Disable OpenMP only for Cray

cp2k · Jan 5, 2022 · bf46389 · bf46389
1 parent 6fa5bfa
commit bf46389
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Showing 2 changed files with 14 additions and 10 deletions.
diff --git a/tools/toolchain/scripts/stage5/install_elpa.sh b/tools/toolchain/scripts/stage5/install_elpa.sh
@@ -73,10 +73,15 @@ case "$with_elpa" in
         patch -p1 < "${patch}"
       done
 
+      enable_openmp="yes"
+
       # specific settings needed on CRAY Linux Environment
-      if [ ${CRAY_PRGENVCRAY} ]; then
-        # extra LDFLAGS needed
-        cray_ldflags="-dynamic"
+      if [ "$ENABLE_CRAY" = "__TRUE__" ]; then
+        if [ ${CRAY_PRGENVCRAY} ]; then
+          # extra LDFLAGS needed
+          cray_ldflags="-dynamic"
+        fi
+        enable_openmp="no"
       fi
 
       # ELPA-2017xxxx enables AVX2 by default, switch off if machine doesn't support it.
@@ -109,7 +114,7 @@ case "$with_elpa" in
         cd "build_${TARGET}"
         ../configure --prefix="${pkg_install_dir}/${TARGET}/" \
           --libdir="${pkg_install_dir}/${TARGET}/lib" \
-          --enable-openmp=no \
+          --enable-openmp=${enable_openmp} \
           --enable-shared=no \
           --enable-static=yes \
           ${config_flags} \

diff --git a/tools/toolchain/scripts/stage7/install_libvdwxc.sh b/tools/toolchain/scripts/stage7/install_libvdwxc.sh
@@ -70,7 +70,7 @@ case "$with_libvdwxc" in
       for patch in "${patches[@]}"; do
         patch -p1 < ../"${patch##*/}"
       done
-      unset MPICC MPICXX MPIF90 MPIFC MPIF77
+      # unset MPICC MPICXX MPIF90 MPIFC MPIF77
       if [ "$MPI_MODE" = "no" ]; then
         # compile libvdwxc without mpi support since fftw (or mkl) do not have mpi support activated
         ./configure \
@@ -80,13 +80,12 @@ case "$with_libvdwxc" in
           --without-mpi \
           >> configure.log 2>&1
       else
-        CC="${MPICC}" FC="${MPIFC}" ./configure \
+        ./configure \
+          FFTW3_INCLUDES="-I${FFTW_ROOT}/include" \
+          FFTW3_LIBS="-L${FFTW_ROOT}/lib" \
           --prefix="${pkg_install_dir}" \
           --libdir="${pkg_install_dir}/lib" \
-          --disable-shared \
-          --with-mpi \
-          FFTW3_LIBS="$(resolve_string "${FFTW3_LIBS}" "MPI")" \
-          >> configure.log 2>&1
+          > configure.log 2>&1
       fi
       make -j $(get_nprocs) > compile.log 2>&1
       make install > compile.log 2>&1