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Accelerating PT2 again

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This commit is contained in:
Anthony Scemama 2022-03-08 23:30:13 +01:00
parent cef2ab8a91
commit 6b118362df
1 changed files with 35 additions and 22 deletions
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55
src/cipsi/run_pt2_slave.irp.f
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@ -31,11 +31,11 @@ subroutine run_pt2_slave(thread,iproc,energy)
double precision, intent(in) :: energy(N_states_diag) double precision, intent(in) :: energy(N_states_diag)
integer, intent(in) :: thread, iproc integer, intent(in) :: thread, iproc
! if (N_det > 100000 ) then if (N_det > 100000 ) then
! call run_pt2_slave_large(thread,iproc,energy) call run_pt2_slave_large(thread,iproc,energy)
! else else
call run_pt2_slave_small(thread,iproc,energy) call run_pt2_slave_small(thread,iproc,energy)
! endif endif
end end
subroutine run_pt2_slave_small(thread,iproc,energy) subroutine run_pt2_slave_small(thread,iproc,energy)
@ -116,10 +116,10 @@ subroutine run_pt2_slave_small(thread,iproc,energy)
do k=1,n_tasks do k=1,n_tasks
call pt2_alloc(pt2_data(k),N_states) call pt2_alloc(pt2_data(k),N_states)
b%cur = 0 b%cur = 0
double precision :: time2 ! double precision :: time2
call wall_time(time2) ! call wall_time(time2)
call select_connected(i_generator(k),energy,pt2_data(k),b,subset(k),pt2_F(i_generator(k))) call select_connected(i_generator(k),energy,pt2_data(k),b,subset(k),pt2_F(i_generator(k)))
call wall_time(time1) ! call wall_time(time1)
! print *, i_generator(1), time1-time2, n_tasks, pt2_F(i_generator(1)) ! print *, i_generator(1), time1-time2, n_tasks, pt2_F(i_generator(1))
enddo enddo
call wall_time(time1) call wall_time(time1)
@ -172,8 +172,8 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
integer :: rc, i integer :: rc, i
integer :: worker_id, ctask, ltask integer :: worker_id, ctask, ltask
character*(512) :: task character*(512), allocatable :: task(:)
integer :: task_id(1) integer, allocatable :: task_id(:)
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_to_qp_run_socket integer(ZMQ_PTR) :: zmq_to_qp_run_socket
@ -184,15 +184,16 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
type(selection_buffer) :: b type(selection_buffer) :: b
logical :: done, buffer_ready logical :: done, buffer_ready
type(pt2_type) :: pt2_data type(pt2_type), allocatable :: pt2_data(:)
integer :: n_tasks, k, N integer :: n_tasks, k, N
integer :: i_generator, subset integer, allocatable :: i_generator(:), subset(:)
integer :: bsize ! Size of selection buffers integer :: bsize ! Size of selection buffers
logical :: sending logical :: sending
PROVIDE global_selection_buffer global_selection_buffer_lock 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() zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
integer, external :: connect_to_taskserver integer, external :: connect_to_taskserver
@ -211,6 +212,9 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
done = .False. done = .False.
do while (.not.done) 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 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 if (get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task, n_tasks) == -1) then
exit exit
@ -221,11 +225,9 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
endif endif
if (n_tasks == 0) exit if (n_tasks == 0) exit
call sscanf_ddd(task, subset, i_generator, N) do k=1,n_tasks
if( pt2_F(i_generator) <= 0 .or. pt2_F(i_generator) > N_det ) then call sscanf_ddd(task(k), subset(k), i_generator(k), N)
print *, irp_here enddo
stop 'bug in selection'
endif
if (b%N == 0) then if (b%N == 0) then
! Only first time ! Only first time
bsize = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2) bsize = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2)
@ -235,9 +237,14 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
ASSERT (b%N == bsize) ASSERT (b%N == bsize)
endif endif
call pt2_alloc(pt2_data,N_states) double precision :: time0, time1
call wall_time(time0)
do k=1,n_tasks
call pt2_alloc(pt2_data(k),N_states)
b%cur = 0 b%cur = 0
call select_connected(i_generator,energy,pt2_data,b,subset,pt2_F(i_generator)) call select_connected(i_generator(k),energy,pt2_data(k),b,subset(k),pt2_F(i_generator(k)))
enddo
call wall_time(time1)
integer, external :: tasks_done_to_taskserver integer, external :: tasks_done_to_taskserver
if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then
@ -249,7 +256,7 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
call merge_selection_buffers(b,global_selection_buffer) call merge_selection_buffers(b,global_selection_buffer)
b%cur=0 b%cur=0
call omp_unset_lock(global_selection_buffer_lock) call omp_unset_lock(global_selection_buffer_lock)
if ( iproc == 1 .or. i_generator < 100 .or. done) then if ( iproc == 1 .or. i_generator(1) < 100 .or. done) then
call omp_set_lock(global_selection_buffer_lock) 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_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) call push_pt2_results_async_send(zmq_socket_push, (/i_generator/), (/pt2_data/), global_selection_buffer, (/task_id/), 1,sending)
@ -260,7 +267,13 @@ 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) call push_pt2_results_async_send(zmq_socket_push, (/i_generator/), (/pt2_data/), b, (/task_id/), 1,sending)
endif endif
call pt2_dealloc(pt2_data) 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)
end do end do
call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending) call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)