Revert "packages.vasp.intel: use intel mpi"

This reverts commit e59bdc1724.

packages/default.nix

@@ -49,7 +49,11 @@ inputs: rec
       inherit src;
       vtst = inputs.topInputs.self.src.vtst.patch;
       inherit (inputs.pkgs.intelPackages_2023) stdenv;
-      mpi = inputs.pkgs.intelPackages_2023.intel-mpi;
+      mpi = inputs.pkgs.openmpi.override
+      {
+        inherit (inputs.pkgs.intelPackages_2023) stdenv;
+        enableSubstitute = false;
+      };
       hdf5 = inputs.pkgs.hdf5.override
       {
         inherit (inputs.pkgs.intelPackages_2023) stdenv;

packages/sbatch-tui/src/main.cpp

@@ -235,7 +235,7 @@ int main()
             );
       else state.submit_command =
         "sbatch --partition={} --nodes=1-1\n--ntasks={} --cpus-per-task={}\n--job-name='{}' --output='{}'\n"
-          "--wrap=\"vasp-intel mpirun vasp-{}\""_f
+          "--wrap=\"vasp-intel srun vasp-{}\""_f
         (
           state.queue_entries[state.queue_selected],
           state.mpi_threads, state.openmp_threads, state.job_name, state.output_file,

packages/vasp/intel/default.nix

@@ -1,6 +1,6 @@
 {
   stdenv, src, writeShellScriptBin, lib,
-  rsync, which, wannier90, hdf5, vtst, mpi, mkl, libfabric
+  rsync, which, wannier90, hdf5, vtst, mpi, mkl
 }:
 let vasp = stdenv.mkDerivation
   {
@@ -34,6 +34,9 @@ let vasp = stdenv.mkDerivation
 
     # vasp directly include headers under ${mkl}/include/fftw
     MKLROOT = mkl;
+
+    # tell openmpi use ifx
+    OMPI_F90 = "ifx";
   };
 in writeShellScriptBin "vasp-intel"
 ''
@@ -51,13 +54,6 @@ in writeShellScriptBin "vasp-intel"
   if [ -z "$OMP_STACKSIZE" ]; then
     export OMP_STACKSIZE=512m
   fi
-  # set some environment variable if slurm is used
-  if [ -n "$SLURM_JOBID" ]; then
-    export I_MPI_PIN_RESPECT_CPUSET=off
-    export I_MPI_HYDRA_BOOTSTRAP_EXEC_EXTRA_ARGS="--mpi=pmi2"
-  fi
-  # somehow intel mpi needs this
-  export LD_LIBRARY_PATH=${libfabric}/lib''${LD_LIBRARY_PATH:+:$LD_LIBRARY_PATH}
 
   exec "$@"
 ''

packages/vasp/intel/makefile.include

@@ -12,8 +12,8 @@ CPP_OPTIONS = -DHOST=\"LinuxIFC\" \
 
 CPP         = fpp -f_com=no -free -w0  $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)
 
-FC          = mpiifx -qopenmp
-FCL         = mpiifx
+FC          = mpif90 -qopenmp
+FCL         = mpif90
 
 FREE        = -free -names lowercase
 
@@ -42,7 +42,7 @@ CXX_PARS    = icpx
 LLIBS       = -lstdc++
 
 FCL        += -qmkl
-LLIBS      += -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
+LLIBS      += -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_openmpi_lp64
 INCS        =-I$(MKLROOT)/include/fftw
 
 CPP_OPTIONS+= -DVASP_HDF5