK ( 2.76 sec) c_24_LiBC.inp OK ( 2.57 sec) c_24_londsalite.inp OK ( 2.92 sec) c_24_MoS2.inp OK ( 2.87 sec) c_24_Na3As.inp OK ( 2.75 sec) c_24_Ni3Sn.inp OK ( 2.54 sec) c_24_NiAs.inp OK ( 2.21 sec) c_24_sHex.inp OK ( 2.19 sec) c_24_tridymite.inp OK ( 2.32 sec) c_24_W2B5.inp OK ( 2.47 sec) c_25_AgAuSe.inp OK ( 2.35 sec) c_25_AlPS4.inp OK ( 4.08 sec) c_25_BaS3.inp OK ( 2.50 sec) c_27_aIrV.inp OK ( 2.24 sec) c_27_aNp.inp OK ( 2.17 sec) c_27_aS.inp OK ( 2.23 sec) c_27_aU.inp OK ( 2.21 sec) c_27_bP.inp OK ( 2.22 sec) c_27_C3Cr7.inp OK ( 2.22 sec) c_27_CaCl2.inp OK ( 2.14 sec) c_27_CaTiO3.inp OK ( 2.12 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-sym-2 (302 of 303) done in 201.63 sec >>> /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-sym-5 c_8_aquartz.inp OK ( 3.13 sec) c_8_Fe2P.inp OK ( 2.51 sec) c_8_gSe.inp OK ( 2.45 sec) c_8_Ni3S2.inp OK ( 5.71 sec) c_9_LiNbO3.inp OK ( 4.17 sec) c_9_moissanite.inp OK ( 3.28 sec) c_9_NiS.inp OK ( 2.67 sec) c_s24_CrCl3.inp OK ( 3.39 sec) G_C1.inp OK ( 3.18 sec) G_C2h.inp OK ( 3.50 sec) G_C2.inp OK ( 2.89 sec) G_C2v.inp OK ( 3.23 sec) G_C3h.inp OK ( 6.81 sec) G_C3.inp OK ( 4.52 sec) G_C3v.inp OK ( 3.85 sec) G_C4h.inp OK ( 3.24 sec) G_C4.inp OK ( 2.80 sec) G_C4v.inp OK ( 3.03 sec) G_C5h.inp OK ( 2.95 sec) G_C5.inp OK ( 3.08 sec) G_C5v.inp OK ( 3.55 sec) G_C6h.inp OK ( 4.36 sec) G_C6.inp OK ( 2.87 sec) G_C6v.inp OK ( 2.72 sec) G_C7h.inp OK ( 2.60 sec) G_C7.inp OK ( 2.73 sec) G_C7v.inp OK ( 2.63 sec) G_C8h.inp OK ( 2.64 sec) G_C8.inp OK ( 2.81 sec) G_C8v.inp OK ( 2.40 sec) G_Ci.inp OK ( 2.38 sec) G_Cinfv.inp OK ( 2.39 sec) G_Cs.inp OK ( 2.12 sec) G_D2d.inp OK ( 3.31 sec) G_D2h.inp OK ( 2.94 sec) G_D2.inp OK ( 2.75 sec) G_D3d.inp OK ( 2.85 sec) G_D3h.inp OK ( 2.90 sec) G_D3.inp OK ( 2.66 sec) G_D4d.inp OK ( 2.83 sec) G_D4h.inp OK ( 2.43 sec) G_D4.inp OK ( 2.46 sec) G_D5d.inp OK ( 2.44 sec) G_D5h.inp OK ( 2.53 sec) G_D5.inp OK ( 2.43 sec) G_D6d.inp OK ( 2.75 sec) G_D6h.inp OK ( 2.45 sec) G_D6.inp OK ( 2.14 sec) G_D7d.inp OK ( 2.25 sec) G_D7h.inp OK ( 2.25 sec) G_D7.inp OK ( 2.20 sec) G_D8d.inp OK ( 2.14 sec) G_D8h.inp OK ( 2.19 sec) G_D8.inp OK ( 2.16 sec) G_Dinfh.inp OK ( 2.08 sec) G_Ih.inp OK ( 2.05 sec) G_I.inp OK ( 2.08 sec) G_Kh.inp OK ( 2.05 sec) G_Oh.inp OK ( 2.04 sec) G_O.inp OK ( 3.88 sec) G_S4.inp OK ( 2.04 sec) G_S6.inp OK ( 2.04 sec) G_S8.inp OK ( 2.03 sec) G_Td.inp OK ( 2.02 sec) G_Th.inp OK ( 2.02 sec) G_T.inp OK ( 2.04 sec) <<< /shared-scratch/krack/rt/Linux-gnu-x86_64/latest-mpich-psmp/TEST-Linux-gnu-x86_64-psmp-2022-01-25_13-50-31/QS/regtest-sym-5 (303 of 303) done in 185.99 sec ------------------------------- Errors --------------------------------- ------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=78.01, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=26.24, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=19.91, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=14.59, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=11.48, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=8.22, yerr=0.0 ------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3698 Total number of tests 3698 Summary: correct: 3698 / 3698; 29min Status: OK *************************** Testing ended ****************************** Finished batch job rt-Linux-gnu-x86_64-latest-mpich-psmp with the job id 165860 (merlin) on cluster merlin6 after 2395 seconds at Tue Jan 25 14:19:12 CET 2022