Prepare switch from classic to DPC++/C++ Intel compiler

cp2k · Mar 16, 2023 · 57b3283 · 57b3283
1 parent b22e234
commit 57b3283
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Showing 4 changed files with 35 additions and 9 deletions.
diff --git a/tools/toolchain/install_cp2k_toolchain.sh b/tools/toolchain/install_cp2k_toolchain.sh
@@ -150,6 +150,8 @@ The --with-PKG options follow the rules:
                           Default = system
   --with-intel            Use the Intel compiler to compile CP2K.
                           Default = system
+  --with-intel-classic    Use the classic Intel compiler to compile CP2K.
+                          Default = yes
   --with-cmake            Cmake utilities
                           Default = install
   --with-openmpi          OpenMPI, important if you want a parallel version of CP2K.
@@ -338,6 +340,7 @@ enable_tsan="__FALSE__"
 enable_opencl="__FALSE__"
 enable_cuda="__FALSE__"
 enable_hip="__FALSE__"
+export intel_classic="yes"
 export GPUVER="no"
 export MPICH_DEVICE="ch3"
 export TARGET_CPU="native"
@@ -542,6 +545,9 @@ while [ $# -ge 1 ]; do
         export MPI_MODE=intelmpi
       fi
       ;;
+    --with-intel-classic*)
+      intel_classic=$(read_with "${1}" "yes")
+      ;;
     --with-intel*)
       with_intel=$(read_with "${1}" "__SYSTEM__")
       ;;

diff --git a/tools/toolchain/scripts/generate_arch_files.sh b/tools/toolchain/scripts/generate_arch_files.sh
@@ -127,6 +127,7 @@ fi
 if [ "${with_intel}" == "__DONTUSE__" ]; then
   CFLAGS="$G_CFLAGS -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations \$(DFLAGS)"
 else
+  CXXFLAGS="IF_MPI(-cxx=${I_MPI_CXX}|) $G_CFLAGS -std=c11 -Wall \$(DFLAGS)"
   CFLAGS="IF_MPI(-cc=${I_MPI_CC}|) $G_CFLAGS -std=c11 -Wall \$(DFLAGS)"
   FCFLAGS="IF_MPI(-fc=${I_MPI_FC}|) $FCFLAGS -diag-disable=8291 -diag-disable=8293 -fpp -free"
 fi
@@ -144,7 +145,7 @@ LIBS="${CP_LIBS} -lstdc++"
 if [ "${with_intel}" == "__DONTUSE__" ]; then
   CXXFLAGS+=" --std=c++14 \$(DFLAGS) -Wno-deprecated-declarations"
 else
-  CXXFLAGS=" ${G_CFLAGS} --std=c++14 \$(DFLAGS)"
+  CXXFLAGS+=" ${G_CFLAGS} --std=c++14 \$(DFLAGS)"
 fi
 # CUDA handling
 if [ "${ENABLE_CUDA}" = __TRUE__ ] && [ "${GPUVER}" != no ]; then

diff --git a/tools/toolchain/scripts/stage0/install_intel.sh b/tools/toolchain/scripts/stage0/install_intel.sh
@@ -28,9 +28,15 @@ case "${with_intel}" in
     ;;
   __SYSTEM__)
     echo "==================== Finding Intel compiler from system paths ===================="
-    check_command icc "intel" && CC="$(realpath $(command -v icc))" || exit 1
-    check_command icpc "intel" && CXX="$(realpath $(command -v icpc))" || exit 1
-    check_command ifort "intel" && FC="$(realpath $(command -v ifort))" || exit 1
+    if [ "${intel_classic}" = "yes" ]; then
+      check_command icc "intel" && CC="$(realpath $(command -v icc))" || exit 1
+      check_command icpc "intel" && CXX="$(realpath $(command -v icpc))" || exit 1
+      check_command ifort "intel" && FC="$(realpath $(command -v ifort))" || exit 1
+    else
+      check_command icx "intel" && CC="$(realpath $(command -v icx))" || exit 1
+      check_command icpx "intel" && CXX="$(realpath $(command -v icpx))" || exit 1
+      check_command ifort "intel" && FC="$(realpath $(command -v ifort))" || exit 1
+    fi
     F90="${FC}"
     F77="${FC}"
     ;;
@@ -43,9 +49,15 @@ case "${with_intel}" in
     check_dir "${pkg_install_dir}/bin"
     check_dir "${pkg_install_dir}/lib"
     check_dir "${pkg_install_dir}/include"
-    check_command ${pkg_install_dir}/bin/icc "intel" && CC="${pkg_install_dir}/bin/icc" || exit 1
-    check_command ${pkg_install_dir}/bin/icpc "intel" && CXX="${pkg_install_dir}/bin/icpc" || exit 1
-    check_command ${pkg_install_dir}/bin/ifort "intel" && FC="${pkg_install_dir}/bin/ifort" || exit 1
+    if [ "${intel_classic}" = "yes" ]; then
+      check_command ${pkg_install_dir}/bin/icc "intel" && CC="${pkg_install_dir}/bin/icc" || exit 1
+      check_command ${pkg_install_dir}/bin/icpc "intel" && CXX="${pkg_install_dir}/bin/icpc" || exit 1
+      check_command ${pkg_install_dir}/bin/ifort "intel" && FC="${pkg_install_dir}/bin/ifort" || exit 1
+    else
+      check_command ${pkg_install_dir}/bin/icx "intel" && CC="${pkg_install_dir}/bin/icx" || exit 1
+      check_command ${pkg_install_dir}/bin/icpx "intel" && CXX="${pkg_install_dir}/bin/icpx" || exit 1
+      check_command ${pkg_install_dir}/bin/ifort "intel" && FC="${pkg_install_dir}/bin/ifort" || exit 1
+    fi
     F90="${FC}"
     F77="${FC}"
     INTEL_CFLAGS="-I'${pkg_install_dir}/include'"

diff --git a/tools/toolchain/scripts/stage1/install_intelmpi.sh b/tools/toolchain/scripts/stage1/install_intelmpi.sh
@@ -72,8 +72,15 @@ case "${with_intelmpi}" in
     ;;
 esac
 if [ "${with_intelmpi}" != "__DONTUSE__" ]; then
-  I_MPI_CC="icc"
-  I_MPI_FC="ifort"
+  if [ "${intel_classic}" = "yes" ]; then
+    I_MPI_CXX="icpc"
+    I_MPI_CC="icc"
+    I_MPI_FC="ifort"
+  else
+    I_MPI_CXX="icpx"
+    I_MPI_CC="icx"
+    I_MPI_FC="ifort"
+  fi
   INTELMPI_LIBS="-lmpi -lmpicxx"
   echo "I_MPI_CC is ${I_MPI_CC}"
   echo "I_MPI_FC is ${I_MPI_FC}"