LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-30 10:18:07 +01:00
Code Releases Activity

Improved openmp in selection

Browse Source
This commit is contained in:
Anthony Scemama 2019-01-31 11:57:46 +01:00
parent 9b0d38fb7b
commit 3cf722374b
2 changed files with 10 additions and 6 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

1
src/cipsi/pt2_stoch_routines.irp.f
View File

@ -515,6 +515,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, varianc
end do
do i=1, b2%cur
call add_to_selection_buffer(b, b2%det(1,1,i), b2%val(i))
! We assume the pulled buffer is sorted
if (b2%val(i) > b%mini) exit
end do
!print *, 'done pulling'

15
src/cipsi/run_pt2_slave.irp.f
View File

@ -1,4 +1,3 @@
subroutine run_pt2_slave(thread,iproc,energy)
use f77_zmq
use selection_types
@ -18,8 +17,9 @@ subroutine run_pt2_slave(thread,iproc,energy)
integer(ZMQ_PTR), external :: new_zmq_push_socket
integer(ZMQ_PTR) :: zmq_socket_push
double precision, save :: mini_omp_shared ! Max value of b%mini, shared among omp tasks via save
type(selection_buffer) :: b
! type(selection_buffer) :: b2
logical :: done, buffer_ready
double precision,allocatable :: pt2(:,:), variance(:,:), norm(:,:)
@ -30,6 +30,9 @@ subroutine run_pt2_slave(thread,iproc,energy)
double precision, external :: memory_of_double, memory_of_int
integer :: bsize ! Size of selection buffers
!$OMP CRITICAL
mini_omp_shared = 0.d0
!$OMP END CRITICAL
rss = memory_of_int(pt2_n_tasks_max)*67.d0
rss += memory_of_double(pt2_n_tasks_max)*(N_states*3)
call check_mem(rss,irp_here)
@ -77,7 +80,6 @@ subroutine run_pt2_slave(thread,iproc,energy)
! Only first time
bsize = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2)
call create_selection_buffer(bsize, bsize*2, b)
! call create_selection_buffer(N, N*2, b2)
buffer_ready = .True.
else
ASSERT (N == b%N)
@ -90,6 +92,7 @@ subroutine run_pt2_slave(thread,iproc,energy)
variance(:,k) = 0.d0
norm(:,k) = 0.d0
b%cur = 0
b%mini = mini_omp_shared
!double precision :: time2
!call wall_time(time2)
call select_connected(i_generator(k),energy,pt2(1,k),variance(1,k),norm(1,k),b,subset(k),pt2_F(i_generator(k)))
@ -104,9 +107,10 @@ subroutine run_pt2_slave(thread,iproc,energy)
done = .true.
endif
call sort_selection_buffer(b)
! call merge_selection_buffers(b,b2)
call push_pt2_results(zmq_socket_push, i_generator, pt2, variance, norm, b, task_id, n_tasks)
! b%mini = b2%mini
!$OMP CRITICAL
mini_omp_shared = min(b%mini,mini_omp_shared) ! For sharing with other threads
!$OMP END CRITICAL
b%cur=0
! Try to adjust n_tasks around nproc/8 seconds per job
@ -124,7 +128,6 @@ subroutine run_pt2_slave(thread,iproc,energy)
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
if (buffer_ready) then
call delete_selection_buffer(b)
! call delete_selection_buffer(b2)
endif
end subroutine