mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-10-04 23:25:57 +02:00
349 lines
11 KiB
Fortran
349 lines
11 KiB
Fortran
subroutine run_slave_cipsi
|
|
|
|
BEGIN_DOC
|
|
! Helper program for distributed parallelism
|
|
END_DOC
|
|
|
|
implicit none
|
|
|
|
call omp_set_max_active_levels(1)
|
|
distributed_davidson = .False.
|
|
read_wf = .False.
|
|
SOFT_TOUCH read_wf distributed_davidson
|
|
call provide_everything
|
|
call switch_qp_run_to_master
|
|
call run_slave_main
|
|
end
|
|
|
|
subroutine provide_everything
|
|
PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context N_states_diag
|
|
|
|
PROVIDE pt2_e0_denominator mo_num N_int ci_energy mpi_master zmq_state zmq_context
|
|
PROVIDE psi_det psi_coef threshold_generators state_average_weight
|
|
PROVIDE N_det_selectors pt2_stoch_istate N_det selection_weight pseudo_sym
|
|
end
|
|
|
|
|
|
subroutine run_slave_main
|
|
|
|
use f77_zmq
|
|
|
|
implicit none
|
|
IRP_IF MPI
|
|
include 'mpif.h'
|
|
IRP_ENDIF
|
|
|
|
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
|
|
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
|
double precision :: energy(N_states)
|
|
character*(64) :: states(10)
|
|
character*(64) :: old_state
|
|
integer :: rc, i, ierr
|
|
double precision :: t0, t1
|
|
|
|
integer, external :: zmq_get_dvector, zmq_get_N_det_generators
|
|
integer, external :: zmq_get8_dvector
|
|
integer, external :: zmq_get_ivector
|
|
integer, external :: zmq_get_psi, zmq_get_N_det_selectors, zmq_get_psi_bilinear
|
|
integer, external :: zmq_get_psi_notouch
|
|
integer, external :: zmq_get_N_states_diag
|
|
|
|
zmq_context = f77_zmq_ctx_new ()
|
|
states(1) = 'selection'
|
|
states(2) = 'davidson'
|
|
states(3) = 'pt2'
|
|
old_state = 'Waiting'
|
|
|
|
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
|
|
|
PROVIDE psi_det psi_coef threshold_generators state_average_weight mpi_master
|
|
PROVIDE zmq_state N_det_selectors pt2_stoch_istate N_det pt2_e0_denominator
|
|
PROVIDE N_det_generators N_states N_states_diag pt2_e0_denominator mpi_rank
|
|
|
|
IRP_IF MPI
|
|
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
|
IRP_ENDIF
|
|
do
|
|
|
|
if (mpi_master) then
|
|
call wait_for_states(states,zmq_state,size(states))
|
|
if (zmq_state(1:64) == old_state(1:64)) then
|
|
call usleep(200)
|
|
cycle
|
|
else
|
|
old_state(1:64) = zmq_state(1:64)
|
|
endif
|
|
print *, trim(zmq_state)
|
|
endif
|
|
|
|
IRP_IF MPI_DEBUG
|
|
print *, irp_here, mpi_rank
|
|
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
|
IRP_ENDIF
|
|
IRP_IF MPI
|
|
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(1:7) == 'Stopped') then
|
|
exit
|
|
endif
|
|
|
|
|
|
if (zmq_state(1:9) == 'selection') then
|
|
|
|
! Selection
|
|
! ---------
|
|
|
|
call wall_time(t0)
|
|
IRP_IF MPI_DEBUG
|
|
call mpi_print('zmq_get_psi')
|
|
IRP_ENDIF
|
|
if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle
|
|
IRP_IF MPI_DEBUG
|
|
call mpi_print('zmq_get_dvector threshold_generators')
|
|
IRP_ENDIF
|
|
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'threshold_generators',(/threshold_generators/),1) == -1) cycle
|
|
IRP_IF MPI_DEBUG
|
|
call mpi_print('zmq_get_dvector energy')
|
|
IRP_ENDIF
|
|
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states) == -1) cycle
|
|
IRP_IF MPI_DEBUG
|
|
call mpi_print('zmq_get_N_det_generators')
|
|
IRP_ENDIF
|
|
if (zmq_get_N_det_generators (zmq_to_qp_run_socket, 1) == -1) cycle
|
|
IRP_IF MPI_DEBUG
|
|
call mpi_print('zmq_get_N_det_selectors')
|
|
IRP_ENDIF
|
|
if (zmq_get_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) cycle
|
|
IRP_IF MPI_DEBUG
|
|
call mpi_print('zmq_get_dvector state_average_weight')
|
|
IRP_ENDIF
|
|
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) cycle
|
|
IRP_IF MPI_DEBUG
|
|
call mpi_print('zmq_get_dvector selection_weight')
|
|
IRP_ENDIF
|
|
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) cycle
|
|
pt2_e0_denominator(1:N_states) = energy(1:N_states)
|
|
TOUCH pt2_e0_denominator state_average_weight threshold_generators selection_weight psi_det psi_coef
|
|
|
|
if (mpi_master) then
|
|
print *, 'N_det', N_det
|
|
print *, 'N_det_generators', N_det_generators
|
|
print *, 'N_det_selectors', N_det_selectors
|
|
print *, 'pt2_e0_denominator', pt2_e0_denominator
|
|
print *, 'pt2_stoch_istate', pt2_stoch_istate
|
|
print *, 'state_average_weight', state_average_weight
|
|
print *, 'selection_weight', selection_weight
|
|
endif
|
|
call wall_time(t1)
|
|
call write_double(6,(t1-t0),'Broadcast time')
|
|
|
|
IRP_IF MPI_DEBUG
|
|
call mpi_print('Entering OpenMP section')
|
|
IRP_ENDIF
|
|
!$OMP PARALLEL PRIVATE(i)
|
|
i = omp_get_thread_num()
|
|
call run_selection_slave(0,i,energy)
|
|
!$OMP END PARALLEL
|
|
print *, mpi_rank, ': 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
|
|
call mpi_print('----------')
|
|
|
|
else if (zmq_state(1:8) == 'davidson') then
|
|
|
|
! Davidson
|
|
! --------
|
|
|
|
call wall_time(t0)
|
|
IRP_IF MPI_DEBUG
|
|
call mpi_print('zmq_get_N_states_diag')
|
|
IRP_ENDIF
|
|
if (zmq_get_N_states_diag(zmq_to_qp_run_socket,1) == -1) cycle
|
|
IRP_IF MPI_DEBUG
|
|
call mpi_print('zmq_get_psi')
|
|
IRP_ENDIF
|
|
if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle
|
|
|
|
call wall_time(t1)
|
|
call write_double(6,(t1-t0),'Broadcast time')
|
|
|
|
!---
|
|
call omp_set_max_active_levels(8)
|
|
call davidson_slave_tcp(0)
|
|
call omp_set_max_active_levels(1)
|
|
print *, mpi_rank, ': 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
|
|
call mpi_print('----------')
|
|
|
|
else if (zmq_state(1:3) == 'pt2') then
|
|
|
|
! PT2
|
|
! ---
|
|
|
|
IRP_IF MPI
|
|
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
|
if (ierr /= MPI_SUCCESS) then
|
|
print *, irp_here, 'error in barrier'
|
|
endif
|
|
IRP_ENDIF
|
|
call wall_time(t0)
|
|
IRP_IF MPI_DEBUG
|
|
call mpi_print('zmq_get_psi')
|
|
IRP_ENDIF
|
|
if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle
|
|
IRP_IF MPI_DEBUG
|
|
call mpi_print('zmq_get_N_det_generators')
|
|
IRP_ENDIF
|
|
if (zmq_get_N_det_generators (zmq_to_qp_run_socket, 1) == -1) cycle
|
|
IRP_IF MPI_DEBUG
|
|
call mpi_print('zmq_get_N_det_selectors')
|
|
IRP_ENDIF
|
|
if (zmq_get_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) cycle
|
|
IRP_IF MPI_DEBUG
|
|
call mpi_print('zmq_get_dvector threshold_generators')
|
|
IRP_ENDIF
|
|
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'threshold_generators',(/threshold_generators/),1) == -1) cycle
|
|
IRP_IF MPI_DEBUG
|
|
call mpi_print('zmq_get_dvector energy')
|
|
IRP_ENDIF
|
|
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states) == -1) cycle
|
|
IRP_IF MPI_DEBUG
|
|
call mpi_print('zmq_get_ivector pt2_stoch_istate')
|
|
IRP_ENDIF
|
|
if (zmq_get_ivector(zmq_to_qp_run_socket,1,'pt2_stoch_istate',pt2_stoch_istate,1) == -1) cycle
|
|
IRP_IF MPI_DEBUG
|
|
call mpi_print('zmq_get_dvector state_average_weight')
|
|
IRP_ENDIF
|
|
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) cycle
|
|
IRP_IF MPI_DEBUG
|
|
call mpi_print('zmq_get_dvector selection_weight')
|
|
IRP_ENDIF
|
|
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) cycle
|
|
pt2_e0_denominator(1:N_states) = energy(1:N_states)
|
|
SOFT_TOUCH pt2_e0_denominator state_average_weight pt2_stoch_istate threshold_generators selection_weight psi_det psi_coef N_det_generators N_det_selectors
|
|
|
|
|
|
call wall_time(t1)
|
|
call write_double(6,(t1-t0),'Broadcast time')
|
|
IRP_IF MPI
|
|
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
|
if (ierr /= MPI_SUCCESS) then
|
|
print *, irp_here, 'error in barrier'
|
|
endif
|
|
IRP_ENDIF
|
|
|
|
|
|
IRP_IF MPI_DEBUG
|
|
call mpi_print('Entering OpenMP section')
|
|
IRP_ENDIF
|
|
if (.true.) then
|
|
integer :: nproc_target, ii
|
|
double precision :: mem_collector, mem, rss
|
|
|
|
call resident_memory(rss)
|
|
|
|
nproc_target = nthreads_pt2
|
|
ii = min(N_det, (elec_alpha_num*(mo_num-elec_alpha_num))**2)
|
|
|
|
do
|
|
mem = rss + & !
|
|
nproc_target * 8.d0 * & ! bytes
|
|
( 0.5d0*pt2_n_tasks_max & ! task_id
|
|
+ 64.d0*pt2_n_tasks_max & ! task
|
|
+ 3.d0*pt2_n_tasks_max*N_states & ! pt2, variance, norm
|
|
+ 1.d0*pt2_n_tasks_max & ! i_generator, subset
|
|
+ 3.d0*(N_int*2.d0*ii+ ii) & ! selection buffer
|
|
+ 1.d0*(N_int*2.d0*ii+ ii) & ! sort selection buffer
|
|
+ 2.0d0*(ii) & ! preinteresting, interesting,
|
|
! prefullinteresting, fullinteresting
|
|
+ 2.0d0*(N_int*2*ii) & ! minilist, fullminilist
|
|
+ 1.0d0*(N_states*mo_num*mo_num) & ! mat
|
|
) / 1024.d0**3
|
|
|
|
if (nproc_target == 0) then
|
|
call check_mem(mem,irp_here)
|
|
nproc_target = 1
|
|
exit
|
|
endif
|
|
|
|
if (mem+rss < qp_max_mem) then
|
|
exit
|
|
endif
|
|
|
|
nproc_target = nproc_target - 1
|
|
|
|
enddo
|
|
|
|
if (N_det > 100000) then
|
|
|
|
if (mpi_master) then
|
|
print *, 'N_det', N_det
|
|
print *, 'N_det_generators', N_det_generators
|
|
print *, 'N_det_selectors', N_det_selectors
|
|
print *, 'pt2_e0_denominator', pt2_e0_denominator
|
|
print *, 'pt2_stoch_istate', pt2_stoch_istate
|
|
print *, 'state_average_weight', state_average_weight
|
|
print *, 'selection_weight', selection_weight
|
|
print *, 'Number of threads', nproc_target
|
|
endif
|
|
|
|
if (h0_type == 'CFG') then
|
|
PROVIDE det_to_configuration
|
|
endif
|
|
|
|
PROVIDE global_selection_buffer pt2_N_teeth pt2_F N_det_generators
|
|
PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
|
|
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_tc_order psi_bilinear_matrix_order
|
|
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
|
|
PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp psi_det_sorted_tc
|
|
|
|
PROVIDE psi_det_hii selection_weight pseudo_sym pt2_min_parallel_tasks
|
|
|
|
if (mpi_master) then
|
|
print *, 'Running PT2'
|
|
endif
|
|
!$OMP PARALLEL PRIVATE(i) NUM_THREADS(nproc_target+1)
|
|
i = omp_get_thread_num()
|
|
call run_pt2_slave(0,i,pt2_e0_denominator)
|
|
!$OMP END PARALLEL
|
|
FREE state_average_weight
|
|
print *, mpi_rank, ': PT2 done'
|
|
print *, '-------'
|
|
|
|
endif
|
|
endif
|
|
|
|
IRP_IF MPI
|
|
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
|
if (ierr /= MPI_SUCCESS) then
|
|
print *, irp_here, 'error in barrier'
|
|
endif
|
|
IRP_ENDIF
|
|
call mpi_print('----------')
|
|
|
|
endif
|
|
|
|
end do
|
|
IRP_IF MPI
|
|
call MPI_finalize(ierr)
|
|
IRP_ENDIF
|
|
end
|
|
|
|
|
|
|