LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-11-04 21:24:02 +01:00
Code Issues Releases Wiki Activity

reduced write on checkpoints

Browse Source
This commit is contained in:
Yann Garniron 2018-02-02 13:10:14 +01:00
parent 045109056f
commit f8924a82f4
1 changed files with 142 additions and 79 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

217
plugins/mrcepa0/mrcc_stoch_routines.irp.f
View File

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