663 lines
19 KiB
Fortran
663 lines
19 KiB
Fortran
use bitmasks
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use f77_zmq
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subroutine davidson_slave_inproc(i)
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implicit none
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integer, intent(in) :: i
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call davidson_run_slave(1,i)
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end
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subroutine davidson_slave_tcp(i)
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implicit none
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integer, intent(in) :: i
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call davidson_run_slave(0,i)
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end
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subroutine davidson_run_slave(thread,iproc)
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use f77_zmq
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implicit none
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BEGIN_DOC
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! Slave routine for Davidson's diagonalization.
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END_DOC
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integer, intent(in) :: thread, iproc
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integer :: worker_id, task_id, blockb
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integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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integer(ZMQ_PTR), external :: new_zmq_push_socket
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integer(ZMQ_PTR) :: zmq_socket_push
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integer, external :: connect_to_taskserver
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integer :: doexit, send, receive
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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doexit = 0
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if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
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doexit=1
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endif
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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send = doexit
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call MPI_AllReduce(send, receive, 1, MPI_INTEGER, MPI_SUM, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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doexit=1
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endif
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doexit = receive
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IRP_ENDIF
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if (doexit>0) then
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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return
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endif
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zmq_socket_push = new_zmq_push_socket(thread)
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call davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_states_diag, N_det, worker_id)
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integer, external :: disconnect_from_taskserver
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if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then
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call sleep(1)
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if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then
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print *, irp_here, ': disconnect failed'
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continue
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endif
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endif
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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call end_zmq_push_socket(zmq_socket_push)
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end subroutine
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subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_st, sze, worker_id)
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use f77_zmq
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implicit none
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integer(ZMQ_PTR),intent(in) :: zmq_to_qp_run_socket
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integer(ZMQ_PTR),intent(in) :: zmq_socket_push
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integer,intent(in) :: worker_id, N_st, sze
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integer :: task_id
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character*(512) :: msg
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integer :: imin, imax, ishift, istep
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integer, allocatable :: psi_det_read(:,:,:)
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double precision, allocatable :: v_t(:,:), s_t(:,:), u_t(:,:)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t, v_t, s_t
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! Get wave function (u_t)
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! -----------------------
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integer :: rc, ni, nj
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integer*8 :: rc8
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integer :: N_states_read, N_det_read, psi_det_size_read
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integer :: N_det_selectors_read, N_det_generators_read
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integer, external :: zmq_get_dvector
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integer, external :: zmq_get_dmatrix
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PROVIDE psi_det_beta_unique psi_bilinear_matrix_order_transp_reverse psi_det_alpha_unique
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PROVIDE psi_bilinear_matrix_transp_values psi_bilinear_matrix_values psi_bilinear_matrix_columns_loc
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PROVIDE ref_bitmask_energy nproc
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PROVIDE mpi_initialized
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allocate(u_t(N_st,N_det))
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! Warning : dimensions are modified for efficiency, It is OK since we get the
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! full matrix
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if (size(u_t,kind=8) < 8388608_8) then
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ni = size(u_t)
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nj = 1
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else
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ni = 8388608
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nj = int(size(u_t,kind=8)/8388608_8,4) + 1
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endif
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do while (zmq_get_dmatrix(zmq_to_qp_run_socket, worker_id, 'u_t', u_t, ni, nj, size(u_t,kind=8)) == -1)
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print *, 'mpi_rank, N_states_diag, N_det'
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print *, mpi_rank, N_states_diag, N_det
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stop 'u_t'
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enddo
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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call broadcast_chunks_double(u_t,size(u_t,kind=8))
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IRP_ENDIF
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! Run tasks
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! ---------
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logical :: sending
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sending=.False.
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allocate(v_t(N_st,N_det), s_t(N_st,N_det))
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do
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integer, external :: get_task_from_taskserver
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integer, external :: task_done_to_taskserver
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if (get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, msg) == -1) then
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exit
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endif
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if(task_id == 0) exit
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call lock_io()
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read (msg,*) imin, imax, ishift, istep
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call unlock_io()
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integer :: k
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do k=imin,imax
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v_t(:,k) = 0.d0
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s_t(:,k) = 0.d0
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enddo
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call H_S2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_st,N_det,imin,imax,ishift,istep)
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if (task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id) == -1) then
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print *, irp_here, 'Unable to send task_done'
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endif
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call davidson_push_results_async_recv(zmq_socket_push, sending)
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call davidson_push_results_async_send(zmq_socket_push, v_t, s_t, imin, imax, task_id, sending)
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end do
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deallocate(u_t,v_t, s_t)
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call davidson_push_results_async_recv(zmq_socket_push, sending)
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end subroutine
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subroutine davidson_push_results(zmq_socket_push, v_t, s_t, imin, imax, task_id)
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use f77_zmq
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implicit none
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BEGIN_DOC
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! Push the results of $H | U \rangle$ from a worker to the master.
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END_DOC
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integer(ZMQ_PTR) ,intent(in) :: zmq_socket_push
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integer ,intent(in) :: task_id, imin, imax
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double precision ,intent(in) :: v_t(N_states_diag,N_det)
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double precision ,intent(in) :: s_t(N_states_diag,N_det)
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integer :: rc, sz
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integer*8 :: rc8
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sz = (imax-imin+1)*N_states_diag
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rc = f77_zmq_send( zmq_socket_push, task_id, 4, ZMQ_SNDMORE)
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if(rc /= 4) stop 'davidson_push_results failed to push task_id'
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rc = f77_zmq_send( zmq_socket_push, imin, 4, ZMQ_SNDMORE)
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if(rc /= 4) stop 'davidson_push_results failed to push imin'
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rc = f77_zmq_send( zmq_socket_push, imax, 4, ZMQ_SNDMORE)
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if(rc /= 4) stop 'davidson_push_results failed to push imax'
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rc8 = f77_zmq_send8( zmq_socket_push, v_t(1,imin), 8_8*sz, ZMQ_SNDMORE)
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if(rc8 /= 8_8*sz) stop 'davidson_push_results failed to push vt'
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rc8 = f77_zmq_send8( zmq_socket_push, s_t(1,imin), 8_8*sz, 0)
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if(rc8 /= 8_8*sz) stop 'davidson_push_results failed to push st'
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! Activate is zmq_socket_push is a REQ
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IRP_IF ZMQ_PUSH
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IRP_ELSE
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character*(2) :: ok
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rc = f77_zmq_recv( zmq_socket_push, ok, 2, 0)
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if ((rc /= 2).and.(ok(1:2)/='ok')) then
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print *, irp_here, ': f77_zmq_recv( zmq_socket_push, ok, 2, 0)'
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stop -1
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endif
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IRP_ENDIF
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end subroutine
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subroutine davidson_push_results_async_send(zmq_socket_push, v_t, s_t, imin, imax, task_id,sending)
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use f77_zmq
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implicit none
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BEGIN_DOC
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! Push the results of $H | U \rangle$ from a worker to the master.
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END_DOC
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integer(ZMQ_PTR) ,intent(in) :: zmq_socket_push
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integer ,intent(in) :: task_id, imin, imax
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double precision ,intent(in) :: v_t(N_states_diag,N_det)
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double precision ,intent(in) :: s_t(N_states_diag,N_det)
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logical ,intent(inout) :: sending
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integer :: rc, sz
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integer*8 :: rc8
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if (sending) then
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print *, irp_here, ': sending=true'
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stop -1
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endif
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sending = .True.
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sz = (imax-imin+1)*N_states_diag
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rc = f77_zmq_send( zmq_socket_push, task_id, 4, ZMQ_SNDMORE)
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if(rc /= 4) stop 'davidson_push_results failed to push task_id'
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rc = f77_zmq_send( zmq_socket_push, imin, 4, ZMQ_SNDMORE)
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if(rc /= 4) stop 'davidson_push_results failed to push imin'
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rc = f77_zmq_send( zmq_socket_push, imax, 4, ZMQ_SNDMORE)
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if(rc /= 4) stop 'davidson_push_results failed to push imax'
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rc8 = f77_zmq_send8( zmq_socket_push, v_t(1,imin), 8_8*sz, ZMQ_SNDMORE)
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if(rc8 /= 8_8*sz) stop 'davidson_push_results failed to push vt'
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rc8 = f77_zmq_send8( zmq_socket_push, s_t(1,imin), 8_8*sz, 0)
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if(rc8 /= 8_8*sz) stop 'davidson_push_results failed to push st'
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end subroutine
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subroutine davidson_push_results_async_recv(zmq_socket_push,sending)
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use f77_zmq
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implicit none
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BEGIN_DOC
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! Push the results of $H | U \rangle$ from a worker to the master.
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END_DOC
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integer(ZMQ_PTR) ,intent(in) :: zmq_socket_push
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logical ,intent(inout) :: sending
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integer :: rc
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if (.not.sending) return
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! Activate is zmq_socket_push is a REQ
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IRP_IF ZMQ_PUSH
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IRP_ELSE
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character*(256) :: ok
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rc = f77_zmq_recv( zmq_socket_push, ok, 2, 0)
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if ((rc /= 2).and.(ok(1:2)/='ok')) then
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print *, irp_here, ': f77_zmq_recv( zmq_socket_push, ok, 2, 0)'
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print *, rc
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print *, ok
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stop -1
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endif
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IRP_ENDIF
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sending = .False.
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end subroutine
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subroutine davidson_pull_results(zmq_socket_pull, v_t, s_t, imin, imax, task_id)
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use f77_zmq
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implicit none
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BEGIN_DOC
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! Pull the results of $H | U \rangle$ on the master.
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END_DOC
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integer(ZMQ_PTR) ,intent(in) :: zmq_socket_pull
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integer ,intent(out) :: task_id, imin, imax
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double precision ,intent(out) :: v_t(N_states_diag,N_det)
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double precision ,intent(out) :: s_t(N_states_diag,N_det)
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integer :: rc, sz
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integer*8 :: rc8
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rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)
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if(rc /= 4) stop 'davidson_pull_results failed to pull task_id'
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rc = f77_zmq_recv( zmq_socket_pull, imin, 4, 0)
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if(rc /= 4) stop 'davidson_pull_results failed to pull imin'
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rc = f77_zmq_recv( zmq_socket_pull, imax, 4, 0)
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if(rc /= 4) stop 'davidson_pull_results failed to pull imax'
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sz = (imax-imin+1)*N_states_diag
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rc8 = f77_zmq_recv8( zmq_socket_pull, v_t(1,imin), 8_8*sz, 0)
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if(rc8 /= 8*sz) stop 'davidson_pull_results failed to pull v_t'
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rc8 = f77_zmq_recv8( zmq_socket_pull, s_t(1,imin), 8_8*sz, 0)
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if(rc8 /= 8*sz) stop 'davidson_pull_results failed to pull s_t'
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! Activate if zmq_socket_pull is a REP
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IRP_IF ZMQ_PUSH
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IRP_ELSE
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rc = f77_zmq_send( zmq_socket_pull, 'ok', 2, 0)
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if (rc /= 2) then
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print *, irp_here, ' : f77_zmq_send (zmq_socket_pull,...'
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stop -1
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endif
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IRP_ENDIF
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end subroutine
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subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull, v0, s0, sze, N_st)
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use f77_zmq
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implicit none
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BEGIN_DOC
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! Routine collecting the results of the workers in Davidson's algorithm.
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END_DOC
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integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
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integer, intent(in) :: sze, N_st
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integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
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double precision ,intent(inout) :: v0(sze, N_st)
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double precision ,intent(inout) :: s0(sze, N_st)
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integer :: more, task_id, imin, imax
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double precision, allocatable :: v_t(:,:), s_t(:,:)
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logical :: sending
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integer :: i,j
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integer, external :: zmq_delete_task_async_send
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integer, external :: zmq_delete_task_async_recv
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allocate(v_t(N_st,N_det), s_t(N_st,N_det))
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v0 = 0.d0
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s0 = 0.d0
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more = 1
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sending = .False.
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do while (more == 1)
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call davidson_pull_results(zmq_socket_pull, v_t, s_t, imin, imax, task_id)
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if (zmq_delete_task_async_send(zmq_to_qp_run_socket,task_id,sending) == -1) then
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stop 'davidson: Unable to delete task (send)'
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endif
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do j=1,N_st
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do i=imin,imax
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v0(i,j) = v0(i,j) + v_t(j,i)
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s0(i,j) = s0(i,j) + s_t(j,i)
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enddo
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enddo
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if (zmq_delete_task_async_recv(zmq_to_qp_run_socket,more,sending) == -1) then
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stop 'davidson: Unable to delete task (recv)'
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endif
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end do
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deallocate(v_t,s_t)
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end subroutine
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subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
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use omp_lib
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use bitmasks
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use f77_zmq
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implicit none
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BEGIN_DOC
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! Computes $v_0 = H | u_0\rangle$ and $s_0 = S^2 | u_0\rangle$
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!
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! n : number of determinants
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!
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! H_jj : array of $\langle j | H | j \rangle$
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!
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! S2_jj : array of $\langle j | S^2 | j \rangle$
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END_DOC
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integer, intent(in) :: N_st, sze
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double precision, intent(out) :: v_0(sze,N_st), s_0(sze,N_st)
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double precision, intent(inout):: u_0(sze,N_st)
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integer :: i,j,k
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integer :: ithread
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double precision, allocatable :: u_t(:,:)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
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PROVIDE psi_det_beta_unique psi_bilinear_matrix_order_transp_reverse psi_det_alpha_unique
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PROVIDE psi_bilinear_matrix_transp_values psi_bilinear_matrix_values psi_bilinear_matrix_columns_loc
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PROVIDE ref_bitmask_energy nproc
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PROVIDE mpi_initialized
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call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'davidson')
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! integer :: N_states_diag_save
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! N_states_diag_save = N_states_diag
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! N_states_diag = N_st
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if (zmq_put_N_states_diag(zmq_to_qp_run_socket, 1) == -1) then
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stop 'Unable to put N_states_diag on ZMQ server'
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endif
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if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then
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stop 'Unable to put psi on ZMQ server'
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endif
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energy = 0.d0
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if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',energy,size(energy)) == -1) then
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stop 'Unable to put energy on ZMQ server'
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endif
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! Create tasks
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! ============
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integer :: istep, imin, imax, ishift, ipos
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integer, external :: add_task_to_taskserver
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integer, parameter :: tasksize=20000
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character*(100000) :: task
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istep=1
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ishift=0
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imin=1
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ipos=1
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do imin=1,N_det,tasksize
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imax = min(N_det,imin-1+tasksize)
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if (imin<=N_det/2) then
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istep = 2
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else
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istep = 1
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endif
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do ishift=0,istep-1
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write(task(ipos:ipos+50),'(4(I11,1X),1X,1A)') imin, imax, ishift, istep, '|'
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ipos = ipos+50
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if (ipos > 100000-50) then
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if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
|
|
stop 'Unable to add task'
|
|
endif
|
|
ipos=1
|
|
endif
|
|
enddo
|
|
enddo
|
|
|
|
if (ipos > 1) then
|
|
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
|
|
stop 'Unable to add task'
|
|
endif
|
|
ipos=1
|
|
endif
|
|
|
|
allocate(u_t(N_st,N_det))
|
|
do k=1,N_st
|
|
call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
|
|
enddo
|
|
|
|
call dtranspose( &
|
|
u_0, &
|
|
size(u_0, 1), &
|
|
u_t, &
|
|
size(u_t, 1), &
|
|
N_det, N_st)
|
|
|
|
|
|
ASSERT (N_st == N_states_diag)
|
|
ASSERT (sze >= N_det)
|
|
|
|
integer :: rc, ni, nj
|
|
integer*8 :: rc8
|
|
double precision :: energy(N_st)
|
|
|
|
integer, external :: zmq_put_dvector, zmq_put_psi, zmq_put_N_states_diag
|
|
integer, external :: zmq_put_dmatrix
|
|
|
|
if (size(u_t) < 8388608) then
|
|
ni = size(u_t)
|
|
nj = 1
|
|
else
|
|
ni = 8388608
|
|
nj = size(u_t)/8388608 + 1
|
|
endif
|
|
! Warning : dimensions are modified for efficiency, It is OK since we get the
|
|
! full matrix
|
|
if (zmq_put_dmatrix(zmq_to_qp_run_socket, 1, 'u_t', u_t, ni, nj, size(u_t,kind=8)) == -1) then
|
|
stop 'Unable to put u_t on ZMQ server'
|
|
endif
|
|
|
|
deallocate(u_t)
|
|
|
|
integer, external :: zmq_set_running
|
|
if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
|
|
print *, irp_here, ': Failed in zmq_set_running'
|
|
endif
|
|
|
|
|
|
call set_multiple_levels_omp(.True.)
|
|
|
|
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(2) PRIVATE(ithread)
|
|
ithread = omp_get_thread_num()
|
|
if (ithread == 0 ) then
|
|
call davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull, v_0, s_0, N_det, N_st)
|
|
else
|
|
call davidson_slave_inproc(1)
|
|
endif
|
|
!$OMP END PARALLEL
|
|
call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'davidson')
|
|
|
|
!$OMP PARALLEL
|
|
!$OMP SINGLE
|
|
do k=1,N_st
|
|
!$OMP TASK DEFAULT(SHARED) FIRSTPRIVATE(k,N_det)
|
|
call dset_order(v_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
|
|
!$OMP END TASK
|
|
!$OMP TASK DEFAULT(SHARED) FIRSTPRIVATE(k,N_det)
|
|
call dset_order(s_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
|
|
!$OMP END TASK
|
|
!$OMP TASK DEFAULT(SHARED) FIRSTPRIVATE(k,N_det)
|
|
call dset_order(u_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
|
|
!$OMP END TASK
|
|
enddo
|
|
!$OMP END SINGLE
|
|
!$OMP TASKWAIT
|
|
!$OMP END PARALLEL
|
|
|
|
! N_states_diag = N_states_diag_save
|
|
! SOFT_TOUCH N_states_diag
|
|
end
|
|
|
|
|
|
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ integer, nthreads_davidson ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Number of threads for Davidson
|
|
END_DOC
|
|
nthreads_davidson = nproc
|
|
character*(32) :: env
|
|
call getenv('QP_NTHREADS_DAVIDSON',env)
|
|
if (trim(env) /= '') then
|
|
call lock_io()
|
|
read(env,*) nthreads_davidson
|
|
call unlock_io()
|
|
call write_int(6,nthreads_davidson,'Target number of threads for <Psi|H|Psi>')
|
|
endif
|
|
END_PROVIDER
|
|
|
|
|
|
integer function zmq_put_N_states_diag(zmq_to_qp_run_socket,worker_id)
|
|
use f77_zmq
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Put N_states_diag on the qp_run scheduler
|
|
END_DOC
|
|
integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
|
|
integer, intent(in) :: worker_id
|
|
integer :: rc
|
|
character*(256) :: msg
|
|
|
|
zmq_put_N_states_diag = 0
|
|
|
|
write(msg,'(A,1X,I8,1X,A200)') 'put_data '//trim(zmq_state), worker_id, 'N_states_diag'
|
|
rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),ZMQ_SNDMORE)
|
|
if (rc /= len(trim(msg))) then
|
|
zmq_put_N_states_diag = -1
|
|
return
|
|
endif
|
|
|
|
rc = f77_zmq_send(zmq_to_qp_run_socket,N_states_diag,4,0)
|
|
if (rc /= 4) then
|
|
zmq_put_N_states_diag = -1
|
|
return
|
|
endif
|
|
|
|
rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0)
|
|
if (msg(1:rc) /= 'put_data_reply ok') then
|
|
zmq_put_N_states_diag = -1
|
|
return
|
|
endif
|
|
|
|
end
|
|
|
|
integer function zmq_get_N_states_diag(zmq_to_qp_run_socket, worker_id)
|
|
use f77_zmq
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Get N_states_diag from the qp_run scheduler
|
|
END_DOC
|
|
integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
|
|
integer, intent(in) :: worker_id
|
|
integer :: rc
|
|
character*(256) :: msg
|
|
|
|
zmq_get_N_states_diag = 0
|
|
|
|
if (mpi_master) then
|
|
write(msg,'(A,1X,I8,1X,A200)') 'get_data '//trim(zmq_state), worker_id, 'N_states_diag'
|
|
rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0)
|
|
if (rc /= len(trim(msg))) go to 10
|
|
|
|
rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0)
|
|
if (msg(1:14) /= 'get_data_reply') go to 10
|
|
|
|
rc = f77_zmq_recv(zmq_to_qp_run_socket,N_states_diag,4,0)
|
|
if (rc /= 4) go to 10
|
|
endif
|
|
|
|
IRP_IF MPI_DEBUG
|
|
print *, irp_here, mpi_rank
|
|
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
|
IRP_ENDIF
|
|
IRP_IF MPI
|
|
include 'mpif.h'
|
|
integer :: ierr
|
|
call MPI_BCAST (zmq_get_N_states_diag, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
|
|
if (ierr /= MPI_SUCCESS) then
|
|
print *, irp_here//': Unable to broadcast N_states'
|
|
stop -1
|
|
endif
|
|
if (zmq_get_N_states_diag == 0) then
|
|
call MPI_BCAST (N_states_diag, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
|
|
if (ierr /= MPI_SUCCESS) then
|
|
print *, irp_here//': Unable to broadcast N_states'
|
|
stop -1
|
|
endif
|
|
endif
|
|
IRP_ENDIF
|
|
TOUCH N_states_diag
|
|
|
|
return
|
|
|
|
! Exception
|
|
10 continue
|
|
zmq_get_N_states_diag = -1
|
|
IRP_IF MPI
|
|
call MPI_BCAST (zmq_get_N_states_diag, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
|
|
if (ierr /= MPI_SUCCESS) then
|
|
print *, irp_here//': Unable to broadcast N_states'
|
|
stop -1
|
|
endif
|
|
IRP_ENDIF
|
|
end
|
|
|