support new intelmpi compiler

Author: QuantumMisaka

toolchain/install_abacus_toolchain.sh

@@ -152,8 +152,11 @@ The --with-PKG options follow the rules:
                           Default = system
   --with-intel            Use the Intel compiler to compile ABACUS.
                           Default = system
-  --with-intel-classic    Use the classic Intel compiler (icc and icpc) to compile ABACUS.
-  --with-ifx              Use the new Intel Fortran compiler ifx instead of ifort to compile dependence of ABACUS
+  --with-intel-classic    Use the classic Intel compiler (icc, icpc, ifort) to compile ABACUS.
+                          Default = no
+  --with-intelmpi-classic Use the classic Intelmpi compiler (mpiicc, mpiicpc and mpiifort)
+                          Default = no
+  --with-ifx              Use the new Intel Fortran compiler ifx instead of ifort to compile dependence of ABACUS, along with mpiifx (if --with-intel-classic=no)
                           Default = yes
   --with-cmake            Cmake utilities
                           Default = install
@@ -305,13 +308,15 @@ enable_opencl="__FALSE__"
 enable_cuda="__FALSE__"
 enable_hip="__FALSE__"
 export intel_classic="no" 
-# no, then icc->icx, icpc->icpx, 
+# no, then icc->icx, icpc->icpx
 # which cannot compile elpa in AMD server
 # due to some so-called cross-compile problem
 # and will lead to problem in force calculation
 # but icx is recommended by intel compiler
 # option: --with-intel-classic can change it to yes/no
-# zhaoqing by 2023.08.31
+# zhaoqing by 2023.08
+export intelmpi_classic="no"
+export with_ifx="yes"
 export GPUVER="no"
 export MPICH_DEVICE="ch4"
 export TARGET_CPU="native"
@@ -506,6 +511,9 @@ while [ $# -ge 1 ]; do
     --with-intel-classic*)
       intel_classic=$(read_with "${1}" "no") # default new intel compiler
       ;;
+    --with-intelmpi-classic*)
+      intelmpi_classic=$(read_with "${1}" "no") # default new intel mpi compiler
+      ;;
     --with-intel*)
       with_intel=$(read_with "${1}" "__SYSTEM__")
       ;;

toolchain/scripts/stage1/install_intelmpi.sh

@@ -33,9 +33,19 @@ case "${with_intelmpi}" in
     echo "==================== Finding Intel MPI from system paths ===================="
     check_command mpiexec "intelmpi" && MPIRUN="$(realpath $(command -v mpiexec))"
     if [ "${with_intel}" != "__DONTUSE__" ]; then
-      check_command mpiicc "intelmpi" && MPICC="$(realpath $(command -v mpiicc))" || exit 1
-      check_command mpiicpc "intelmpi" && MPICXX="$(realpath $(command -v mpiicpc))" || exit 1
-      check_command mpiifort "intelmpi" && MPIFC="$(realpath $(command -v mpiifort))" || exit 1
+        if [ "${intelmpi_classic}" = "yes" ]; then
+            check_command mpiicc "intelmpi" && MPICC="$(realpath $(command -v mpiicc))" || exit 1
+            check_command mpiicpc "intelmpi" && MPICXX="$(realpath $(command -v mpiicpc))" || exit 1
+            check_command mpiifort "intelmpi" && MPIFC="$(realpath $(command -v mpiifort))" || exit 1
+        else
+            check_command mpiicx "intelmpi" && MPICC="$(realpath $(command -v mpiicc))" || exit 1
+            check_command mpiicpx "intelmpi" && MPICXX="$(realpath $(command -v mpiicpc))" || exit 1
+            if [ "${with_ifx}" = "yes" ]; then
+                check_command mpiifx "intelmpi" && MPIFC="$(realpath $(command -v mpiifx))" || exit 1
+            else
+                check_command mpiifort "intelmpi" && MPIFC="$(realpath $(command -v mpiifort))" || exit 1
+            fi
+        fi
     else
       echo "The use of Intel MPI is only supported with the Intel compiler"
       exit 1
@@ -59,9 +69,19 @@ case "${with_intelmpi}" in
     check_dir "${pkg_install_dir}/include"
     check_command ${pkg_install_dir}/bin/mpiexec "intel" && MPIRUN="${pkg_install_dir}/bin/mpiexec" || exit 1
     if [ "${with_intel}" != "__DONTUSE__" ]; then
-      check_command ${pkg_install_dir}/bin/mpiicc "intel" && MPICC="${pkg_install_dir}/bin/mpiicc" || exit 1
-      check_command ${pkg_install_dir}/bin/mpiicpc "intel" && MPICXX="${pkg_install_dir}/bin/mpiicpc" || exit 1
-      check_command ${pkg_install_dir}/bin/mpiifort "intel" && MPIFC="${pkg_install_dir}/bin/mpiifort" || exit 1
+        if [ "${intelmpi_classic}" = "yes" ]; then
+            check_command ${pkg_install_dir}/bin/mpiicc "intel" && MPICC="${pkg_install_dir}/bin/mpiicc" || exit 1
+            check_command ${pkg_install_dir}/bin/mpiicpc "intel" && MPICXX="${pkg_install_dir}/bin/mpiicpc" || exit 1
+            check_command ${pkg_install_dir}/bin/mpiifort "intel" && MPIFC="${pkg_install_dir}/bin/mpiifort" || exit 1
+        else
+            check_command ${pkg_install_dir}/bin/mpiicx "intel" && MPICC="${pkg_install_dir}/bin/mpiicx" || exit 1
+            check_command ${pkg_install_dir}/bin/mpiicpx "intel" && MPICXX="${pkg_install_dir}/bin/mpiicpx" || exit 1
+            if [ "${with_ifx}" = "yes" ]; then
+                check_command ${pkg_install_dir}/bin/mpiifx "intel" && MPIFC="${pkg_install_dir}/bin/mpiifx" || exit 1
+            else
+                check_command ${pkg_install_dir}/bin/mpiifort "intel" && MPIFC="${pkg_install_dir}/bin/mpiifort" || exit 1
+            fi
+        fi
     else
       echo "The use of Intel MPI is only supported with the Intel compiler"
       exit 1