diff --git a/travis/compile_nwchem.sh b/travis/compile_nwchem.sh index 3ef746f456..eaed7fb2e7 100755 --- a/travis/compile_nwchem.sh +++ b/travis/compile_nwchem.sh @@ -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 [[ "$FC" == "nvfortran" ]]; then diff --git a/travis/nwchem.bashrc b/travis/nwchem.bashrc index c6fa7d7287..f3b7731271 100644 --- a/travis/nwchem.bashrc +++ b/travis/nwchem.bashrc @@ -59,7 +59,7 @@ if [[ "$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