modules.services.slurm: fix gpu string

devices/pc/default.nix

@@ -137,13 +137,13 @@ inputs:
             gpus."4060" = 1;
           };
           partitions.localhost = [ "pc" ];
+          tui = { cpuMpiThreads = 4; cpuOpenmpThreads = 4; gpus = [ "4060" ]; };
         };
         ollama = {};
         waydroid = {};
         docker = {};
       };
       bugs = [ "xmunet" "backlight" "amdpstate" ];
-      user.users = [ "chn" "zzn" ];
     };
     boot =
     {

modules/services/slurm.nix

@@ -27,7 +27,7 @@ inputs:
     {
       cpuMpiThreads = mkOption { type = types.ints.unsigned; default = 1; };
       cpuOpenmpThreads = mkOption { type = types.ints.unsigned; default = 1; };
-      gpus = mkOption { type = types.nullOr (types.attrsOf types.ints.unsigned); default = null; };
+      gpus = mkOption { type = types.nullOr (types.listOf types.nonEmptyStr); default = null; };
     };
     # 是否打开防火墙相应端口，对于多节点部署需要打开
     setupFirewall = mkOption { type = types.bool; default = false; };

packages/sbatch-tui/src/main.cpp

@@ -130,20 +130,21 @@ int main()
       state.submit_command =
         "sbatch --ntasks=1\n--gpus=1\n--job-name='{}'\n--output='{}'\nvasp-nvidia-{}"_f
         (state.job_name, state.output_file, state.vasp_version_entries[state.vasp_version_selected]);
-    else if (state.device_type_entries[state.device_type_selected] == "CPU")
+    else if (state.device_type_entries[state.device_type_selected] == "manually select GPU")
       state.submit_command =
-        "sbatch --ntasks={}\n--cpus-per-task={}\n--hint=nomultithread\n--job-name='{}'\n--output='{}'"
-        "\nvasp-intel-{}"_f
+        "sbatch --ntasks=1\n--gres=gpu:{}:1\n--job-name='{}'\n--output='{}'\nvasp-nvidia-{}"_f
         (
-          state.mpi_threads, state.openmp_threads, state.job_name, state.output_file,
-          state.vasp_version_entries[state.vasp_version_selected]
+          state.gpu_entries[state.gpu_selected],
+          state.job_name, state.output_file, state.vasp_version_entries[state.vasp_version_selected]
         );
     else state.submit_command =
-      "sbatch --ntasks=1\n--gres=gpu:{}:1\n--job-name='{}'\n--output='{}'\nvasp-nvidia-{}"_f
+      "sbatch --ntasks={}\n--cpus-per-task={}\n--hint=nomultithread\n--job-name='{}'\n--output='{}'"
+      "\n--wrap=\"vasp-intel srun vasp-{}\""_f
       (
-        state.gpu_entries[state.gpu_selected],
-        state.job_name, state.output_file, state.vasp_version_entries[state.vasp_version_selected]
+        state.mpi_threads, state.openmp_threads, state.job_name, state.output_file,
+        state.vasp_version_entries[state.vasp_version_selected]
       );
+
     screen.Loop(confirm_interface);
     if (state.user_command == "quit") return EXIT_FAILURE;
     else if (state.user_command == "back") continue;

packages/vasp/intel/default.nix

@@ -42,7 +42,7 @@ in writeShellScriptBin "vasp-intel"
   export LD_LIBRARY_PATH=${libfabric}/lib''${LD_LIBRARY_PATH:+:$LD_LIBRARY_PATH}
 
   # intel mpi need this to talk with slurm
-  ${lib.optionalString integratedWithSlurm "export I_MPI_MPI_LIBRARY=${slurm}/lib/libpmi2.so"}
+  ${lib.optionalString integratedWithSlurm "export I_MPI_PMI_LIBRARY=${slurm}/lib/libpmi2.so"}
 
   # add vasp and intel mpi in PATH
   export PATH=${vasp}/bin:${mpi}/bin''${PATH:+:$PATH}