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Merge pull request #679 from edoapra/master

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fix gfortran detection for OpenBLAS build
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Edoardo Aprà 2022-10-31 08:45:27 -07:00 • committed by GitHub
commit d6c16f4b39
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2 changed files with 8 additions and 5 deletions
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10
src/libext/openblas/build_openblas.sh
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@ -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

3
src/stepper/stpr_gh_at.F
View file

@ -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