mirror of
https://github.com/LCPQ/quantum_package
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Merge branch 'garniron-master': Davidson OpenMP
Conflicts: src/Davidson/davidson_parallel.irp.f src/Davidson/u0Hu0.irp.f
This commit is contained in:
commit
12407798c9
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@ -32,7 +32,7 @@ OPENMP : 1 ; Append OpenMP flags
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#
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[OPT]
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FC : -traceback
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FCFLAGS : -xHost -O2 -ip -ftz -g
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FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g
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# Profiling flags
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#################
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@ -64,10 +64,10 @@ subroutine run_wf
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print *, 'Davidson'
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call davidson_miniserver_get()
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!$OMP PARALLEL PRIVATE(i)
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i = omp_get_thread_num()
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call davidson_slave_tcp(i)
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!$OMP END PARALLEL
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!!$OMP PARALLEL PRIVATE(i)
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!i = omp_get_thread_num()
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call davidson_slave_tcp(0)
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!!$OMP END PARALLEL
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print *, 'Davidson done'
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endif
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@ -4,27 +4,31 @@
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use bitmasks
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use f77_zmq
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subroutine davidson_process(blockb, blocke, N, idx, vt, st)
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subroutine davidson_process(blockb, blocke, vt, st)
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use f77_zmq
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implicit none
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integer , intent(in) :: blockb, blocke
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integer , intent(inout) :: N
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integer , intent(inout) :: idx(dav_size)
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double precision , intent(inout) :: vt(N_states_diag, dav_size)
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double precision , intent(inout) :: st(N_states_diag, dav_size)
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integer :: i, j, sh, sh2, exa, ext, org_i, org_j, istate, ni, endi
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integer(bit_kind) :: sorted_i(N_int)
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double precision :: s2, hij
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logical, allocatable :: wrotten(:)
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integer, external :: omp_get_thread_num
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allocate(wrotten(dav_size))
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wrotten = .false.
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provide dav_det dav_ut shortcut_
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!useless calls not to provide in the parallel section
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call i_h_j (dav_det(1,1,1),dav_det(1,1,dav_size),n_int,hij)
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call get_s2(dav_det(1,1,1),dav_det(1,1,dav_size),n_int,s2)
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!!!!!
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do sh = blockb, blocke
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do sh2=1,sh
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!$OMP PARALLEL DO default(none) schedule(dynamic) &
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!$OMP shared(vt, st, blockb, blocke, sh, shortcut_, version_, sorted_, sort_idx_, dav_det, dav_ut, N_int, N_states_diag) &
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!$OMP private(exa, ni, ext, org_i, org_j, sorted_i, endi, hij, s2)
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do sh2=1,sh
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exa = 0
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do ni=1,N_int
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exa = exa + popcnt(xor(version_(ni,sh,1), version_(ni,sh2,1)))
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@ -53,39 +57,51 @@ subroutine davidson_process(blockb, blocke, N, idx, vt, st)
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if(ext <= 4) then
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call i_h_j (dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,hij)
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call get_s2(dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,s2)
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if(.not. wrotten(org_i)) then
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wrotten(org_i) = .true.
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vt (:,org_i) = 0d0
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st (:,org_i) = 0d0
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end if
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if(.not. wrotten(org_j)) then
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wrotten(org_j) = .true.
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vt (:,org_j) = 0d0
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st (:,org_j) = 0d0
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end if
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!$OMP CRITICAL
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do istate=1,N_states_diag
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vt(istate,org_i) = vt(istate,org_i) + hij*dav_ut(istate,org_j)
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st(istate,org_i) = st(istate,org_i) + s2 *dav_ut(istate,org_j)
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vt(istate,org_j) = vt(istate,org_j) + hij*dav_ut(istate,org_i)
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st(istate,org_j) = st(istate,org_j) + s2 *dav_ut(istate,org_i)
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enddo
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!$OMP END CRITICAL
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endif
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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enddo
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do sh=blockb,min(blocke, shortcut_(0,2))
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!$OMP PARALLEL DO default(none) schedule(dynamic) &
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!$OMP shared(vt, st, blockb, blocke, sh, shortcut_, version_, sorted_, sort_idx_, dav_det, dav_ut, N_int, N_states_diag) &
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!$OMP private(exa, ni, ext, org_i, org_j, sorted_i, endi, hij, s2)
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do sh2=sh, shortcut_(0,2), shortcut_(0,1)
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do i=shortcut_(sh2,2),shortcut_(sh2+1,2)-1
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org_i = sort_idx_(i,2)
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do j=shortcut_(sh2,2),i-1
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org_j = sort_idx_(j,2)
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ext = 0
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do ni=1,N_int
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ext = ext + popcnt(xor(sorted_(ni,i,2), sorted_(ni,j,2)))
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end do
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if(ext == 4) then
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call i_h_j (dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,hij)
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call get_s2(dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,s2)
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!$OMP CRITICAL
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do istate=1,N_states_diag
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vt (istate,org_i) = vt (istate,org_i) + hij*dav_ut(istate,org_j)
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vt (istate,org_j) = vt (istate,org_j) + hij*dav_ut(istate,org_i)
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st (istate,org_i) = st (istate,org_i) + s2*dav_ut(istate,org_j)
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st (istate,org_j) = st (istate,org_j) + s2*dav_ut(istate,org_i)
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enddo
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!$OMP END CRITICAL
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end if
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end do
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end do
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enddo
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!$OMP END PARALLEL DO
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enddo
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N = 0
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do i=1, dav_size
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if(wrotten(i)) then
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N = N+1
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do istate=1,N_states_diag
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vt (istate,N) = vt (istate,i)
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st (istate,N) = st (istate,i)
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idx(N) = i
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enddo
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end if
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end do
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end subroutine
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@ -171,6 +187,12 @@ subroutine davidson_slave_inproc(i)
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call davidson_run_slave(1,i)
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end
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integer function davidson_slave_inproc_omp()
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implicit none
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call davidson_run_slave(1,2)
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davidson_slave_inproc_omp = 0
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end subroutine
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subroutine davidson_slave_tcp(i)
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implicit none
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@ -223,7 +245,8 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
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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
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integer :: task_id
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integer :: i, taskn, myTask, istate
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integer, allocatable :: task_id(:)
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character*(512) :: task
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@ -233,32 +256,59 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
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double precision , allocatable :: vt(:,:)
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double precision , allocatable :: st(:,:)
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allocate(task_id(100))
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allocate(idx(dav_size))
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allocate(vt(N_states_diag, dav_size))
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allocate(st(N_states_diag, dav_size))
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vt = 0d0
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st = 0d0
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taskn = 0
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do
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call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task)
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if(task_id == 0) exit
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read (task,*) blockb, blocke
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call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, myTask, task)
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if(myTask /= 0) then
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read (task,*) blockb, blocke
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call davidson_process(blockb, blocke, vt, st)
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taskn += 1
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task_id(taskn) = myTask
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end if
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call davidson_process(blockb, blocke, N, idx, vt, st)
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call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id)
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call davidson_push_results(zmq_socket_push, blockb, blocke, N, idx, vt, st, task_id)
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if(myTask == 0 .or. taskn == size(task_id)) then
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N = 0
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do i=1, dav_size
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if(vt(1,i) /= 0d0 .or. st(1,i) /= 0d0) then
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N = N+1
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do istate=1,N_states_diag
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vt (istate,N) = vt (istate,i)
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st (istate,N) = st (istate,i)
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idx(N) = i
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enddo
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end if
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end do
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do i = 1, taskn
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call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i))
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end do
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if(taskn /= 0) call davidson_push_results(zmq_socket_push, blockb, blocke, N, idx, vt, st, taskn, task_id)
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if(myTask == 0) exit
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vt = 0d0
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st = 0d0
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taskn = 0
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end if
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end do
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end subroutine
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subroutine davidson_push_results(zmq_socket_push, blockb, blocke, N, idx, vt, st, task_id)
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subroutine davidson_push_results(zmq_socket_push, blockb, blocke, N, idx, vt, st, taskn, task_id)
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use f77_zmq
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implicit none
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integer(ZMQ_PTR) ,intent(in) :: zmq_socket_push
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integer ,intent(in) :: task_id
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integer ,intent(in) :: task_id(100), taskn
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integer ,intent(in) :: blockb, blocke
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integer ,intent(in) :: N
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@ -285,18 +335,21 @@ subroutine davidson_push_results(zmq_socket_push, blockb, blocke, N, idx, vt, st
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rc = f77_zmq_send( zmq_socket_push, st, 8*N_states_diag* N, ZMQ_SNDMORE)
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if(rc /= 8*N_states_diag* N) stop "davidson_push_results failed to push st"
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rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0)
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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, taskn, 4, ZMQ_SNDMORE)
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if(rc /= 4) stop "davidson_push_results failed to push taskn"
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rc = f77_zmq_send( zmq_socket_push, task_id, 4*taskn, 0)
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if(rc /= 4*taskn) stop "davidson_push_results failed to push task_id"
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end subroutine
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subroutine davidson_pull_results(zmq_socket_pull, blockb, blocke, N, idx, vt, st, task_id)
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subroutine davidson_pull_results(zmq_socket_pull, blockb, blocke, N, idx, vt, st, taskn, task_id)
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use f77_zmq
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implicit none
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integer(ZMQ_PTR) ,intent(in) :: zmq_socket_pull
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integer ,intent(out) :: task_id
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integer ,intent(out) :: task_id(100), taskn
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integer ,intent(out) :: blockb, blocke
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integer ,intent(out) :: N
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integer ,intent(out) :: idx(dav_size)
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@ -323,8 +376,11 @@ subroutine davidson_pull_results(zmq_socket_pull, blockb, blocke, N, idx, vt, st
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rc = f77_zmq_recv( zmq_socket_pull, st, 8*N_states_diag* N, 0)
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if(rc /= 8*N_states_diag* N) stop "davidson_push_results failed to pull st"
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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, taskn, 4, 0)
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if(rc /= 4) stop "davidson_pull_results failed to pull taskn"
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rc = f77_zmq_recv( zmq_socket_pull, task_id, 4*taskn, 0)
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if(rc /= 4*taskn) stop "davidson_pull_results failed to pull task_id"
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end subroutine
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@ -340,8 +396,7 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0, LD
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double precision ,intent(inout) :: v0(LDA, N_states_diag)
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double precision ,intent(inout) :: s0(LDA, N_states_diag)
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integer :: more, task_id
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integer :: more, task_id(100), taskn
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integer :: blockb, blocke
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integer :: N
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@ -349,6 +404,8 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0, LD
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double precision , allocatable :: vt(:,:), v0t(:,:), s0t(:,:)
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double precision , allocatable :: st(:,:)
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integer :: i
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allocate(idx(dav_size))
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allocate(vt(N_states_diag, dav_size))
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allocate(st(N_states_diag, dav_size))
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@ -361,10 +418,13 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0, LD
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more = 1
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do while (more == 1)
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call davidson_pull_results(zmq_socket_pull, blockb, blocke, N, idx, vt, st, task_id)
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call davidson_pull_results(zmq_socket_pull, blockb, blocke, N, idx, vt, st, taskn, task_id)
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|
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!DIR$ FORCEINLINE
|
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call davidson_collect(blockb, blocke, N, idx, vt, st , v0t, s0t)
|
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call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more)
|
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do i=1,taskn
|
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call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more)
|
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end do
|
||||
end do
|
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deallocate(idx,vt,st)
|
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|
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|
|
@ -384,41 +444,39 @@ subroutine davidson_run(zmq_to_qp_run_socket , v0, s0, LDA)
|
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integer(ZMQ_PTR) :: zmq_collector
|
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integer(ZMQ_PTR), external :: new_zmq_pull_socket
|
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integer(ZMQ_PTR) :: zmq_socket_pull
|
||||
|
||||
integer(ZMQ_PTR) :: pthread_slave, pthread_miniserver
|
||||
|
||||
|
||||
integer :: i
|
||||
integer, external :: omp_get_thread_num
|
||||
|
||||
double precision , intent(inout) :: v0(LDA, N_states_diag)
|
||||
double precision , intent(inout) :: s0(LDA, N_states_diag)
|
||||
|
||||
integer, external :: davidson_miniserver_run, davidson_slave_inproc_omp
|
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call zmq_set_running(zmq_to_qp_run_socket)
|
||||
|
||||
zmq_collector = new_zmq_to_qp_run_socket()
|
||||
zmq_socket_pull = new_zmq_pull_socket()
|
||||
i = omp_get_thread_num()
|
||||
|
||||
|
||||
PROVIDE nproc
|
||||
|
||||
!$OMP PARALLEL DEFAULT(shared) private(i) num_threads(nproc+2)
|
||||
i = omp_get_thread_num()
|
||||
if (i==0) then
|
||||
call davidson_collector(zmq_collector, zmq_socket_pull , v0, s0, size(v0,1))
|
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call end_zmq_to_qp_run_socket(zmq_collector)
|
||||
call end_zmq_pull_socket(zmq_socket_pull)
|
||||
call davidson_miniserver_end()
|
||||
else if(i==1) then
|
||||
call davidson_miniserver_run()
|
||||
else
|
||||
call davidson_slave_inproc(i)
|
||||
endif
|
||||
!$OMP END PARALLEL
|
||||
i = pthread_create ( pthread_miniserver, davidson_miniserver_run )
|
||||
i = pthread_create ( pthread_slave, davidson_slave_inproc_omp )
|
||||
|
||||
call davidson_collector(zmq_collector, zmq_socket_pull , v0, s0)
|
||||
call end_zmq_to_qp_run_socket(zmq_collector)
|
||||
call end_zmq_pull_socket(zmq_socket_pull)
|
||||
call davidson_miniserver_end()
|
||||
i = pthread_join(pthread_miniserver)
|
||||
i = pthread_join(pthread_slave)
|
||||
|
||||
call end_parallel_job(zmq_to_qp_run_socket, 'davidson')
|
||||
end subroutine
|
||||
|
||||
|
||||
|
||||
subroutine davidson_miniserver_run()
|
||||
integer function davidson_miniserver_run()
|
||||
use f77_zmq
|
||||
implicit none
|
||||
integer(ZMQ_PTR) responder
|
||||
|
|
@ -445,6 +503,7 @@ subroutine davidson_miniserver_run()
|
|||
enddo
|
||||
|
||||
rc = f77_zmq_close(responder)
|
||||
davidson_miniserver_run = 0
|
||||
end subroutine
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -20,21 +20,20 @@ program davidson_slave
|
|||
do
|
||||
call wait_for_state(zmq_state,state)
|
||||
if(trim(state) /= "davidson") exit
|
||||
!print *, 'Getting wave function'
|
||||
!call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states_diag)
|
||||
call davidson_miniserver_get()
|
||||
|
||||
integer :: rc, i
|
||||
|
||||
print *, 'Davidson slave running'
|
||||
|
||||
!$OMP PARALLEL PRIVATE(i)
|
||||
i = omp_get_thread_num()
|
||||
call davidson_slave_tcp(i)
|
||||
!$OMP END PARALLEL
|
||||
! !$OMP PARALLEL PRIVATE(i)
|
||||
!i = omp_get_thread_num()
|
||||
call davidson_slave_tcp(0)
|
||||
!!$OMP END PARALLEL
|
||||
end do
|
||||
end
|
||||
|
||||
subroutine provide_everything
|
||||
PROVIDE mo_bielec_integrals_in_map psi_det_sorted_bit N_states_diag zmq_context
|
||||
end subroutine
|
||||
|
||||
|
|
|
|||
|
|
@ -195,7 +195,6 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
|
|||
double precision, intent(in) :: H_jj(n), S2_jj(n)
|
||||
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
|
||||
double precision :: hij,s2
|
||||
double precision, allocatable :: vt(:,:), st(:,:)
|
||||
double precision, allocatable :: ut(:,:)
|
||||
integer :: i,j,k,l, jj,ii
|
||||
integer :: i0, j0
|
||||
|
|
@ -209,7 +208,6 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
|
|||
|
||||
integer, external :: align_double
|
||||
integer :: workload, blockb, blocke
|
||||
! !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut
|
||||
|
||||
integer(ZMQ_PTR) :: handler
|
||||
|
||||
|
|
@ -232,8 +230,8 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
|
|||
ut(istate,i) = u_0(i,istate)
|
||||
enddo
|
||||
enddo
|
||||
call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
|
||||
call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
|
||||
call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
|
||||
call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
|
||||
|
||||
workload = 0
|
||||
blockb = shortcut(0,1)
|
||||
|
|
@ -241,69 +239,21 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
|
|||
call davidson_init(handler,n,N_st_8,ut)
|
||||
do sh=shortcut(0,1),1,-1
|
||||
workload += (shortcut(sh+1,1) - shortcut(sh,1))**2
|
||||
if(workload > 100000) then
|
||||
if(workload > 1000) then
|
||||
blocke = sh
|
||||
call davidson_add_task(handler, blocke, blockb)
|
||||
blockb = sh-1
|
||||
workload = 0
|
||||
end if
|
||||
enddo
|
||||
|
||||
if(blockb > 0) call davidson_add_task(handler, 1, blockb)
|
||||
call davidson_run(handler, v_0, s_0, size(v_0,1))
|
||||
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(i,hij,s2,j,k,jj,vt,st,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
|
||||
!$OMP SHARED(n,keys_tmp,ut,Nint,v_0,s_0,sorted,shortcut,sort_idx,version,N_st,N_st_8)
|
||||
|
||||
allocate(vt(N_st_8,n),st(N_st_8,n))
|
||||
Vt = 0.d0
|
||||
St = 0.d0
|
||||
|
||||
!$OMP DO SCHEDULE(dynamic)
|
||||
do sh=1,shortcut(0,2)
|
||||
do i=shortcut(sh,2),shortcut(sh+1,2)-1
|
||||
org_i = sort_idx(i,2)
|
||||
do j=shortcut(sh,2),i-1
|
||||
org_j = sort_idx(j,2)
|
||||
ext = 0
|
||||
do ni=1,Nint
|
||||
ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
|
||||
end do
|
||||
if(ext == 4) then
|
||||
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
|
||||
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
|
||||
do istate=1,n_st
|
||||
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
|
||||
vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
|
||||
st (istate,org_i) = st (istate,org_i) + s2 *ut(istate,org_j)
|
||||
st (istate,org_j) = st (istate,org_j) + s2 *ut(istate,org_i)
|
||||
enddo
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
enddo
|
||||
!$OMP END DO NOWAIT
|
||||
|
||||
!$OMP CRITICAL
|
||||
do istate=1,N_st
|
||||
do i=1,n
|
||||
v_0(i,istate) = v_0(i,istate) + vt(istate,i)
|
||||
s_0(i,istate) = s_0(i,istate) + st(istate,i)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END CRITICAL
|
||||
|
||||
deallocate(vt,st)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
do istate=1,N_st
|
||||
do i=1,n
|
||||
v_0(i,istate) = v_0(i,istate) + H_jj(i) * u_0(i,istate)
|
||||
s_0(i,istate) = s_0(i,istate) + s2_jj(i)* u_0(i,istate)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
deallocate (shortcut, sort_idx, sorted, version)
|
||||
end
|
||||
|
||||
|
|
|
|||
|
|
@ -853,6 +853,31 @@ subroutine zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more)
|
|||
endif
|
||||
end
|
||||
|
||||
|
||||
subroutine wait_for_next_state(state)
|
||||
use f77_zmq
|
||||
implicit none
|
||||
|
||||
character*(64), intent(out) :: state
|
||||
integer(ZMQ_PTR) :: zmq_socket_sub
|
||||
integer(ZMQ_PTR), external :: new_zmq_sub_socket
|
||||
integer :: rc
|
||||
|
||||
zmq_socket_sub = new_zmq_sub_socket()
|
||||
state = 'Waiting'
|
||||
do while(state == "Waiting")
|
||||
rc = f77_zmq_recv( zmq_socket_sub, state, 64, 0)
|
||||
if (rc > 0) then
|
||||
state = trim(state(1:rc))
|
||||
else
|
||||
print *, 'Timeout reached. Stopping'
|
||||
state = "Stopped"
|
||||
end if
|
||||
end do
|
||||
call end_zmq_sub_socket(zmq_socket_sub)
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine wait_for_state(state_wait,state)
|
||||
use f77_zmq
|
||||
implicit none
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user