mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 05:51:46 +02:00
Merge branch 'master' of github.com:scemama/quantum_package
This commit is contained in:
commit
76f6de92fd
6
bin/qp_gaspi_run
Executable file
6
bin/qp_gaspi_run
Executable file
@ -0,0 +1,6 @@
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#!/bin/bash
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QP_ROOT=$( cd $(dirname "${BASH_SOURCE}")/.. ; pwd -P )
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source $HOME/.bashrc
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source $QP_ROOT/quantum_package.rc
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exec $QP_ROOT/ocaml/qp_run $@
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@ -15,7 +15,7 @@ let print_list () =
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let () =
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Random.self_init ()
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let run slave gaspi_command exe ezfio_file =
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let run slave exe ezfio_file =
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(** Check availability of the ports *)
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@ -115,17 +115,13 @@ let run slave gaspi_command exe ezfio_file =
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match Sys.getenv "QP_PREFIX" with
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| Some x -> x^" "
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| None -> ""
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and gaspi_command =
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match gaspi_command with
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| Some gaspi_run -> gaspi_run^" "
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| None -> ""
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and exe =
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match (List.find ~f:(fun (x,_) -> x = exe) executables) with
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| Some (_,x) -> x^" "
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| None -> assert false
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in
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let exit_code =
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match (Sys.command (prefix^gaspi_command^exe^ezfio_file)) with
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match (Sys.command (prefix^exe^ezfio_file)) with
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| 0 -> 0
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| i -> (Printf.printf "Program exited with code %d.\n%!" i; i)
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in
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@ -146,8 +142,6 @@ let spec =
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empty
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+> flag "slave" no_arg
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~doc:(" Needed for slave tasks")
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+> flag "gaspi_run" (optional string)
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~doc:(" mpi launcher with its options")
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+> anon ("executable" %: string)
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+> anon ("ezfio_file" %: string)
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;;
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@ -165,8 +159,8 @@ Executes a Quantum Package binary file among these:\n\n"
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)
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)
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spec
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(fun slave gaspi_command exe ezfio_file () ->
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run slave gaspi_command exe ezfio_file
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(fun slave exe ezfio_file () ->
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run slave exe ezfio_file
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)
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|> Command.run ~version: Git.sha1 ~build_info: Git.message
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1
plugins/Full_CI_ZMQ_GPI2/NEEDED_CHILDREN_MODULES
Normal file
1
plugins/Full_CI_ZMQ_GPI2/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
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Full_CI_ZMQ GPI2
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@ -1,8 +1,9 @@
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===
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MPI
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===
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================
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Full_CI_ZMQ_GPI2
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================
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Providers for MPI programs.
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GPI2 Slave for Full_CI with ZMQ. There should be one instance of the slave
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per compute node.
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Needed Modules
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==============
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@ -14,7 +14,7 @@ end
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subroutine provide_everything
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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
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PROVIDE pt2_e0_denominator mo_tot_num N_int fragment_count MPI_Initialized
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PROVIDE pt2_e0_denominator mo_tot_num N_int fragment_count GASPI_is_Initialized
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end
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subroutine run_wf
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@ -51,10 +51,10 @@ subroutine run_wf
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! ---------
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print *, 'Selection'
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if (is_mpi_master) then
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if (is_gaspi_master) then
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call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
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endif
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call mpi_bcast_psi()
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call broadcast_wf(energy)
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!$OMP PARALLEL PRIVATE(i)
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i = omp_get_thread_num()
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@ -68,10 +68,10 @@ subroutine run_wf
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! --------
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print *, 'Davidson'
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if (is_mpi_master) then
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if (is_gaspi_master) then
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call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
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endif
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call mpi_bcast_psi()
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call broadcast_wf(energy)
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call omp_set_nested(.True.)
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call davidson_slave_tcp(0)
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call omp_set_nested(.False.)
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@ -83,10 +83,10 @@ subroutine run_wf
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! ---
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print *, 'PT2'
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if (is_mpi_master) then
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if (is_gaspi_master) then
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call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
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endif
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call mpi_bcast_psi()
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call broadcast_wf(energy)
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logical :: lstop
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lstop = .False.
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@ -1 +0,0 @@
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Full_CI_ZMQ MPI
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@ -1,14 +0,0 @@
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===============
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Full_CI_ZMQ_MPI
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===============
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MPI Slave for Full_CI with ZMQ
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Needed Modules
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==============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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Documentation
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=============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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@ -1 +0,0 @@
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Bitmask
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subroutine mpi_bcast_psi()
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use f77_zmq
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implicit none
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BEGIN_DOC
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! Broadcast the wave function coming from the qp_run scheduler
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END_DOC
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integer :: ierr
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IRP_IF MPI
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include 'mpif.h'
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call MPI_BCast(N_states, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
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call MPI_BCast(N_det, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
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call MPI_BCast(psi_det_size, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
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TOUCH psi_det_size N_det N_states
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call MPI_BCast(psi_det, N_det, MPI_INTEGER8, 0, MPI_COMM_WORLD, ierr)
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call MPI_BCast(psi_coef, psi_det_size, MPI_DOUBLE_PRECISION* N_states, 0, MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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end
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@ -1,70 +0,0 @@
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BEGIN_PROVIDER [ logical, MPI_Initialized ]
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&BEGIN_PROVIDER [ logical, has_mpi ]
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implicit none
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BEGIN_DOC
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! This is true when MPI_Init has been called
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END_DOC
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IRP_IF MPI
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integer :: ierr
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call MPI_Init(ierr)
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if (ierr /= 0) then
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print *, ierr
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print *, 'MPI failed to initialize'
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stop -1
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endif
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IRP_ENDIF
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MPI_Initialized = .True.
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END_PROVIDER
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BEGIN_PROVIDER [ integer, MPI_rank ]
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&BEGIN_PROVIDER [ integer, MPI_size ]
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&BEGIN_PROVIDER [ logical, is_MPI_master ]
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implicit none
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BEGIN_DOC
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! Usual MPI variables
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END_DOC
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PROVIDE MPI_Initialized
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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call mpi_comm_size(MPI_COMM_WORLD, MPI_size, ierr)
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if (ierr /= 0) then
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print *, ierr
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print *, 'Unable to get MPI_size'
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stop -1
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endif
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call mpi_comm_rank(MPI_COMM_WORLD, MPI_rank, ierr)
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if (ierr /= 0) then
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print *, ierr
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print *, 'Unable to get MPI_rank'
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stop -1
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endif
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is_MPI_master = (MPI_rank == 0)
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IRP_ELSE
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MPI_rank = 0
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MPI_size = 1
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is_MPI_master = .True.
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IRP_ENDIF
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END_PROVIDER
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subroutine qp_mpi_finalize()
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implicit none
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PROVIDE MPI_Initialized
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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call MPI_Finalize(ierr)
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if (ierr /= 0) then
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print *, ierr
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print *, 'Unable to finalize MPI'
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stop -1
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endif
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IRP_ENDIF
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end subroutine
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