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Improved openmp in selection
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@ -515,6 +515,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, varianc
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end do
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do i=1, b2%cur
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call add_to_selection_buffer(b, b2%det(1,1,i), b2%val(i))
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! We assume the pulled buffer is sorted
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if (b2%val(i) > b%mini) exit
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end do
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!print *, 'done pulling'
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@ -1,4 +1,3 @@
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subroutine run_pt2_slave(thread,iproc,energy)
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use f77_zmq
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use selection_types
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@ -18,8 +17,9 @@ subroutine run_pt2_slave(thread,iproc,energy)
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integer(ZMQ_PTR), external :: new_zmq_push_socket
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integer(ZMQ_PTR) :: zmq_socket_push
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double precision, save :: mini_omp_shared ! Max value of b%mini, shared among omp tasks via save
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type(selection_buffer) :: b
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! type(selection_buffer) :: b2
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logical :: done, buffer_ready
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double precision,allocatable :: pt2(:,:), variance(:,:), norm(:,:)
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@ -30,6 +30,9 @@ subroutine run_pt2_slave(thread,iproc,energy)
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double precision, external :: memory_of_double, memory_of_int
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integer :: bsize ! Size of selection buffers
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!$OMP CRITICAL
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mini_omp_shared = 0.d0
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!$OMP END CRITICAL
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rss = memory_of_int(pt2_n_tasks_max)*67.d0
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rss += memory_of_double(pt2_n_tasks_max)*(N_states*3)
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call check_mem(rss,irp_here)
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@ -77,7 +80,6 @@ subroutine run_pt2_slave(thread,iproc,energy)
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! Only first time
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bsize = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2)
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call create_selection_buffer(bsize, bsize*2, b)
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! call create_selection_buffer(N, N*2, b2)
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buffer_ready = .True.
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else
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ASSERT (N == b%N)
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@ -90,6 +92,7 @@ subroutine run_pt2_slave(thread,iproc,energy)
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variance(:,k) = 0.d0
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norm(:,k) = 0.d0
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b%cur = 0
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b%mini = mini_omp_shared
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!double precision :: time2
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!call wall_time(time2)
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call select_connected(i_generator(k),energy,pt2(1,k),variance(1,k),norm(1,k),b,subset(k),pt2_F(i_generator(k)))
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@ -104,9 +107,10 @@ subroutine run_pt2_slave(thread,iproc,energy)
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done = .true.
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endif
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call sort_selection_buffer(b)
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! call merge_selection_buffers(b,b2)
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call push_pt2_results(zmq_socket_push, i_generator, pt2, variance, norm, b, task_id, n_tasks)
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! b%mini = b2%mini
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!$OMP CRITICAL
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mini_omp_shared = min(b%mini,mini_omp_shared) ! For sharing with other threads
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!$OMP END CRITICAL
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b%cur=0
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! Try to adjust n_tasks around nproc/8 seconds per job
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@ -124,7 +128,6 @@ subroutine run_pt2_slave(thread,iproc,energy)
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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if (buffer_ready) then
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call delete_selection_buffer(b)
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! call delete_selection_buffer(b2)
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endif
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end subroutine
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