Merge branch 'master' of github.com:scemama/quantum_package

bin/qp_gaspi_run

@@ -0,0 +1,6 @@
+#!/bin/bash
+
+QP_ROOT=$( cd $(dirname "${BASH_SOURCE}")/..  ; pwd -P )
+source $HOME/.bashrc
+source $QP_ROOT/quantum_package.rc
+exec $QP_ROOT/ocaml/qp_run $@

ocaml/qp_run.ml

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

plugins/Full_CI_ZMQ_GPI2/NEEDED_CHILDREN_MODULES

@@ -0,0 +1 @@
+Full_CI_ZMQ GPI2

plugins/Full_CI_ZMQ_GPI2/README.rst

@@ -1,8 +1,9 @@
-===
-MPI
-===
+================
+Full_CI_ZMQ_GPI2
+================
 
-Providers for MPI programs.
+GPI2 Slave for Full_CI with ZMQ. There should be one instance of the slave
+per compute node.
 
 Needed Modules
 ==============

plugins/Full_CI_ZMQ_GPI2/selection_davidson_slave_gpi2.irp.f

@@ -14,7 +14,7 @@ end
 
 subroutine provide_everything
   PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context
-  PROVIDE pt2_e0_denominator mo_tot_num N_int fragment_count MPI_Initialized
+  PROVIDE pt2_e0_denominator mo_tot_num N_int fragment_count GASPI_is_Initialized
 end
 
 subroutine run_wf
@@ -51,10 +51,10 @@ subroutine run_wf
       ! ---------
 
       print *,  'Selection'
-      if (is_mpi_master) then
+      if (is_gaspi_master) then
           call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
       endif
-      call mpi_bcast_psi()
+      call broadcast_wf(energy)
   
       !$OMP PARALLEL PRIVATE(i)
       i = omp_get_thread_num()
@@ -68,10 +68,10 @@ subroutine run_wf
       ! --------
 
       print *,  'Davidson'
-      if (is_mpi_master) then
+      if (is_gaspi_master) then
         call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
       endif
-      call mpi_bcast_psi()
+      call broadcast_wf(energy)
       call omp_set_nested(.True.)
       call davidson_slave_tcp(0)
       call omp_set_nested(.False.)
@@ -83,10 +83,10 @@ subroutine run_wf
       ! ---
 
       print *,  'PT2'
-      if (is_mpi_master) then
+      if (is_gaspi_master) then
         call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
       endif
-      call mpi_bcast_psi()
+      call broadcast_wf(energy)
   
       logical :: lstop
       lstop = .False.

plugins/Full_CI_ZMQ_MPI/NEEDED_CHILDREN_MODULES

@@ -1 +0,0 @@
-Full_CI_ZMQ MPI

plugins/Full_CI_ZMQ_MPI/README.rst

@@ -1,14 +0,0 @@
-===============
-Full_CI_ZMQ_MPI
-===============
-
-MPI Slave for Full_CI with ZMQ
-
-Needed Modules
-==============
-.. Do not edit this section It was auto-generated
-.. by the `update_README.py` script.
-Documentation
-=============
-.. Do not edit this section It was auto-generated
-.. by the `update_README.py` script.

plugins/MPI/NEEDED_CHILDREN_MODULES

@@ -1 +0,0 @@
-Bitmask

plugins/MPI/bcast.irp.f

@@ -1,22 +0,0 @@
-subroutine mpi_bcast_psi()
-  use f77_zmq
-  implicit none
-  BEGIN_DOC
-! Broadcast the wave function coming from the qp_run scheduler
-  END_DOC
-  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)
-  
-    TOUCH psi_det_size N_det N_states
-
-    call MPI_BCast(psi_det,         N_det, MPI_INTEGER8, 0, MPI_COMM_WORLD, ierr)
-    call MPI_BCast(psi_coef, psi_det_size, MPI_DOUBLE_PRECISION* N_states, 0, MPI_COMM_WORLD, ierr)
-  IRP_ENDIF
-
-end
-

plugins/MPI/utils.irp.f

@@ -1,70 +0,0 @@
- BEGIN_PROVIDER [ logical, MPI_Initialized ]
-&BEGIN_PROVIDER [ logical, has_mpi ]
-  implicit none
-  BEGIN_DOC
-! This is true when MPI_Init has been called
-  END_DOC
-
-  IRP_IF MPI
-      integer :: ierr
-      call MPI_Init(ierr)
-      if (ierr /= 0) then
-         print *, ierr
-         print *, 'MPI failed to initialize'
-         stop -1
-      endif
-  IRP_ENDIF
-  MPI_Initialized = .True.
-END_PROVIDER
-
-
- BEGIN_PROVIDER [ integer, MPI_rank ]
-&BEGIN_PROVIDER [ integer, MPI_size ]
-&BEGIN_PROVIDER [ logical, is_MPI_master ]
- implicit none
- BEGIN_DOC
-! Usual MPI variables
- END_DOC
-
- 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
-     print *, ierr
-     print *, 'Unable to get MPI_size'
-     stop -1
-   endif
-   call mpi_comm_rank(MPI_COMM_WORLD, MPI_rank, ierr)
-   if (ierr /= 0) then
-     print *, ierr
-     print *, 'Unable to get MPI_rank'
-     stop -1
-   endif
-   is_MPI_master = (MPI_rank == 0)
- IRP_ELSE
-   MPI_rank = 0
-   MPI_size = 1
-   is_MPI_master = .True.
- IRP_ENDIF
-
-
-END_PROVIDER
-
-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
-         print *, ierr
-         print *, 'Unable to finalize MPI'
-         stop -1
-       endif
-  IRP_ENDIF
-end subroutine
-