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https://github.com/LCPQ/quantum_package
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openMP davidson slave
This commit is contained in:
Yann Garniron
parent
77015118d7
commit
e6b528fe03
@ -5,7 +5,7 @@ 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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use f77_zmq
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implicit none
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@ -19,12 +19,21 @@ subroutine davidson_process(blockb, blocke, N, idx, vt, st)
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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, wrotten, blockb, blocke, sh, shortcut_, version_, sorted_, sort_idx_, dav_det, dav_ut, N_int, N_states_diag) &
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!$OMP private(exa, ni, ext, org_i, org_j, sorted_i, endi, hij, s2)
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do sh2=1,sh
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exa = 0
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do ni=1,N_int
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exa = exa + popcnt(xor(version_(ni,sh,1), version_(ni,sh2,1)))
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@ -53,6 +62,7 @@ subroutine davidson_process(blockb, blocke, N, idx, vt, st)
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if(ext <= 4) then
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call i_h_j (dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,hij)
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call get_s2(dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,s2)
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!$OMP CRITICAL
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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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@ -69,13 +79,18 @@ subroutine davidson_process(blockb, blocke, N, idx, vt, st)
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vt (istate,org_j) += hij*dav_ut(istate,org_i)
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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, wrotten, blockb, blocke, sh, shortcut_, version_, sorted_, sort_idx_, dav_det, dav_ut, N_int, N_states_diag) &
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!$OMP private(exa, ni, ext, org_i, org_j, sorted_i, endi, hij, s2)
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do sh2=sh, shortcut_(0,2), shortcut_(0,1)
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do i=shortcut_(sh2,2),shortcut_(sh2+1,2)-1
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org_i = sort_idx_(i,2)
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@ -88,6 +103,7 @@ subroutine davidson_process(blockb, blocke, N, idx, vt, st)
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if(ext == 4) then
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call i_h_j (dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,hij)
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call get_s2(dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,s2)
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!$OMP CRITICAL
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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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@ -104,10 +120,12 @@ subroutine davidson_process(blockb, blocke, N, idx, vt, st)
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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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@ -120,7 +138,7 @@ subroutine davidson_process(blockb, blocke, N, idx, vt, st)
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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 do
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end subroutine
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@ -186,6 +204,12 @@ 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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@ -397,41 +421,39 @@ subroutine davidson_run(zmq_to_qp_run_socket , v0, s0)
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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
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integer(ZMQ_PTR) :: pthread_slave, pthread_miniserver
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integer :: i
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integer, external :: omp_get_thread_num
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double precision , intent(inout) :: v0(dav_size, N_states_diag)
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double precision , intent(inout) :: s0(dav_size, N_states_diag)
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integer, external :: davidson_miniserver_run, davidson_slave_inproc_omp
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call zmq_set_running(zmq_to_qp_run_socket)
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zmq_collector = new_zmq_to_qp_run_socket()
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zmq_socket_pull = new_zmq_pull_socket()
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i = omp_get_thread_num()
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PROVIDE nproc
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!$OMP PARALLEL DEFAULT(shared) private(i) num_threads(nproc+2)
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i = omp_get_thread_num()
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if (i==0) then
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call davidson_collector(zmq_collector, zmq_socket_pull , v0, s0)
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call end_zmq_to_qp_run_socket(zmq_collector)
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call end_zmq_pull_socket(zmq_socket_pull)
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call davidson_miniserver_end()
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else if(i==1) then
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call davidson_miniserver_run()
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else
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call davidson_slave_inproc(i)
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endif
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!$OMP END PARALLEL
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i = pthread_create ( pthread_miniserver, davidson_miniserver_run )
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i = pthread_create ( pthread_slave, davidson_slave_inproc_omp )
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call davidson_collector(zmq_collector, zmq_socket_pull , v0, s0)
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call end_zmq_to_qp_run_socket(zmq_collector)
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call end_zmq_pull_socket(zmq_socket_pull)
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call davidson_miniserver_end()
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i = pthread_join(pthread_miniserver)
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i = pthread_join(pthread_slave)
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call end_parallel_job(zmq_to_qp_run_socket, 'davidson')
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end subroutine
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subroutine davidson_miniserver_run()
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integer function davidson_miniserver_run()
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use f77_zmq
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implicit none
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integer(ZMQ_PTR) responder
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@ -458,6 +480,7 @@ subroutine davidson_miniserver_run()
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enddo
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rc = f77_zmq_close(responder)
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davidson_miniserver_run = 0
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end subroutine
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@ -20,21 +20,20 @@ program davidson_slave
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do
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call wait_for_state(zmq_state,state)
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if(trim(state) /= "davidson") exit
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!print *, 'Getting wave function'
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!call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states_diag)
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call davidson_miniserver_get()
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integer :: rc, i
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print *, 'Davidson slave running'
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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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end do
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end
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subroutine provide_everything
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PROVIDE mo_bielec_integrals_in_map psi_det_sorted_bit N_states_diag zmq_context
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end subroutine
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