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Code Issues Releases Wiki Activity

Removed OpenMP in davidson

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This commit is contained in:
Anthony Scemama 2016-10-09 00:11:50 +02:00
parent 256e2e6eae
commit de4cf9e3e1
2 changed files with 32 additions and 29 deletions
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5
plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f
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@ -63,7 +63,10 @@ subroutine run_wf
print *, 'Davidson'
call davidson_miniserver_get()
call davidson_slave_tcp(0)
!$OMP PARALLEL PRIVATE(i)
i = omp_get_thread_num()
call davidson_slave_tcp(i)
!$OMP END PARALLEL
print *, 'Davidson done'
endif

56
src/Davidson/davidson_parallel.irp.f
View File

@ -16,18 +16,14 @@ subroutine davidson_process(blockb, blocke, vt, st)
integer :: i, j, sh, sh2, exa, ext, org_i, org_j, istate, ni, endi
integer(bit_kind) :: sorted_i(N_int)
double precision :: s2, hij
integer, external :: omp_get_thread_num
provide dav_det dav_ut shortcut_
provide dav_det dav_ut shortcut_
!useless calls not to provide in the parallel section
call i_h_j (dav_det(1,1,1),dav_det(1,1,dav_size),n_int,hij)
call get_s2(dav_det(1,1,1),dav_det(1,1,dav_size),n_int,s2)
!!!!!
do sh = blockb, blocke
!$OMP PARALLEL DO default(none) schedule(dynamic) &
!$OMP shared(vt, st, blockb, blocke, sh, shortcut_, version_, sorted_, sort_idx_, dav_det, dav_ut, N_int, N_states_diag) &
!$OMP private(exa, ni, ext, org_i, org_j, sorted_i, endi, hij, s2)
do sh2=1,sh
exa = 0
do ni=1,N_int
@ -57,25 +53,23 @@ subroutine davidson_process(blockb, blocke, vt, st)
if(ext <= 4) then
call i_h_j (dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,hij)
call get_s2(dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,s2)
!$OMP CRITICAL
! call daxpy(N_states_diag,hij,dav_ut(1,org_j),1,vt(1,org_i),1)
! call daxpy(N_states_diag,hij,dav_ut(1,org_i),1,vt(1,org_j),1)
! call daxpy(N_states_diag,s2, dav_ut(1,org_j),1,st(1,org_i),1)
! call daxpy(N_states_diag,s2, dav_ut(1,org_i),1,st(1,org_j),1)
do istate=1,N_states_diag
vt(istate,org_i) = vt(istate,org_i) + hij*dav_ut(istate,org_j)
st(istate,org_i) = st(istate,org_i) + s2 *dav_ut(istate,org_j)
vt(istate,org_j) = vt(istate,org_j) + hij*dav_ut(istate,org_i)
st(istate,org_j) = st(istate,org_j) + s2 *dav_ut(istate,org_i)
enddo
!$OMP END CRITICAL
endif
enddo
enddo
enddo
!$OMP END PARALLEL DO
enddo
do sh=blockb,min(blocke, shortcut_(0,2))
!$OMP PARALLEL DO default(none) schedule(dynamic) &
!$OMP shared(vt, st, blockb, blocke, sh, shortcut_, version_, sorted_, sort_idx_, dav_det, dav_ut, N_int, N_states_diag) &
!$OMP private(exa, ni, ext, org_i, org_j, sorted_i, endi, hij, s2)
do sh2=sh, shortcut_(0,2), shortcut_(0,1)
do i=shortcut_(sh2,2),shortcut_(sh2+1,2)-1
org_i = sort_idx_(i,2)
@ -88,20 +82,22 @@ subroutine davidson_process(blockb, blocke, vt, st)
if(ext == 4) then
call i_h_j (dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,hij)
call get_s2(dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,s2)
!$OMP CRITICAL
! call daxpy(N_states_diag,hij,dav_ut(1,org_j),1,vt(1,org_i),1)
! call daxpy(N_states_diag,hij,dav_ut(1,org_i),1,vt(1,org_j),1)
! call daxpy(N_states_diag,s2, dav_ut(1,org_j),1,st(1,org_i),1)
! call daxpy(N_states_diag,s2, dav_ut(1,org_i),1,st(1,org_j),1)
do istate=1,N_states_diag
vt (istate,org_i) = vt (istate,org_i) + hij*dav_ut(istate,org_j)
vt (istate,org_j) = vt (istate,org_j) + hij*dav_ut(istate,org_i)
st (istate,org_i) = st (istate,org_i) + s2*dav_ut(istate,org_j)
st (istate,org_j) = st (istate,org_j) + s2*dav_ut(istate,org_i)
enddo
!$OMP END CRITICAL
end if
end do
end do
enddo
!$OMP END PARALLEL DO
enddo
end subroutine
@ -273,8 +269,8 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
taskn += 1
task_id(taskn) = myTask
end if
if(myTask == 0 .or. taskn == size(task_id)) then
N = 0
do i=1, dav_size
@ -287,7 +283,7 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
enddo
end if
end do
do i = 1, taskn
call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i))
end do
@ -299,6 +295,7 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
taskn = 0
end if
end do
end subroutine
@ -453,7 +450,6 @@ subroutine davidson_run(zmq_to_qp_run_socket , v0, s0, LDA)
double precision , intent(inout) :: v0(LDA, N_states_diag)
double precision , intent(inout) :: s0(LDA, N_states_diag)
integer, external :: davidson_miniserver_run, davidson_slave_inproc_omp
call zmq_set_running(zmq_to_qp_run_socket)
zmq_collector = new_zmq_to_qp_run_socket()
@ -462,21 +458,26 @@ subroutine davidson_run(zmq_to_qp_run_socket , v0, s0, LDA)
PROVIDE nproc
i = pthread_create ( pthread_miniserver, davidson_miniserver_run )
i = pthread_create ( pthread_slave, davidson_slave_inproc_omp )
call davidson_collector(zmq_collector, zmq_socket_pull , v0, s0)
call end_zmq_to_qp_run_socket(zmq_collector)
call end_zmq_pull_socket(zmq_socket_pull)
call davidson_miniserver_end()
i = pthread_join(pthread_miniserver)
i = pthread_join(pthread_slave)
!$OMP PARALLEL NUM_THREADS(nproc+2) PRIVATE(i)
i = omp_get_thread_num()
if (i == 0 ) then
call davidson_collector(zmq_collector, zmq_socket_pull , v0, s0)
call end_zmq_to_qp_run_socket(zmq_collector)
call end_zmq_pull_socket(zmq_socket_pull)
call davidson_miniserver_end()
else if (i == 1 ) then
call davidson_miniserver_run ()
else
call davidson_slave_inproc(i)
endif
!$OMP END PARALLEL
call end_parallel_job(zmq_to_qp_run_socket, 'davidson')
end subroutine
integer function davidson_miniserver_run()
subroutine davidson_miniserver_run()
use f77_zmq
implicit none
integer(ZMQ_PTR) responder
@ -503,7 +504,6 @@ integer function davidson_miniserver_run()
enddo
rc = f77_zmq_close(responder)
davidson_miniserver_run = 0
end subroutine