localPackages.vasp: fix

local/pkgs/vasp/intel/default.nix

@@ -1,7 +1,7 @@
 {
   buildFHSEnv, writeScript, stdenvNoCC, requireFile, substituteAll, symlinkJoin, writeTextDir,
   config, oneapiArch ? config.oneapiArch or "SSE3", additionalCommands ? "",
-  oneapi, gcc, glibc, lmod, rsync, which, wannier90, binutils, hdf5, slurm, zlib
+  oneapi, gcc, glibc, lmod, rsync, which, wannier90, binutils, hdf5, zlib
 }:
 let
   sources = import ../source.nix { inherit requireFile; };
@@ -71,17 +71,17 @@ let
     fi
     export I_MPI_PIN_PROCESSOR_LIST
 
-    # if I_MPI_PMI_LIBRARY is not set and SLURM_JOB_ID is set, set it to libpmi2.so
-    if [ -z "''${I_MPI_PMI_LIBRARY-}" ] && [ -n "''${SLURM_JOB_ID-}" ]; then
-      I_MPI_PMI_LIBRARY=${slurm}/lib/libpmi2.so
-    fi
-    export I_MPI_PMI_LIBRARY
-
     # set I_MPI_PIN I_MPI_PIN_DOMAIN I_MPI_DEBUG if not set
     export I_MPI_PIN=''${I_MPI_PIN-yes}
     export I_MPI_PIN_DOMAIN=''${I_MPI_PIN_DOMAIN-omp}
     export I_MPI_DEBUG=''${I_MPI_DEBUG-4}
 
+    # do not respect slurm allocation
+    export I_MPI_JOB_RESPECT_PROCESS_PLACEMENT=no
+
+    # fork to bootstrap, do not use srun, causing it could not find proper ld
+    I_MPI_HYDRA_BOOTSTRAP=fork
+
     ${additionalCommands}
 
     ${
@@ -89,8 +89,7 @@ let
       else
       ''
         if [ -n "''${SLURM_JOB_ID-}" ]; then
-          # srun should be in PATH
-          exec srun --mpi=pmi2 ${vasp version}/bin/vasp-${variant}
+          exec mpirun -n $SLURM_NTASKS ${vasp version}/bin/vasp-${variant}
         else
           exec mpirun -n 1 ${vasp version}/bin/vasp-${variant}
         fi

modules/packages/vasp.nix

@@ -2,15 +2,8 @@ inputs:
 {
   config = inputs.lib.mkIf (builtins.elem "workstation" inputs.config.nixos.packages._packageSets)
   {
-    nixos.packages._packages =
-    (
-      (builtins.map
-        (version: (inputs.pkgs.localPackages.vasp.intel.override
-          { slurm = inputs.config.services.slurm.package; }).${version})
-        [ "6.3.1" "6.4.0" ])
-      ++ (builtins.concatLists (builtins.map
-        (compiler: builtins.map (version: inputs.pkgs.localPackages.vasp.${compiler}.${version}) [ "6.3.1" "6.4.0" ])
-        [ "gnu" "gnu-mkl" "nvidia" "amd" ]))
-    );
+    nixos.packages._packages = builtins.concatLists (builtins.map
+      (compiler: builtins.map (version: inputs.pkgs.localPackages.vasp.${compiler}.${version}) [ "6.3.1" "6.4.0" ])
+      [ "amd" "gnu" "gnu-mkl" "intel" "nvidia" ]);
   };
 }

modules/services/slurm.nix

@@ -25,12 +25,6 @@ inputs:
             buildInputs = prev.buildInputs ++ [ cuda_nvml_dev ];
             LDFLAGS = [ "-L${cuda_nvml_dev}/lib/stubs" ];
             nativeBuildInputs = prev.nativeBuildInputs ++ [ inputs.pkgs.wrapGAppsHook ];
-            postInstall =
-            ''
-              pushd contribs/pmi2
-              make install
-              popd
-            '' + prev.postInstall;
           });
         clusterName = inputs.config.nixos.system.networking.hostname;
         dbdserver =