mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-21 19:13:29 +01:00
550 lines
15 KiB
Fortran
550 lines
15 KiB
Fortran
use omp_lib
|
|
use selection_types
|
|
use f77_zmq
|
|
BEGIN_PROVIDER [ integer(omp_lock_kind), global_selection_buffer_lock ]
|
|
use omp_lib
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Global buffer for the OpenMP selection
|
|
END_DOC
|
|
call omp_init_lock(global_selection_buffer_lock)
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ type(selection_buffer), global_selection_buffer ]
|
|
use omp_lib
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Global buffer for the OpenMP selection
|
|
END_DOC
|
|
call omp_set_lock(global_selection_buffer_lock)
|
|
call delete_selection_buffer(global_selection_buffer)
|
|
call create_selection_buffer(N_det_generators, 2*N_det_generators, &
|
|
global_selection_buffer)
|
|
call omp_unset_lock(global_selection_buffer_lock)
|
|
END_PROVIDER
|
|
|
|
|
|
subroutine run_pt2_slave(thread,iproc,energy)
|
|
use selection_types
|
|
use f77_zmq
|
|
implicit none
|
|
|
|
double precision, intent(in) :: energy(N_states_diag)
|
|
integer, intent(in) :: thread, iproc
|
|
if (N_det > 100000 ) then
|
|
call run_pt2_slave_large(thread,iproc,energy)
|
|
else
|
|
call run_pt2_slave_small(thread,iproc,energy)
|
|
endif
|
|
end
|
|
|
|
subroutine run_pt2_slave_small(thread,iproc,energy)
|
|
use selection_types
|
|
use f77_zmq
|
|
implicit none
|
|
|
|
double precision, intent(in) :: energy(N_states_diag)
|
|
integer, intent(in) :: thread, iproc
|
|
integer :: rc, i
|
|
|
|
integer :: worker_id, ctask, ltask
|
|
character*(512), allocatable :: task(:)
|
|
integer, allocatable :: task_id(:)
|
|
|
|
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
|
|
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
|
|
|
integer(ZMQ_PTR), external :: new_zmq_push_socket
|
|
integer(ZMQ_PTR) :: zmq_socket_push
|
|
|
|
type(selection_buffer) :: b
|
|
logical :: done, buffer_ready
|
|
|
|
type(pt2_type), allocatable :: pt2_data(:)
|
|
integer :: n_tasks, k, N
|
|
integer, allocatable :: i_generator(:), subset(:)
|
|
|
|
double precision, external :: memory_of_double, memory_of_int
|
|
integer :: bsize ! Size of selection buffers
|
|
|
|
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
|
|
if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
|
|
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
|
return
|
|
endif
|
|
|
|
zmq_socket_push = new_zmq_push_socket(thread)
|
|
|
|
b%N = 0
|
|
buffer_ready = .False.
|
|
n_tasks = 1
|
|
|
|
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
|
|
endif
|
|
done = task_id(n_tasks) == 0
|
|
if (done) then
|
|
n_tasks = n_tasks-1
|
|
endif
|
|
if (n_tasks == 0) exit
|
|
|
|
do k=1,n_tasks
|
|
call sscanf_ddd(task(k), subset(k), i_generator(k), N)
|
|
enddo
|
|
if (b%N == 0) then
|
|
! Only first time
|
|
bsize = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2)
|
|
call create_selection_buffer(bsize, bsize*2, b)
|
|
buffer_ready = .True.
|
|
else
|
|
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)
|
|
|
|
integer, external :: tasks_done_to_taskserver
|
|
if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then
|
|
done = .true.
|
|
endif
|
|
call sort_selection_buffer(b)
|
|
call push_pt2_results(zmq_socket_push, i_generator, pt2_data, b, task_id, n_tasks)
|
|
do k=1,n_tasks
|
|
call pt2_dealloc(pt2_data(k))
|
|
enddo
|
|
b%cur=0
|
|
|
|
! ! Try to adjust n_tasks around nproc/2 seconds per job
|
|
n_tasks = min(2*n_tasks,int( dble(n_tasks * nproc/2) / (time1 - time0 + 1.d0)))
|
|
n_tasks = min(n_tasks, pt2_n_tasks_max)
|
|
! n_tasks = 1
|
|
end do
|
|
|
|
integer, external :: disconnect_from_taskserver
|
|
do i=1,300
|
|
if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) /= -2) exit
|
|
call usleep(500)
|
|
print *, 'Retry disconnect...'
|
|
end do
|
|
|
|
call end_zmq_push_socket(zmq_socket_push,thread)
|
|
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
|
if (buffer_ready) then
|
|
call delete_selection_buffer(b)
|
|
endif
|
|
deallocate(pt2_data)
|
|
end subroutine
|
|
|
|
|
|
subroutine run_pt2_slave_large(thread,iproc,energy)
|
|
use selection_types
|
|
use f77_zmq
|
|
implicit none
|
|
|
|
double precision, intent(in) :: energy(N_states_diag)
|
|
integer, intent(in) :: thread, iproc
|
|
integer :: rc, i
|
|
|
|
integer :: worker_id, ctask, ltask
|
|
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
|
|
|
|
integer(ZMQ_PTR), external :: new_zmq_push_socket
|
|
integer(ZMQ_PTR) :: zmq_socket_push
|
|
|
|
type(selection_buffer) :: b
|
|
logical :: done, buffer_ready
|
|
|
|
type(pt2_type) :: pt2_data
|
|
integer :: n_tasks, k, N
|
|
integer :: i_generator, subset
|
|
|
|
integer :: bsize ! Size of selection buffers
|
|
logical :: sending
|
|
double precision :: time_shift
|
|
|
|
PROVIDE global_selection_buffer global_selection_buffer_lock
|
|
|
|
call random_number(time_shift)
|
|
time_shift = time_shift*15.d0
|
|
|
|
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
|
|
|
integer, external :: connect_to_taskserver
|
|
if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
|
|
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
|
return
|
|
endif
|
|
|
|
zmq_socket_push = new_zmq_push_socket(thread)
|
|
|
|
b%N = 0
|
|
buffer_ready = .False.
|
|
n_tasks = 1
|
|
|
|
sending = .False.
|
|
done = .False.
|
|
double precision :: time0, time1
|
|
call wall_time(time0)
|
|
time0 = time0+time_shift
|
|
do while (.not.done)
|
|
|
|
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
|
|
endif
|
|
done = task_id(1) == 0
|
|
if (done) then
|
|
n_tasks = n_tasks-1
|
|
endif
|
|
if (n_tasks == 0) exit
|
|
|
|
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)
|
|
call create_selection_buffer(bsize, bsize*2, b)
|
|
buffer_ready = .True.
|
|
else
|
|
ASSERT (b%N == bsize)
|
|
endif
|
|
|
|
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
|
|
done = .true.
|
|
endif
|
|
call sort_selection_buffer(b)
|
|
|
|
call wall_time(time1)
|
|
! if (time1-time0 > 15.d0) then
|
|
call omp_set_lock(global_selection_buffer_lock)
|
|
global_selection_buffer%mini = b%mini
|
|
call merge_selection_buffers(b,global_selection_buffer)
|
|
b%cur=0
|
|
call omp_unset_lock(global_selection_buffer_lock)
|
|
call wall_time(time0)
|
|
! endif
|
|
|
|
call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
|
|
if ( iproc == 1 .or. i_generator < 100 .or. done) then
|
|
call omp_set_lock(global_selection_buffer_lock)
|
|
call push_pt2_results_async_send(zmq_socket_push, (/i_generator/), (/pt2_data/), global_selection_buffer, (/task_id/), 1,sending)
|
|
global_selection_buffer%cur = 0
|
|
call omp_unset_lock(global_selection_buffer_lock)
|
|
else
|
|
call push_pt2_results_async_send(zmq_socket_push, (/i_generator/), (/pt2_data/), b, (/task_id/), 1,sending)
|
|
endif
|
|
|
|
call pt2_dealloc(pt2_data)
|
|
end do
|
|
call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
|
|
|
|
integer, external :: disconnect_from_taskserver
|
|
do i=1,300
|
|
if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) /= -2) exit
|
|
call sleep(1)
|
|
print *, 'Retry disconnect...'
|
|
end do
|
|
|
|
call end_zmq_push_socket(zmq_socket_push,thread)
|
|
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
|
if (buffer_ready) then
|
|
call delete_selection_buffer(b)
|
|
endif
|
|
FREE global_selection_buffer
|
|
end subroutine
|
|
|
|
|
|
subroutine push_pt2_results(zmq_socket_push, index, pt2_data, b, task_id, n_tasks)
|
|
use selection_types
|
|
use f77_zmq
|
|
implicit none
|
|
|
|
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
|
|
type(pt2_type), intent(in) :: pt2_data(n_tasks)
|
|
integer, intent(in) :: n_tasks, index(n_tasks), task_id(n_tasks)
|
|
type(selection_buffer), intent(inout) :: b
|
|
|
|
logical :: sending
|
|
sending = .False.
|
|
call push_pt2_results_async_send(zmq_socket_push, index, pt2_data, b, task_id, n_tasks, sending)
|
|
call push_pt2_results_async_recv(zmq_socket_push, b%mini, sending)
|
|
end subroutine
|
|
|
|
|
|
subroutine push_pt2_results_async_send(zmq_socket_push, index, pt2_data, b, task_id, n_tasks, sending)
|
|
use selection_types
|
|
use f77_zmq
|
|
implicit none
|
|
|
|
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
|
|
type(pt2_type), intent(in) :: pt2_data(n_tasks)
|
|
integer, intent(in) :: n_tasks, index(n_tasks), task_id(n_tasks)
|
|
type(selection_buffer), intent(inout) :: b
|
|
logical, intent(inout) :: sending
|
|
integer :: rc, i
|
|
integer*8 :: rc8
|
|
double precision, allocatable :: pt2_serialized(:,:)
|
|
|
|
if (sending) then
|
|
print *, irp_here, ': sending is true'
|
|
stop -1
|
|
endif
|
|
sending = .True.
|
|
|
|
rc = f77_zmq_send( zmq_socket_push, n_tasks, 4, ZMQ_SNDMORE)
|
|
if (rc == -1) then
|
|
print *, irp_here, ': error sending result'
|
|
stop 1
|
|
return
|
|
else if(rc /= 4) then
|
|
stop 'push'
|
|
endif
|
|
|
|
|
|
rc = f77_zmq_send( zmq_socket_push, index, 4*n_tasks, ZMQ_SNDMORE)
|
|
if (rc == -1) then
|
|
print *, irp_here, ': error sending result'
|
|
stop 2
|
|
return
|
|
else if(rc /= 4*n_tasks) then
|
|
stop 'push'
|
|
endif
|
|
|
|
|
|
allocate(pt2_serialized (pt2_type_size(N_states),n_tasks) )
|
|
do i=1,n_tasks
|
|
call pt2_serialize(pt2_data(i),N_states,pt2_serialized(1,i))
|
|
enddo
|
|
|
|
rc = f77_zmq_send( zmq_socket_push, pt2_serialized, size(pt2_serialized)*8, ZMQ_SNDMORE)
|
|
deallocate(pt2_serialized)
|
|
if (rc == -1) then
|
|
print *, irp_here, ': error sending result'
|
|
stop 3
|
|
return
|
|
else if(rc /= size(pt2_serialized)*8) then
|
|
stop 'push'
|
|
endif
|
|
|
|
|
|
rc = f77_zmq_send( zmq_socket_push, task_id, n_tasks*4, ZMQ_SNDMORE)
|
|
if (rc == -1) then
|
|
print *, irp_here, ': error sending result'
|
|
stop 6
|
|
return
|
|
else if(rc /= 4*n_tasks) then
|
|
stop 'push'
|
|
endif
|
|
|
|
|
|
if (b%cur == 0) then
|
|
|
|
rc = f77_zmq_send( zmq_socket_push, b%cur, 4, 0)
|
|
if (rc == -1) then
|
|
print *, irp_here, ': error sending result'
|
|
stop 7
|
|
return
|
|
else if(rc /= 4) then
|
|
stop 'push'
|
|
endif
|
|
|
|
else
|
|
|
|
rc = f77_zmq_send( zmq_socket_push, b%cur, 4, ZMQ_SNDMORE)
|
|
if (rc == -1) then
|
|
print *, irp_here, ': error sending result'
|
|
stop 7
|
|
return
|
|
else if(rc /= 4) then
|
|
stop 'push'
|
|
endif
|
|
|
|
|
|
rc8 = f77_zmq_send8( zmq_socket_push, b%val, 8_8*int(b%cur,8), ZMQ_SNDMORE)
|
|
if (rc8 == -1_8) then
|
|
print *, irp_here, ': error sending result'
|
|
stop 8
|
|
return
|
|
else if(rc8 /= 8_8*int(b%cur,8)) then
|
|
stop 'push'
|
|
endif
|
|
|
|
|
|
rc8 = f77_zmq_send8( zmq_socket_push, b%det, int(bit_kind*N_int*2,8)*int(b%cur,8), 0)
|
|
if (rc8 == -1_8) then
|
|
print *, irp_here, ': error sending result'
|
|
stop 9
|
|
return
|
|
else if(rc8 /= int(N_int*2*8,8)*int(b%cur,8)) then
|
|
stop 'push'
|
|
endif
|
|
|
|
endif
|
|
|
|
end subroutine
|
|
|
|
subroutine push_pt2_results_async_recv(zmq_socket_push,mini,sending)
|
|
use selection_types
|
|
use f77_zmq
|
|
implicit none
|
|
|
|
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
|
|
double precision, intent(out) :: mini
|
|
logical, intent(inout) :: sending
|
|
integer :: rc
|
|
|
|
if (.not.sending) return
|
|
|
|
! Activate is zmq_socket_push is a REQ
|
|
IRP_IF ZMQ_PUSH
|
|
IRP_ELSE
|
|
character*(2) :: ok
|
|
rc = f77_zmq_recv( zmq_socket_push, ok, 2, 0)
|
|
if (rc == -1) then
|
|
print *, irp_here, ': error sending result'
|
|
stop 10
|
|
return
|
|
else if ((rc /= 2).and.(ok(1:2) /= 'ok')) then
|
|
print *, irp_here//': error in receiving ok'
|
|
stop -1
|
|
endif
|
|
rc = f77_zmq_recv( zmq_socket_push, mini, 8, 0)
|
|
if (rc == -1) then
|
|
print *, irp_here, ': error sending result'
|
|
stop 11
|
|
return
|
|
else if (rc /= 8) then
|
|
print *, irp_here//': error in receiving mini'
|
|
stop 12
|
|
endif
|
|
IRP_ENDIF
|
|
sending = .False.
|
|
end subroutine
|
|
|
|
|
|
|
|
subroutine pull_pt2_results(zmq_socket_pull, index, pt2_data, task_id, n_tasks, b)
|
|
use selection_types
|
|
use f77_zmq
|
|
implicit none
|
|
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
|
type(pt2_type), intent(inout) :: pt2_data(*)
|
|
type(selection_buffer), intent(inout) :: b
|
|
integer, intent(out) :: index(*)
|
|
integer, intent(out) :: n_tasks, task_id(*)
|
|
integer :: rc, rn, i
|
|
integer*8 :: rc8
|
|
double precision, allocatable :: pt2_serialized(:,:)
|
|
|
|
rc = f77_zmq_recv( zmq_socket_pull, n_tasks, 4, 0)
|
|
if (rc == -1) then
|
|
n_tasks = 1
|
|
task_id(1) = 0
|
|
else if(rc /= 4) then
|
|
stop 'pull'
|
|
endif
|
|
|
|
rc = f77_zmq_recv( zmq_socket_pull, index, 4*n_tasks, 0)
|
|
if (rc == -1) then
|
|
n_tasks = 1
|
|
task_id(1) = 0
|
|
else if(rc /= 4*n_tasks) then
|
|
stop 'pull'
|
|
endif
|
|
|
|
allocate(pt2_serialized (pt2_type_size(N_states),n_tasks) )
|
|
rc = f77_zmq_recv( zmq_socket_pull, pt2_serialized, 8*size(pt2_serialized)*n_tasks, 0)
|
|
if (rc == -1) then
|
|
n_tasks = 1
|
|
task_id(1) = 0
|
|
else if(rc /= 8*size(pt2_serialized)) then
|
|
stop 'pull'
|
|
endif
|
|
|
|
do i=1,n_tasks
|
|
call pt2_deserialize(pt2_data(i),N_states,pt2_serialized(1,i))
|
|
enddo
|
|
deallocate(pt2_serialized)
|
|
|
|
rc = f77_zmq_recv( zmq_socket_pull, task_id, n_tasks*4, 0)
|
|
if (rc == -1) then
|
|
n_tasks = 1
|
|
task_id(1) = 0
|
|
else if(rc /= 4*n_tasks) then
|
|
stop 'pull'
|
|
endif
|
|
|
|
rc = f77_zmq_recv( zmq_socket_pull, b%cur, 4, 0)
|
|
if (rc == -1) then
|
|
n_tasks = 1
|
|
task_id(1) = 0
|
|
else if(rc /= 4) then
|
|
stop 'pull'
|
|
endif
|
|
|
|
if (b%cur > 0) then
|
|
|
|
rc8 = f77_zmq_recv8( zmq_socket_pull, b%val, 8_8*int(b%cur,8), 0)
|
|
if (rc8 == -1_8) then
|
|
n_tasks = 1
|
|
task_id(1) = 0
|
|
else if(rc8 /= 8_8*int(b%cur,8)) then
|
|
stop 'pull'
|
|
endif
|
|
|
|
rc8 = f77_zmq_recv8( zmq_socket_pull, b%det, int(bit_kind*N_int*2,8)*int(b%cur,8), 0)
|
|
if (rc8 == -1_8) then
|
|
n_tasks = 1
|
|
task_id(1) = 0
|
|
else if(rc8 /= int(N_int*2*8,8)*int(b%cur,8)) then
|
|
stop 'pull'
|
|
endif
|
|
|
|
endif
|
|
|
|
! Activate is zmq_socket_pull is a REP
|
|
IRP_IF ZMQ_PUSH
|
|
IRP_ELSE
|
|
rc = f77_zmq_send( zmq_socket_pull, 'ok', 2, ZMQ_SNDMORE)
|
|
if (rc == -1) then
|
|
n_tasks = 1
|
|
task_id(1) = 0
|
|
else if (rc /= 2) then
|
|
print *, irp_here//': error in sending ok'
|
|
stop -1
|
|
endif
|
|
rc = f77_zmq_send( zmq_socket_pull, b%mini, 8, 0)
|
|
IRP_ENDIF
|
|
|
|
end subroutine
|
|
|