From 0c8f5e5f0b8537a3aa01e692ba21cbbd07509a42 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 8 Mar 2022 23:43:29 +0100 Subject: [PATCH] Accelerating PT2 again --- src/cipsi/run_pt2_slave.irp.f | 43 ++++++++++++----------------------- 1 file changed, 15 insertions(+), 28 deletions(-) diff --git a/src/cipsi/run_pt2_slave.irp.f b/src/cipsi/run_pt2_slave.irp.f index f9171a42..083865f3 100644 --- a/src/cipsi/run_pt2_slave.irp.f +++ b/src/cipsi/run_pt2_slave.irp.f @@ -172,8 +172,8 @@ subroutine run_pt2_slave_large(thread,iproc,energy) integer :: rc, i integer :: worker_id, ctask, ltask - character*(512), allocatable :: task(:) - integer, allocatable :: task_id(:) + character*(512) :: task + integer :: task_id(1) integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket integer(ZMQ_PTR) :: zmq_to_qp_run_socket @@ -184,16 +184,15 @@ subroutine run_pt2_slave_large(thread,iproc,energy) type(selection_buffer) :: b logical :: done, buffer_ready - type(pt2_type), allocatable :: pt2_data(:) + type(pt2_type) :: pt2_data integer :: n_tasks, k, N - integer, allocatable :: i_generator(:), subset(:) + integer :: i_generator, subset + integer :: bsize ! Size of selection buffers logical :: sending PROVIDE global_selection_buffer global_selection_buffer_lock - allocate(task_id(pt2_n_tasks_max), task(pt2_n_tasks_max)) - allocate(pt2_data(pt2_n_tasks_max), i_generator(pt2_n_tasks_max), subset(pt2_n_tasks_max)) zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() integer, external :: connect_to_taskserver @@ -212,9 +211,6 @@ subroutine run_pt2_slave_large(thread,iproc,energy) done = .False. do while (.not.done) - n_tasks = max(1,n_tasks) - n_tasks = min(pt2_n_tasks_max,n_tasks) - integer, external :: get_tasks_from_taskserver if (get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task, n_tasks) == -1) then exit @@ -225,9 +221,11 @@ subroutine run_pt2_slave_large(thread,iproc,energy) endif if (n_tasks == 0) exit - do k=1,n_tasks - call sscanf_ddd(task(k), subset(k), i_generator(k), N) - enddo + call sscanf_ddd(task, subset, i_generator, N) + if( pt2_F(i_generator) <= 0 .or. pt2_F(i_generator) > N_det ) then + print *, irp_here + stop 'bug in selection' + endif if (b%N == 0) then ! Only first time bsize = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2) @@ -237,14 +235,9 @@ subroutine run_pt2_slave_large(thread,iproc,energy) ASSERT (b%N == bsize) endif - double precision :: time0, time1 - call wall_time(time0) - do k=1,n_tasks - call pt2_alloc(pt2_data(k),N_states) - b%cur = 0 - call select_connected(i_generator(k),energy,pt2_data(k),b,subset(k),pt2_F(i_generator(k))) - enddo - call wall_time(time1) + call pt2_alloc(pt2_data,N_states) + b%cur = 0 + call select_connected(i_generator,energy,pt2_data,b,subset,pt2_F(i_generator)) integer, external :: tasks_done_to_taskserver if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then @@ -256,7 +249,7 @@ subroutine run_pt2_slave_large(thread,iproc,energy) call merge_selection_buffers(b,global_selection_buffer) b%cur=0 call omp_unset_lock(global_selection_buffer_lock) - if ( iproc == 1 .or. i_generator(1) < 100 .or. done) then + if ( iproc == 1 .or. i_generator < 100 .or. done) then call omp_set_lock(global_selection_buffer_lock) call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending) call push_pt2_results_async_send(zmq_socket_push, (/i_generator/), (/pt2_data/), global_selection_buffer, (/task_id/), 1,sending) @@ -267,13 +260,7 @@ subroutine run_pt2_slave_large(thread,iproc,energy) call push_pt2_results_async_send(zmq_socket_push, (/i_generator/), (/pt2_data/), b, (/task_id/), 1,sending) endif - do k=1,n_tasks - call pt2_dealloc(pt2_data(k)) - enddo - b%cur=0 -! ! Try to adjust n_tasks at least 5 seconds per task - n_tasks = min(2*n_tasks,int( dble(5*n_tasks) / (time1 - time0 + 1.d0))) - n_tasks = min(n_tasks, pt2_n_tasks_max) + call pt2_dealloc(pt2_data) end do call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)