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https://github.com/QuantumPackage/qp2.git
synced 2024-09-12 10:48:31 +02:00
Fixed OpenMP bug in selection (slave_large)
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@ -318,10 +318,10 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
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print '(A)', '========== ======================= ===================== ===================== ==========='
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print '(A)', '========== ======================= ===================== ===================== ==========='
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do k=1,N_states
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do k=1,N_states
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pt2_overlap(pt2_stoch_istate,k) = pt2_data % overlap(k,pt2_stoch_istate)
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pt2_overlap(pt2_stoch_istate,k) = pt2_data % overlap(k,pt2_stoch_istate)
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enddo
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enddo
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SOFT_TOUCH pt2_overlap
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SOFT_TOUCH pt2_overlap
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enddo
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enddo
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FREE pt2_stoch_istate
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FREE pt2_stoch_istate
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@ -575,11 +575,11 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, pt2_data_
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endif
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endif
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do i=1,n_tasks
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do i=1,n_tasks
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if(index(i).gt.size(pt2_data_I,1).or.index(i).lt.1)then
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if(index(i).gt.size(pt2_data_I,1).or.index(i).lt.1)then
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print*,'PB !!!'
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print*,'PB !!!'
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print*,'If you see this, send a bug report with the following content'
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print*,'If you see this, send a bug report with the following content'
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print*,irp_here
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print*,irp_here
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print*,'i,index(i),size(pt2_data_I,1) = ',i,index(i),size(pt2_data_I,1)
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print*,'i,index(i),size(pt2_data_I,1) = ',i,index(i),size(pt2_data_I,1)
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stop -1
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stop -1
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endif
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endif
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call pt2_add(pt2_data_I(index(i)),1.d0,pt2_data_task(i))
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call pt2_add(pt2_data_I(index(i)),1.d0,pt2_data_task(i))
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f(index(i)) -= 1
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f(index(i)) -= 1
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@ -31,12 +31,11 @@ subroutine run_pt2_slave(thread,iproc,energy)
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double precision, intent(in) :: energy(N_states_diag)
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double precision, intent(in) :: energy(N_states_diag)
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integer, intent(in) :: thread, iproc
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integer, intent(in) :: thread, iproc
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call run_pt2_slave_large(thread,iproc,energy)
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if (N_det > 100000 ) then
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! if (N_det > nproc*(elec_alpha_num * (mo_num-elec_alpha_num))**2) then
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call run_pt2_slave_large(thread,iproc,energy)
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! call run_pt2_slave_large(thread,iproc,energy)
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else
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! else
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call run_pt2_slave_small(thread,iproc,energy)
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! call run_pt2_slave_small(thread,iproc,energy)
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endif
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! endif
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end
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end
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subroutine run_pt2_slave_small(thread,iproc,energy)
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subroutine run_pt2_slave_small(thread,iproc,energy)
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@ -67,7 +66,6 @@ subroutine run_pt2_slave_small(thread,iproc,energy)
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double precision, external :: memory_of_double, memory_of_int
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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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integer :: bsize ! Size of selection buffers
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! logical :: sending
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allocate(task_id(pt2_n_tasks_max), task(pt2_n_tasks_max))
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allocate(task_id(pt2_n_tasks_max), task(pt2_n_tasks_max))
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allocate(pt2_data(pt2_n_tasks_max), i_generator(pt2_n_tasks_max), subset(pt2_n_tasks_max))
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allocate(pt2_data(pt2_n_tasks_max), i_generator(pt2_n_tasks_max), subset(pt2_n_tasks_max))
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@ -85,7 +83,6 @@ subroutine run_pt2_slave_small(thread,iproc,energy)
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buffer_ready = .False.
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buffer_ready = .False.
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n_tasks = 1
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n_tasks = 1
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! sending = .False.
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done = .False.
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done = .False.
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do while (.not.done)
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do while (.not.done)
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@ -119,14 +116,13 @@ subroutine run_pt2_slave_small(thread,iproc,energy)
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do k=1,n_tasks
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do k=1,n_tasks
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call pt2_alloc(pt2_data(k),N_states)
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call pt2_alloc(pt2_data(k),N_states)
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b%cur = 0
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b%cur = 0
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!double precision :: time2
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double precision :: time2
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!call wall_time(time2)
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call wall_time(time2)
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call select_connected(i_generator(k),energy,pt2_data(k),b,subset(k),pt2_F(i_generator(k)))
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call select_connected(i_generator(k),energy,pt2_data(k),b,subset(k),pt2_F(i_generator(k)))
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!call wall_time(time1)
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call wall_time(time1)
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!print *, i_generator(1), time1-time2, n_tasks, pt2_F(i_generator(1))
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! print *, i_generator(1), time1-time2, n_tasks, pt2_F(i_generator(1))
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enddo
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enddo
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call wall_time(time1)
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call wall_time(time1)
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!print *, '-->', i_generator(1), time1-time0, n_tasks
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integer, external :: tasks_done_to_taskserver
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integer, external :: tasks_done_to_taskserver
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if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then
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if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then
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@ -164,6 +160,11 @@ end subroutine
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subroutine run_pt2_slave_large(thread,iproc,energy)
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subroutine run_pt2_slave_large(thread,iproc,energy)
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use selection_types
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use selection_types
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use f77_zmq
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use f77_zmq
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BEGIN_DOC
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! This subroutine can miss important determinants when the PT2 is completely
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! computed. It should be called only for large workloads where the PT2 is
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! interrupted before the end
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END_DOC
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implicit none
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implicit none
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double precision, intent(in) :: energy(N_states_diag)
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double precision, intent(in) :: energy(N_states_diag)
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@ -234,30 +235,28 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
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ASSERT (b%N == bsize)
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ASSERT (b%N == bsize)
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endif
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endif
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double precision :: time0, time1
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call wall_time(time0)
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call pt2_alloc(pt2_data,N_states)
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call pt2_alloc(pt2_data,N_states)
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b%cur = 0
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b%cur = 0
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call select_connected(i_generator,energy,pt2_data,b,subset,pt2_F(i_generator))
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call select_connected(i_generator,energy,pt2_data,b,subset,pt2_F(i_generator))
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call wall_time(time1)
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integer, external :: tasks_done_to_taskserver
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integer, external :: tasks_done_to_taskserver
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if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then
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if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then
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done = .true.
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done = .true.
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endif
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endif
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call sort_selection_buffer(b)
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call sort_selection_buffer(b)
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call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
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call omp_set_lock(global_selection_buffer_lock)
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call omp_set_lock(global_selection_buffer_lock)
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global_selection_buffer%mini = b%mini
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global_selection_buffer%mini = b%mini
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call merge_selection_buffers(b,global_selection_buffer)
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call merge_selection_buffers(b,global_selection_buffer)
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b%cur=0
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b%cur=0
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call omp_unset_lock(global_selection_buffer_lock)
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call omp_unset_lock(global_selection_buffer_lock)
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if ( iproc == 1 ) then
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if ( iproc == 1 .or. i_generator < 100 .or. done) then
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call omp_set_lock(global_selection_buffer_lock)
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call omp_set_lock(global_selection_buffer_lock)
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call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
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call push_pt2_results_async_send(zmq_socket_push, (/i_generator/), (/pt2_data/), global_selection_buffer, (/task_id/), 1,sending)
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call push_pt2_results_async_send(zmq_socket_push, (/i_generator/), (/pt2_data/), global_selection_buffer, (/task_id/), 1,sending)
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global_selection_buffer%cur = 0
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global_selection_buffer%cur = 0
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call omp_unset_lock(global_selection_buffer_lock)
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call omp_unset_lock(global_selection_buffer_lock)
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else
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else
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call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
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call push_pt2_results_async_send(zmq_socket_push, (/i_generator/), (/pt2_data/), b, (/task_id/), 1,sending)
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call push_pt2_results_async_send(zmq_socket_push, (/i_generator/), (/pt2_data/), b, (/task_id/), 1,sending)
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endif
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endif
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@ -87,8 +87,8 @@ subroutine merge_selection_buffers(b1, b2)
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double precision :: rss
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double precision :: rss
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double precision, external :: memory_of_double
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double precision, external :: memory_of_double
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sze = max(size(b1%val), size(b2%val))
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sze = max(size(b1%val), size(b2%val))
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rss = memory_of_double(sze) + 2*N_int*memory_of_double(sze)
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! rss = memory_of_double(sze) + 2*N_int*memory_of_double(sze)
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call check_mem(rss,irp_here)
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! call check_mem(rss,irp_here)
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allocate(val(sze), detmp(N_int, 2, sze))
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allocate(val(sze), detmp(N_int, 2, sze))
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i1=1
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i1=1
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i2=1
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i2=1
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@ -330,12 +330,12 @@ BEGIN_PROVIDER [ double precision, c0_weight, (N_states) ]
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c = maxval(psi_coef(:,i) * psi_coef(:,i))
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c = maxval(psi_coef(:,i) * psi_coef(:,i))
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c0_weight(i) = 1.d0/(c+1.d-20)
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c0_weight(i) = 1.d0/(c+1.d-20)
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enddo
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enddo
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c = 1.d0/minval(c0_weight(:))
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c = 1.d0/sum(c0_weight(:))
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do i=1,N_states
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do i=1,N_states
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c0_weight(i) = c0_weight(i) * c
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c0_weight(i) = c0_weight(i) * c
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enddo
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enddo
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else
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else
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c0_weight = 1.d0
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c0_weight(:) = 1.d0
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endif
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endif
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END_PROVIDER
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END_PROVIDER
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@ -352,7 +352,7 @@ BEGIN_PROVIDER [ double precision, state_average_weight, (N_states) ]
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if (weight_one_e_dm == 0) then
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if (weight_one_e_dm == 0) then
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state_average_weight(:) = c0_weight(:)
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state_average_weight(:) = c0_weight(:)
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else if (weight_one_e_dm == 1) then
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else if (weight_one_e_dm == 1) then
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state_average_weight(:) = 1./N_states
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state_average_weight(:) = 1.d0/N_states
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else
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else
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call ezfio_has_determinants_state_average_weight(exists)
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call ezfio_has_determinants_state_average_weight(exists)
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if (exists) then
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if (exists) then
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@ -84,7 +84,6 @@ BEGIN_PROVIDER [ integer, psi_det_size ]
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else
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else
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psi_det_size = 1
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psi_det_size = 1
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endif
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endif
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psi_det_size = max(psi_det_size,100000)
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call write_int(6,psi_det_size,'Dimension of the psi arrays')
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call write_int(6,psi_det_size,'Dimension of the psi arrays')
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endif
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endif
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IRP_IF MPI_DEBUG
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IRP_IF MPI_DEBUG
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