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

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This commit is contained in:
Anthony Scemama 2017-07-22 23:04:23 +02:00
commit 76f6de92fd
10 changed files with 23 additions and 129 deletions
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6
bin/qp_gaspi_run Executable file
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@ -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 $@

14
ocaml/qp_run.ml
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@ -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

1
plugins/Full_CI_ZMQ_GPI2/NEEDED_CHILDREN_MODULES Normal file
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@ -0,0 +1 @@
Full_CI_ZMQ GPI2

9
plugins/MPI/README.rst → plugins/Full_CI_ZMQ_GPI2/README.rst
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@ -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
==============

14
plugins/Full_CI_ZMQ_MPI/selection_davidson_slave_mpi.irp.f → plugins/Full_CI_ZMQ_GPI2/selection_davidson_slave_gpi2.irp.f
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@ -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.

1
plugins/Full_CI_ZMQ_MPI/NEEDED_CHILDREN_MODULES
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@ -1 +0,0 @@
Full_CI_ZMQ MPI

14
plugins/Full_CI_ZMQ_MPI/README.rst
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@ -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.

1
plugins/MPI/NEEDED_CHILDREN_MODULES
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@ -1 +0,0 @@
Bitmask

22
plugins/MPI/bcast.irp.f
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@ -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

70
plugins/MPI/utils.irp.f
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@ -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