mirror of
https://github.com/LCPQ/quantum_package
synced 2024-07-23 11:17:33 +02:00
reduced write on checkpoints
This commit is contained in:
Yann Garniron
parent
045109056f
commit
f8924a82f4
@ -110,16 +110,17 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
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print *, irp_here, ': Failed in zmq_set_running'
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endif
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!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(nproc+1) &
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!$OMP PRIVATE(i)
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i = omp_get_thread_num()
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if (i==0) then
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call mrcc_collector(zmq_socket_pull,E, relative_error, delta, delta_s2, mrcc)
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else
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call mrcc_slave_inproc(i)
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endif
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!$OMP END PARALLEL
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!!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(nproc+1) &
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! !$OMP PRIVATE(i)
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!i = omp_get_thread_num()
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!if (i==0) then
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! call mrcc_collector(zmq_socket_pull,E, relative_error, delta, delta_s2, mrcc)
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!
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! else
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! call mrcc_slave_inproc(i)
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! endif
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! !$OMP END PARALLEL
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call mrcc_collector(zmq_socket_pull,E, relative_error, delta, delta_s2, mrcc)
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call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'mrcc')
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print *, '========== ================= ================= ================='
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@ -146,15 +147,14 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
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integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
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double precision, intent(in) :: relative_error, E
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double precision, intent(in) :: relative_error, E(N_states)
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double precision, intent(out) :: mrcc(N_states)
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double precision, allocatable :: cp(:,:,:,:)
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double precision, intent(out) :: delta(N_states, N_det_non_ref)
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double precision, intent(out) :: delta_s2(N_states, N_det_non_ref)
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double precision, allocatable :: delta_loc(:,:,:), delta_det(:,:,:,:)
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double precision, allocatable :: delta_loc(:,:,:,:), delta_det(:,:,:,:)
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double precision, allocatable :: mrcc_detail(:,:)
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double precision :: mrcc_mwen(N_states)
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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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@ -164,7 +164,7 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
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integer :: i, j, k, i_state, N, ntask
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integer, allocatable :: task_id(:)
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integer :: Nindex
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integer, allocatable :: ind(:)
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integer :: ind
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!double precision, save :: time0 = -1.d0
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double precision :: time, time0, timeInit, old_tooth
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double precision, external :: omp_get_wtime
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@ -172,13 +172,22 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
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integer, allocatable :: parts_to_get(:)
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logical, allocatable :: actually_computed(:)
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integer :: total_computed
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integer, parameter :: delta_loc_N = 4
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integer :: delta_loc_slot, delta_loc_i(delta_loc_N)
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double precision :: mrcc_mwen(N_states, delta_loc_N), lcoef(delta_loc_N)
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logical :: ok
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double precision :: usf, num
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integer(8), save :: rezo = 0_8
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usf = 0d0
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num = 0d0
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print *, "TARGET ERROR :", relative_error
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delta = 0d0
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delta_s2 = 0d0
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allocate(delta_det(N_states, N_det_non_ref, 0:comb_teeth+1, 2))
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allocate(cp(N_states, N_det_non_ref, N_cp, 2), mrcc_detail(N_states, N_det_generators))
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allocate(delta_loc(N_states, N_det_non_ref, 2))
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allocate(delta_loc(N_states, N_det_non_ref, 2, delta_loc_N))
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mrcc_detail = 0d0
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delta_det = 0d0
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!mrcc_detail = mrcc_detail / 0d0
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@ -200,69 +209,122 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
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actually_computed = .false.
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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allocate(task_id(N_det_generators), ind(1))
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allocate(task_id(N_det_generators))
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more = 1
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time = omp_get_wtime()
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time0 = time
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timeInit = time
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cur_cp = 0
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old_cur_cp = 0
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delta_loc_slot = 1
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delta_loc_i = 0
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pullLoop : do while (more == 1)
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call pull_mrcc_results(zmq_socket_pull, Nindex, ind, mrcc_mwen, delta_loc, task_id, ntask)
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call pull_mrcc_results(zmq_socket_pull, Nindex, ind, mrcc_mwen(1, delta_loc_slot), delta_loc(1,1,1,delta_loc_slot), task_id, ntask)
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!rezo += N_det_non_ref*8*2
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!print *, rezo / 1000000_8, "M"
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if(Nindex /= 1) stop "tried pull multiple Nindex"
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do i=1,Nindex
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mrcc_detail(:, ind(i)) += mrcc_mwen(:)
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do j=1,N_cp !! optimizable
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if(cps(ind(i), j) > 0d0) then
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if(tooth_of_det(ind(i)) < cp_first_tooth(j)) stop "coef on supposedely deterministic det"
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double precision :: fac
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integer :: toothMwen
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logical :: fracted
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fac = cps(ind(i), j) / cps_N(j) * mrcc_weight_inv(ind(i)) * comb_step
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do k=1,N_det_non_ref
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do i_state=1,N_states
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cp(i_state,k,j,1) += delta_loc(i_state,k,1) * fac
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cp(i_state,k,j,2) += delta_loc(i_state,k,2) * fac
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end do
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end do
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end if
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end do
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toothMwen = tooth_of_det(ind(i))
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fracted = (toothMwen /= 0)
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if(fracted) fracted = (ind(i) == first_det_of_teeth(toothMwen))
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if(fracted) then
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delta_det(:,:,toothMwen-1, 1) += delta_loc(:,:,1) * (1d0-fractage(toothMwen))
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delta_det(:,:,toothMwen-1, 2) += delta_loc(:,:,2) * (1d0-fractage(toothMwen))
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delta_det(:,:,toothMwen, 1) += delta_loc(:,:,1) * (fractage(toothMwen))
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delta_det(:,:,toothMwen, 2) += delta_loc(:,:,2) * (fractage(toothMwen))
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else
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delta_det(:,:,toothMwen, 1) += delta_loc(:,:,1)
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delta_det(:,:,toothMwen, 2) += delta_loc(:,:,2)
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end if
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parts_to_get(ind(i)) -= 1
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if(parts_to_get(ind(i)) == 0) then
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actually_computed(ind(i)) = .true.
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!print *, "CONTRIB", ind(i), psi_non_ref_coef(ind(i),1), mrcc_detail(1, ind(i))
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total_computed += 1
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end if
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end do
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delta_loc_i(delta_loc_slot) = ind
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integer, external :: zmq_delete_tasks
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if (zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,ntask,more) == -1) then
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stop 'Unable to delete tasks'
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endif
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time = omp_get_wtime()
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if(time - time0 > 10d0 .or. more /= 1) then
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!time - time0 > 10d0
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if(more /= 1 .or. delta_loc_slot == delta_loc_N) then
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time0 = time
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do i=1,delta_loc_N
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if(delta_loc_i(i) /= 0) then
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mrcc_detail(:, delta_loc_i(i)) += mrcc_mwen(:,i)
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end if
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end do
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!$OMP PARALLEL DO SCHEDULE(DYNAMIC) DEFAULT(shared) private(j, ok, i, lcoef, k, i_state)
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do j=1,N_cp !! optimizable
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ok = .false.
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do i=1,delta_loc_N
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if(delta_loc_i(i) == 0) then
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lcoef(i) = 0d0
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else
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lcoef(i) = cps(delta_loc_i(i), j) / cps_N(j) * mrcc_weight_inv(delta_loc_i(i)) * comb_step
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if(lcoef(i) /= 0d0) then
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!usf = usf + 1d0
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ok = .true.
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end if
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end if
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end do
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if(.not. ok) cycle
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!num += 1d0
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!print *, "USEFUL", usf, num, usf/num
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!do j=1,N_cp !! optimizable
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! if(cps(ind, j) > 0d0) then
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!if(tooth_of_det(ind) < cp_first_tooth(j)) stop "coef on supposedely deterministic det"
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double precision :: fac
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integer :: toothMwen
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logical :: fracted, toothMwendid(0:10000)
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!fac = cps(ind, j) / cps_N(j) * mrcc_weight_inv(ind) * comb_step
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!!$OMP PARALLEL DO COLLAPSE(2) DEFAULT(shared)
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do k=1,N_det_non_ref
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do i_state=1,N_states
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cp(i_state,k,j,1) += delta_loc(i_state,k,1,1) * lcoef(1) + &
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delta_loc(i_state,k,1,2) * lcoef(2) + &
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delta_loc(i_state,k,1,3) * lcoef(3) + &
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delta_loc(i_state,k,1,4) * lcoef(4)
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end do
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end do
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!!$OMP PARALLEL DO COLLAPSE(2) DEFAULT(shared)
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do k=1,N_det_non_ref
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do i_state=1,N_states
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cp(i_state,k,j,2) += delta_loc(i_state,k,2,1) * lcoef(1) + &
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delta_loc(i_state,k,2,2) * lcoef(2) + &
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delta_loc(i_state,k,2,3) * lcoef(3) + &
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delta_loc(i_state,k,2,4) * lcoef(4)
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end do
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end do
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! end if
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end do
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!$OMP END PARALLEL DO
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!toothmwendid = .false.
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do i=1,delta_loc_N
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ind = delta_loc_i(i)
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if(ind == 0) cycle
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toothMwen = tooth_of_det(ind)
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!if(.not. toothmwendid(toothMwen)) then
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! usf += 1d0
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! toothmwendid(toothMwen) = .true.
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!end if
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fracted = (toothMwen /= 0)
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if(fracted) fracted = (ind == first_det_of_teeth(toothMwen))
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if(fracted) then
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delta_det(:,:,toothMwen-1, 1) += delta_loc(:,:,1,i) * (1d0-fractage(toothMwen))
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delta_det(:,:,toothMwen-1, 2) += delta_loc(:,:,2,i) * (1d0-fractage(toothMwen))
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delta_det(:,:,toothMwen, 1) += delta_loc(:,:,1,i) * (fractage(toothMwen))
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delta_det(:,:,toothMwen, 2) += delta_loc(:,:,2,i) * (fractage(toothMwen))
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else
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delta_det(:,:,toothMwen, 1) += delta_loc(:,:,1,i)
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delta_det(:,:,toothMwen, 2) += delta_loc(:,:,2,i)
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end if
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parts_to_get(ind) -= 1
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if(parts_to_get(ind) == 0) then
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actually_computed(ind) = .true.
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!print *, "CONTRIB", ind, psi_non_ref_coef(ind,1), mrcc_detail(1, ind)
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total_computed += 1
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end if
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end do
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!num += 1d0
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!print *, "USEFUL", usf, num, usf/num
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delta_loc_slot = 1
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delta_loc_i = 0
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!if(time - time0 > 10d0 .or. more /= 1) then
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cur_cp = N_cp
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!if(.not. actually_computed(mrcc_jobs(1))) cycle pullLoop
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@ -300,7 +362,7 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
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E0 = E0 + mrcc_detail(1, first_det_of_teeth(cp_first_tooth(cur_cp))) * (1d0-fractage(cp_first_tooth(cur_cp)))
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end if
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print "(I5,F15.7,F10.2,E12.4)", cur_cp, E+E0+avg, eqt, time-timeInit
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print "(I5,F15.7,E12.4,F10.2)", cur_cp, E+E0+avg, eqt, time-timeInit
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if ((dabs(eqt) < relative_error .and. cps_N(cur_cp) >= 30) .or. total_computed == N_det_generators) then
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if (zmq_abort(zmq_to_qp_run_socket) == -1) then
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@ -310,6 +372,8 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
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endif
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endif
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endif
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else
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delta_loc_slot += 1
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end if
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end do pullLoop
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@ -321,16 +385,14 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
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delta_s2 += delta_det(:,:,i,2)
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end do
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else
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delta = cp(:,:,cur_cp,1)
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delta_s2 = cp(:,:,cur_cp,2)
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do i=cp_first_tooth(cur_cp)-1,0,-1
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delta += delta_det(:,:,i,1)
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delta_s2 += delta_det(:,:,i,2)
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end do
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delta = cp(:,:,cur_cp,1)
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delta_s2 = cp(:,:,cur_cp,2)
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do i=cp_first_tooth(cur_cp)-1,0,-1
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delta += delta_det(:,:,i,1)
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delta_s2 += delta_det(:,:,i,2)
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end do
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end if
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mrcc(1) = E
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mrcc = E
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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end subroutine
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@ -389,6 +451,8 @@ END_PROVIDER
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integer :: i, j, last_full, dets(comb_teeth)
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integer :: k, l, cur_cp, under_det(comb_teeth+1)
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integer, allocatable :: iorder(:), first_cp(:)
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double precision :: tmp
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allocate(iorder(N_det_generators), first_cp(N_cps_max+1))
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allocate(computed(N_det_generators))
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@ -468,11 +532,10 @@ END_PROVIDER
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cps(:, N_cp) = 0d0
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cp_first_tooth(N_cp) = comb_teeth+1
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iorder = -1132154665
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do i=1,N_cp-1
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call isort(mrcc_jobs(first_cp(i)+1:first_cp(i+1)),iorder,first_cp(i+1)-first_cp(i))
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end do
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! end subroutine
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!iorder = -1132154665
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!do i=1,N_cp-1
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! call isort(mrcc_jobs(first_cp(i)+1:first_cp(i+1)),iorder,first_cp(i+1)-first_cp(i))
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!end do
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END_PROVIDER
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