From 5b33bc734ce3e5b3a2923a7df2f7a8bfe5736aaf Mon Sep 17 00:00:00 2001 From: edoapra Date: Sun, 30 Oct 2022 19:26:21 -0700 Subject: [PATCH 1/2] fix gfortran detection --- src/libext/openblas/build_openblas.sh | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/src/libext/openblas/build_openblas.sh b/src/libext/openblas/build_openblas.sh index 958d7b0bdd..7963f68531 100755 --- a/src/libext/openblas/build_openblas.sh +++ b/src/libext/openblas/build_openblas.sh @@ -136,10 +136,11 @@ elif [[ -n ${FC} ]] && [[ "${FC}" == "ifort" ]] || [[ "${FC}" == "ifx" ]]; then LAPACK_FPFLAGS_VAL=" -fp-model source -O2 -g " else #assuming gfortran + FORCETARGET+=' F_COMPILER=GFORTRAN ' LAPACK_FPFLAGS_VAL=" " if [[ ${BLAS_SIZE} == 8 ]]; then - LAPACK_FLAGS_VAL+=" -fdefault-integer-8" - fi + LAPACK_FPFLAGS_VAL+=" -fdefault-integer-8" + fi fi if [[ -z "${CC}" ]]; then CC=cc @@ -187,7 +188,8 @@ if [[ ! -z "${USE_OPENMP}" ]]; then unset USE_OPENMP NWCHEM_USE_OPENMP=1 fi -echo make $FORCETARGET LAPACK_FPFLAGS=$LAPACK_FPFLAGS_VAL INTERFACE64=$sixty4_int BINARY=$binary NUM_THREADS=$MYNTS NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD=$THREADOPT libs netlib -j4 +echo FC is $FC +echo make FC=$FC $FORCETARGET LAPACK_FPFLAGS=$LAPACK_FPFLAGS_VAL INTERFACE64=$sixty4_int BINARY=$binary NUM_THREADS=$MYNTS NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD=$THREADOPT libs netlib -j4 echo echo OpenBLAS compilation in progress echo output redirected to libext/openblas/OpenBLAS/openblas.log @@ -195,7 +197,7 @@ echo if [[ ${_FC} == xlf ]]; then make FC="xlf -qextname" $FORCETARGET LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL" INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=$MYNTS NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT" libs netlib -j4 >& openblas.log else - make $FORCETARGET LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL" INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT" libs netlib -j4 >& openblas.log + make FC=$FC $FORCETARGET LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL" INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT" libs netlib -j4 >& openblas.log fi if [[ "$?" != "0" ]]; then tail -500 openblas.log From 6fbf893ef87259f99449cc416aa4a56f8bd77675 Mon Sep 17 00:00:00 2001 From: edoapra Date: Sun, 30 Oct 2022 19:40:04 -0700 Subject: [PATCH 2/2] missing arg --- src/stepper/stpr_gh_at.F | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/stepper/stpr_gh_at.F b/src/stepper/stpr_gh_at.F index 58ac147ca9..d67f495161 100644 --- a/src/stepper/stpr_gh_at.F +++ b/src/stepper/stpr_gh_at.F @@ -369,7 +369,8 @@ c endif if(.not. rtdb_get(rtdb,'task:gradient',MT_DBL, & rank_hess,dbl_mb(k_gradm))) - & call errquit('stpr_gen_hess_at: rtdb_get failed',38) + & call errquit('stpr_gen_hess_at: rtdb_get failed',38, + R RTDB_ERR) if(.not. rtdb_get(rtdb,'task:dipole',mt_dbl, & 3,mdipole)) dipole_okay = .false. endif