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Parallelization of Davidson

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This commit is contained in:
Anthony Scemama 2017-04-18 16:46:08 +02:00
parent dc5e5f024d
commit 6d3a801d0e
3 changed files with 14 additions and 32 deletions
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37
src/Davidson/davidson_parallel.irp.f
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@ -208,13 +208,12 @@ end subroutine
subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0, LDA)
subroutine davidson_collector(zmq_to_qp_run_socket, v0, s0, LDA)
use f77_zmq
implicit none
integer :: LDA
integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
double precision ,intent(inout) :: v0(LDA, N_states_diag)
double precision ,intent(inout) :: s0(LDA, N_states_diag)
@ -223,11 +222,14 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0, LD
double precision, allocatable :: v_0(:,:), s_0(:,:)
integer :: i,j
integer(ZMQ_PTR), external :: new_zmq_pull_socket
integer(ZMQ_PTR) :: zmq_socket_pull
allocate(v_0(N_det,N_states_diag), s_0(N_det,N_states_diag))
v0 = 0.d0
s0 = 0.d0
more = 1
zmq_socket_pull = new_zmq_pull_socket()
do while (more == 1)
call davidson_pull_results(zmq_socket_pull, v_0, s_0, task_id)
do j=1,N_states_diag
@ -239,38 +241,13 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0, LD
call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more)
end do
deallocate(v_0,s_0)
end subroutine
subroutine davidson_run(zmq_to_qp_run_socket , v0, s0, LDA)
use f77_zmq
implicit none
integer :: LDA
integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_collector
integer(ZMQ_PTR), external :: new_zmq_pull_socket
integer(ZMQ_PTR) :: zmq_socket_pull
integer :: i
integer, external :: omp_get_thread_num
double precision , intent(inout) :: v0(LDA, N_states_diag)
double precision , intent(inout) :: s0(LDA, N_states_diag)
zmq_collector = new_zmq_to_qp_run_socket()
zmq_socket_pull = new_zmq_pull_socket()
call davidson_collector(zmq_collector, zmq_socket_pull , v0, s0, LDA)
call end_zmq_to_qp_run_socket(zmq_collector)
call end_zmq_pull_socket(zmq_socket_pull)
end subroutine
subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze_8)
use omp_lib
use bitmasks
@ -361,7 +338,7 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze_8)
integer :: istep, imin, imax, ishift
istep=1
istep=2
do imin=1,N_det, 524288
do ishift=0,istep-1
imax = min(N_det, imin+524288-1)
@ -378,7 +355,7 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze_8)
ithread = omp_get_thread_num()
if (ithread == 0 ) then
call zmq_set_running(zmq_to_qp_run_socket)
call davidson_run(zmq_to_qp_run_socket, v_0, s_0, size(v_0,1))
call davidson_collector(zmq_to_qp_run_socket, v_0, s_0, size(v_0,1))
else
call davidson_slave_inproc(1)
endif

4
src/Davidson/u0Hu0.irp.f
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@ -157,7 +157,7 @@ subroutine H_S2_u_0_nstates_openmp_work(v_0,s_0,u_t,N_st,sze_8,istart,iend,ishif
s_t = 0.d0
!$OMP DO SCHEDULE(static,1)
!$OMP DO SCHEDULE(static,1024)
do k_a=istart+ishift,iend,istep
krow = psi_bilinear_matrix_rows(k_a)
@ -217,7 +217,7 @@ subroutine H_S2_u_0_nstates_openmp_work(v_0,s_0,u_t,N_st,sze_8,istart,iend,ishif
enddo
!$OMP DO SCHEDULE(static,1)
!$OMP DO SCHEDULE(static,1024)
do k_a=istart+ishift,iend,istep

5
src/ZMQ/utils.irp.f
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@ -445,6 +445,11 @@ subroutine end_zmq_pull_socket(zmq_socket_pull)
integer :: rc
character*(8), external :: zmq_port
rc = f77_zmq_setsockopt(zmq_socket_pull,ZMQ_LINGER,0,4)
if (rc /= 0) then
stop 'Unable to set ZMQ_LINGER on pull socket'
endif
call omp_set_lock(zmq_lock)
rc = f77_zmq_close(zmq_socket_pull)
call omp_unset_lock(zmq_lock)