comp-chem/NWChem
1
0
Fork 0
mirror of https://github.com/nwchemgit/nwchem.git synced 2026-07-28 22:25:48 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions 1

BUILD_MPICH cleanup

Browse source
This commit is contained in:
edoapra 2022-10-09 13:04:48 -07:00
parent f3262b2d28
commit cdaa34cddf
No known key found for this signature in database
GPG key ID: 48E12DA1EDE9E1B0
2 changed files with 7 additions and 10 deletions
Download patch file Download diff file Expand all files Collapse all files

3
travis/compile_nwchem.sh
View file

@ -24,7 +24,6 @@ cd $TRAVIS_BUILD_DIR/src
export MPICH_FC=$FC
if [[ "$arch" == "aarch64" ]]; then
if [[ "$FC" == "flang" ]] ; then
export BUILD_MPICH=1
FOPT="-O2 -ffast-math"
elif [[ "$(basename -- $FC | cut -d \- -f 1)" == "nvfortran" ]] ; then
export USE_FPICF=1
@ -43,7 +42,6 @@ else
FOPT=-O2
if [[ -z "$BUILD_OPENBLAS" ]] ; then
if [[ "$os" == "Darwin" ]]; then
export BUILD_MPICH=1
export BLASOPT="-L$MKLROOT -Wl,-rpath,${MKLROOT}/lib -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lpthread -lm -ldl"
else
export USE_FPICF=Y
@ -59,7 +57,6 @@ else
export I_MPI_F90="$FC"
elif [[ "$FC" == "flang" ]] || [[ "$(basename -- $FC | cut -d \- -f 1)" == "nvfortran" ]] ; then
if [[ "$FC" == "flang" ]]; then
export BUILD_MPICH=1
FOPT="-O2 -ffast-math"
fi
if [[ "$FC" == "nvfortran" ]]; then

14
travis/nwchem.bashrc
View file

@ -59,7 +59,7 @@ if [[ "$FC" == "ifort" ]] || [[ "$FC" == "ifx" ]] ; then
CC=icc
CXX=icpc
# Intel MPI not available on macos
export BUILD_MPICH=1
# export BUILD_MPICH=1
unset BUILD_PLUMED
# python arm64 not compatible with x86_64
if [[ "$arch" == "arm64" ]]; then
@ -100,12 +100,6 @@ if [[ "$os" == "Darwin" ]]; then
fi
if [[ "$os" == "Linux" ]]; then
export NWCHEM_TARGET=LINUX64
if [[ "$MPI_IMPL" == "mpich" ]]; then
export MPICH_FC=$FC
if [[ "$arch" != "aarch64" ]]; then
export BUILD_MPICH=1
fi
fi
fi
export OMP_NUM_THREADS=1
export USE_NOIO=1
@ -149,6 +143,12 @@ if [[ -z "$USE_INTERNALBLAS" ]]; then
GFORTRAN_EXTRA=$(echo $FC | cut -c 1-8)
if [[ ${FC} == gfortran ]] || [[ ${GFORTRAN_EXTRA} == gfortran ]] ; then
# if [[ ${FC} == gfortran ]] ; then
if [[ "$MPI_IMPL" == "mpich" ]]; then
export MPICH_FC=$FC
if [[ "$arch" != "aarch64" ]]; then
export BUILD_MPICH=1
fi
fi
if [[ `${CC} -dM -E - < /dev/null 2> /dev/null | grep -c clang` == 0 ]] && [[ `${CC} -dM -E - < /dev/null 2> /dev/null | grep -c GNU` > 0 ]] && [[ "$(expr `${CC} -dumpversion | cut -f1 -d.` \> 7)" == 1 ]]; then
if [[ "$os" == "Linux" ]] && [[ "$arch" == "x86_64" ]]; then
if [[ ! -z "$BUILD_OPENBLAS" ]]; then