services.slurm: fix

devices/pc/default.nix

@@ -116,7 +116,7 @@ inputs:
           wireguardIp = "192.168.83.3";
         };
         gamemode = { enable = true; drmDevice = 1; };
-        slurm = { enable = true; cpu = { cores = 16; threads = 2; }; memoryMB = 94208; gpus."4060" = 1; };
+        slurm = { enable = true; cpu = { cores = 16; threads = 2; }; memoryMB = 90112; gpus."4060" = 1; };
         xrdp =
         {
           enable = true;

local/pkgs/vasp/intel/default.nix

@@ -54,6 +54,11 @@ let
     module use ${oneapi}/share/intel/modulefiles
     module load tbb compiler-rt oclfpga # dependencies
     module load mpi mkl compiler
+
+    # if SLURM_CPUS_PER_TASK and SLURM_THREADS_PER_CPU are set, use them to set OMP_NUM_THREADS
+    if [ -n "''${SLURM_CPUS_PER_TASK-}" ] && [ -n "''${SLURM_THREADS_PER_CPU-}" ]; then
+      export OMP_NUM_THREADS=$(( SLURM_CPUS_PER_TASK * SLURM_THREADS_PER_CPU ))
+    fi
     exec "$@"
   '';
   runEnv = version: buildFHSEnv

modules/services/slurm.nix

@@ -61,6 +61,7 @@ inputs:
           ''
             echo export CUDA_DEVICE_ORDER=PCI_BUS_ID
             echo export SLURM_THREADS_PER_CPU=${builtins.toString slurm.cpu.threads}
+            echo export I_MPI_PMI_LIBRARY=${inputs.config.services.slurm.package}/lib/slurm/mpi_pmi2.so
           '';
           in
           ''