Added mpirun in OCaml

ocaml/qp_run.ml

@@ -15,7 +15,7 @@ let print_list () =
 let () = 
   Random.self_init ()
 
-let run slave exe ezfio_file =
+let run slave mpi_command exe ezfio_file =
 
 
   (** Check availability of the ports *)
@@ -115,13 +115,17 @@ let run slave exe ezfio_file =
     match Sys.getenv "QP_PREFIX" with
     | Some x -> x^" "
     | None -> ""
+  and mpi_command =
+    match mpi_command with
+    | Some mpirun -> mpirun^" "
+    | None -> ""
   and exe =
     match (List.find ~f:(fun (x,_) -> x = exe) executables) with
     | Some (_,x) -> x^" "
     | None -> assert false
   in
   let exit_code = 
-    match (Sys.command (prefix^exe^ezfio_file)) with
+    match (Sys.command (prefix^mpi_command^exe^ezfio_file)) with
     | 0 -> 0
     | i -> (Printf.printf "Program exited with code %d.\n%!" i; i)
   in
@@ -142,6 +146,8 @@ let spec =
   empty
   +> flag "slave" no_arg
      ~doc:(" Needed for slave tasks")
+  +> flag "mpirun" (optional string)
+     ~doc:(" mpi launcher with its options")
   +> anon ("executable" %: string)
   +> anon ("ezfio_file" %: string)
 ;;
@@ -159,8 +165,8 @@ Executes a Quantum Package binary file among these:\n\n"
     )
   )
   spec
-  (fun slave exe ezfio_file () ->
-    run slave exe ezfio_file
+  (fun slave mpi_command exe ezfio_file () ->
+    run slave mpi_command exe ezfio_file
   )
   |> Command.run   ~version: Git.sha1   ~build_info: Git.message
 

plugins/MPI/bcast.irp.f

@@ -7,6 +7,7 @@ subroutine mpi_bcast_psi()
   integer                        :: ierr
 
   IRP_IF MPI
+    include 'mpif.h'
     call MPI_BCast(N_states,     1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
     call MPI_BCast(N_det,        1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
     call MPI_BCast(psi_det_size, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)

plugins/MPI/utils.irp.f

@@ -29,6 +29,7 @@ END_PROVIDER
  PROVIDE MPI_Initialized
 
  IRP_IF MPI
+   include 'mpif.h'
    integer :: ierr
    call mpi_comm_size(MPI_COMM_WORLD, MPI_size, ierr)
    if (ierr /= 0) then
@@ -56,6 +57,7 @@ subroutine qp_mpi_finalize()
   implicit none
   PROVIDE MPI_Initialized
   IRP_IF MPI
+      include 'mpif.h'
       integer :: ierr
       call MPI_Finalize(ierr)
       if (ierr /= 0) then