LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-25 05:43:47 +01:00
Code Issues Releases Wiki Activity

Fixed parallelization bugs

Browse Source
This commit is contained in:
Anthony Scemama 2018-06-08 01:11:30 +02:00
parent 2e326c33e3
commit c48623a5c9
5 changed files with 122 additions and 95 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

31
plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f
View File

@ -89,12 +89,12 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, error)
if (zmq_put_ivector(zmq_to_qp_run_socket,1,'pt2_stoch_istate',pt2_stoch_istate,1) == -1) then
stop 'Unable to put pt2_stoch_istate on ZMQ server'
endif
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_selectors',threshold_selectors,1) == -1) then
stop 'Unable to put threshold_selectors on ZMQ server'
endif
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) then
stop 'Unable to put threshold_generators on ZMQ server'
endif
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_selectors',threshold_selectors,1) == -1) then
stop 'Unable to put threshold_selectors on ZMQ server'
endif
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) then
stop 'Unable to put threshold_generators on ZMQ server'
endif
call create_selection_buffer(1, 1*2, b)
@ -139,7 +139,6 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, error)
endif
call omp_set_nested(.true.)
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(nproc+1) &
!$OMP PRIVATE(i)
i = omp_get_thread_num()
@ -150,7 +149,6 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, error)
call pt2_slave_inproc(i)
endif
!$OMP END PARALLEL
call omp_set_nested(.false.)
call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2')
call delete_selection_buffer(b)
@ -279,13 +277,7 @@ subroutine pt2_collector(zmq_socket_pull, E, b, tbc, comb, Ncomb, computed, pt2_
loop = .True.
pullLoop : do while (loop)
integer, external :: zmq_delete_tasks_async_send, zmq_delete_tasks_async_recv
integer, external :: zmq_delete_tasks
call pull_pt2_results(zmq_socket_pull, index, pt2_mwen, task_id, n_tasks)
if (zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n_tasks,more) == -1) then
stop 'Unable to send delete tasks'
endif
do i=1,n_tasks
pt2_detail(1:N_states, index(i)) += pt2_mwen(1:N_states,i)
parts_to_get(index(i)) -= 1
@ -298,13 +290,18 @@ subroutine pt2_collector(zmq_socket_pull, E, b, tbc, comb, Ncomb, computed, pt2_
if(parts_to_get(index(i)) == 0) actually_computed(index(i)) = .true.
enddo
call wall_time(time)
integer, external :: zmq_delete_tasks
if (zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n_tasks,more) == -1) then
cycle
endif
if (more == 0) then
loop = .False.
endif
if(time - timeLast > 4d0 .or. (.not.loop)) then
call wall_time(time)
if(time - timeLast > 5d0 .or. (.not.loop)) then
timeLast = time
do i=1, first_det_of_teeth(1)-1
if(.not.(actually_computed(i))) then

42
plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f
View File

@ -52,27 +52,23 @@ subroutine run_wf
do
if (mpi_master) then
print *, trim(zmq_state)
call wait_for_states(states,zmq_state,size(states))
if (zmq_state(1:64) == old_state(1:64)) then
call sleep(1)
cycle
else
old_state(1:64) = zmq_state(1:64)
endif
print *, trim(zmq_state)
endif
IRP_IF MPI
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
print *, irp_here, 'error in barrier'
endif
call MPI_BCAST (zmq_state, 128, MPI_CHARACTER, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
print *, irp_here, 'error in broadcast of zmq_state'
endif
IRP_ENDIF
if (zmq_state == old_state) then
cycle
else
old_state = zmq_state
endif
if(zmq_state(1:7) == 'Stopped') then
exit
endif
@ -110,6 +106,13 @@ subroutine run_wf
call run_selection_slave(0,i,energy)
!$OMP END PARALLEL
print *, 'Selection done'
IRP_IF MPI
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
print *, irp_here, 'error in barrier'
endif
IRP_ENDIF
print *, 'All selection done'
else if (zmq_state(1:8) == 'davidson') then
@ -130,6 +133,13 @@ subroutine run_wf
call davidson_slave_tcp(0)
call omp_set_nested(.False.)
print *, 'Davidson done'
IRP_IF MPI
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
print *, irp_here, 'error in barrier'
endif
IRP_ENDIF
print *, 'All Davidson done'
else if (zmq_state(1:3) == 'pt2') then
@ -168,11 +178,19 @@ subroutine run_wf
print *, 'PT2 done'
FREE state_average_weight
IRP_IF MPI
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
print *, irp_here, 'error in barrier'
endif
IRP_ENDIF
print *, 'All PT2 done'
endif
end do
IRP_IF MPI
call MPI_finalize(i)
call MPI_finalize(ierr)
IRP_ENDIF
end

11
src/Determinants/density_matrix.irp.f
View File

@ -376,9 +376,14 @@ BEGIN_PROVIDER [ double precision, l3_weight, (N_states) ]
enddo
l3_weight(i) = min(1.d0/l3_weight(i), 100.d0)
enddo
print *, 'L3 weights'
print *, '----------'
print *, l3_weight(1:N_states)
if (mpi_master) then
print *, ''
print *, 'L3 weights'
print *, '----------'
print *, ''
print *, l3_weight(1:N_states)
print *, ''
endif
END_PROVIDER

131
src/ZMQ/utils.irp.f
View File

@ -148,15 +148,15 @@ function new_zmq_to_qp_run_socket()
stop 'Unable to create zmq req socket'
endif
! rc = f77_zmq_setsockopt(new_zmq_to_qp_run_socket, ZMQ_SNDTIMEO, 300000, 4)
! if (rc /= 0) then
! stop 'Unable to set send timeout in new_zmq_to_qp_run_socket'
! endif
!
! rc = f77_zmq_setsockopt(new_zmq_to_qp_run_socket, ZMQ_RCVTIMEO, 300000, 4)
! if (rc /= 0) then
! stop 'Unable to set recv timeout in new_zmq_to_qp_run_socket'
! endif
rc = f77_zmq_setsockopt(new_zmq_to_qp_run_socket, ZMQ_SNDTIMEO, 300000, 4)
if (rc /= 0) then
stop 'Unable to set send timeout in new_zmq_to_qp_run_socket'
endif
rc = f77_zmq_setsockopt(new_zmq_to_qp_run_socket, ZMQ_RCVTIMEO, 300000, 4)
if (rc /= 0) then
stop 'Unable to set recv timeout in new_zmq_to_qp_run_socket'
endif
rc = f77_zmq_connect(new_zmq_to_qp_run_socket, trim(qp_run_address)//':'//trim(zmq_port(0)))
if (rc /= 0) then
@ -188,25 +188,11 @@ function new_zmq_pair_socket(bind)
endif
! rc = f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_SNDHWM, 2, 4)
! if (rc /= 0) then
! stop 'f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_SNDHWM, 2, 4)'
! endif
!
! rc = f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_RCVHWM, 2, 4)
! if (rc /= 0) then
! stop 'f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_RCVHWM, 2, 4)'
! endif
!
rc = f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_IMMEDIATE, 1, 4)
if (rc /= 0) then
stop 'f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_IMMEDIATE, 1, 4)'
endif
!
! rc = f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_LINGER, 600000, 4)
! if (rc /= 0) then
! stop 'f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_LINGER, 600000, 4)'
! endif
if (bind) then
rc = f77_zmq_bind(new_zmq_pair_socket,zmq_socket_pair_inproc_address)
@ -250,20 +236,20 @@ IRP_ENDIF
stop 'Unable to create zmq pull socket'
endif
! rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_LINGER,300000,4)
! if (rc /= 0) then
! stop 'Unable to set ZMQ_LINGER on pull socket'
! endif
rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_LINGER,300000,4)
if (rc /= 0) then
stop 'Unable to set ZMQ_LINGER on pull socket'
endif
! rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVBUF,100000000,4)
! if (rc /= 0) then
! stop 'Unable to set ZMQ_RCVBUF on pull socket'
! endif
! rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,5,4)
! if (rc /= 0) then
! stop 'Unable to set ZMQ_RCVHWM on pull socket'
! endif
rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,1,4)
if (rc /= 0) then
stop 'Unable to set ZMQ_RCVHWM on pull socket'
endif
integer :: icount
@ -332,15 +318,15 @@ IRP_ENDIF
stop 'Unable to create zmq push socket'
endif
! rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_LINGER,300000,4)
! if (rc /= 0) then
! stop 'Unable to set ZMQ_LINGER on push socket'
! endif
!
! rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_SNDHWM,1,4)
! if (rc /= 0) then
! stop 'Unable to set ZMQ_SNDHWM on push socket'
! endif
rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_LINGER,300000,4)
if (rc /= 0) then
stop 'Unable to set ZMQ_LINGER on push socket'
endif
rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_SNDHWM,1,4)
if (rc /= 0) then
stop 'Unable to set ZMQ_SNDHWM on push socket'
endif
! rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_SNDBUF,100000000,4)
! if (rc /= 0) then
@ -352,10 +338,10 @@ IRP_ENDIF
stop 'Unable to set ZMQ_IMMEDIATE on push socket'
endif
! rc = f77_zmq_setsockopt(new_zmq_push_socket, ZMQ_SNDTIMEO, 300000, 4)
! if (rc /= 0) then
! stop 'Unable to set send timout in new_zmq_push_socket'
! endif
rc = f77_zmq_setsockopt(new_zmq_push_socket, ZMQ_SNDTIMEO, 300000, 4)
if (rc /= 0) then
stop 'Unable to set send timout in new_zmq_push_socket'
endif
if (thread == 1) then
rc = f77_zmq_connect(new_zmq_push_socket, zmq_socket_push_inproc_address)
@ -488,10 +474,10 @@ subroutine end_zmq_push_socket(zmq_socket_push,thread)
integer :: rc
character*(8), external :: zmq_port
! rc = f77_zmq_setsockopt(zmq_socket_push,ZMQ_LINGER,300000,4)
! if (rc /= 0) then
! stop 'Unable to set ZMQ_LINGER on push socket'
! endif
rc = f77_zmq_setsockopt(zmq_socket_push,ZMQ_LINGER,300000,4)
if (rc /= 0) then
print *, 'warning: Unable to set ZMQ_LINGER on push socket'
endif
call omp_set_lock(zmq_lock)
rc = f77_zmq_close(zmq_socket_push)
@ -615,7 +601,7 @@ subroutine end_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,name_in)
stop 'Wrong end of job'
endif
do i=10,1,-1
do i=300,1,-1
rc = f77_zmq_send(zmq_to_qp_run_socket, 'end_job '//trim(zmq_state),8+len(trim(zmq_state)),0)
rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 512, 0)
if (trim(message(1:13)) == 'error waiting') then
@ -685,6 +671,14 @@ integer function connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
connect_to_taskserver = -1
return
endif
if (trim(state) /= zmq_state) then
integer, external :: disconnect_from_taskserver_state
if (disconnect_from_taskserver_state(zmq_to_qp_run_socket, worker_id, state) == -1) then
continue
endif
connect_to_taskserver = -1
return
endif
return
10 continue
@ -699,19 +693,32 @@ integer function disconnect_from_taskserver(zmq_to_qp_run_socket, worker_id)
END_DOC
integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
integer, intent(in) :: worker_id
integer, external :: disconnect_from_taskserver_state
disconnect_from_taskserver = disconnect_from_taskserver_state(zmq_to_qp_run_socket, worker_id, zmq_state(1:128))
end
integer function disconnect_from_taskserver_state(zmq_to_qp_run_socket, worker_id, state)
use f77_zmq
implicit none
BEGIN_DOC
! Disconnect from the task server
END_DOC
integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
integer, intent(in) :: worker_id
integer :: rc, sze
character*(512) :: message, reply, state
character*(512) :: message, reply
character*(128) :: state
disconnect_from_taskserver = 0
disconnect_from_taskserver_state = 0
write(message,*) 'disconnect '//trim(zmq_state), worker_id
write(message,*) 'disconnect '//trim(state), worker_id
sze = len(trim(message))
rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0)
if (rc /= sze) then
disconnect_from_taskserver = -1
disconnect_from_taskserver_state = -1
return
endif
@ -720,20 +727,20 @@ integer function disconnect_from_taskserver(zmq_to_qp_run_socket, worker_id)
read(message,*, end=10, err=10) reply, state
if ((trim(reply) == 'disconnect_reply').and.(trim(state) == trim(zmq_state))) then
disconnect_from_taskserver = -1
disconnect_from_taskserver_state = -1
return
endif
if (trim(message) == 'error Wrong state') then
disconnect_from_taskserver = -1
disconnect_from_taskserver_state = -1
return
else if (trim(message) == 'error No job is running') then
disconnect_from_taskserver = -1
disconnect_from_taskserver_state = -1
return
endif
return
10 continue
disconnect_from_taskserver = -1
disconnect_from_taskserver_state = -1
end
integer function add_task_to_taskserver(zmq_to_qp_run_socket,task)
@ -1019,10 +1026,10 @@ subroutine end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
character*(8), external :: zmq_port
integer :: rc
! rc = f77_zmq_setsockopt(zmq_to_qp_run_socket,ZMQ_LINGER,300000,4)
! if (rc /= 0) then
! stop 'Unable to set ZMQ_LINGER on zmq_to_qp_run_socket'
! endif
rc = f77_zmq_setsockopt(zmq_to_qp_run_socket,ZMQ_LINGER,300000,4)
if (rc /= 0) then
print *, 'warning: Unable to set ZMQ_LINGER on zmq_to_qp_run_socket'
endif
rc = f77_zmq_close(zmq_to_qp_run_socket)
if (rc /= 0) then