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https://github.com/LCPQ/quantum_package
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Improve parallel davidson
This commit is contained in:
parent
1de02c46e6
commit
693604d338
@ -91,7 +91,7 @@ end subroutine
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subroutine davidson_collect(blockb, blocke, N, idx, vt, st , v0, s0)
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subroutine davidson_collect(blockb, blocke, N, idx, vt, st , v0t, s0t)
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implicit none
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@ -100,14 +100,19 @@ subroutine davidson_collect(blockb, blocke, N, idx, vt, st , v0, s0)
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integer , intent(in) :: idx(N)
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double precision , intent(in) :: vt(N_states_diag, N)
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double precision , intent(in) :: st(N_states_diag, N)
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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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double precision , intent(inout) :: v0t(N_states_diag,dav_size)
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double precision , intent(inout) :: s0t(N_states_diag,dav_size)
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integer :: i
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integer :: i, j, k
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!DIR$ IVDEP
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do i=1,N
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v0(idx(i), :) += vt(:, i)
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s0(idx(i), :) += st(:, i)
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k = idx(i)
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!DIR$ IVDEP
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do j=1,N_states_diag
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v0t(j,k) = v0t(j,k) + vt(j,i)
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s0t(j,k) = s0t(j,k) + st(j,i)
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enddo
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end do
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end subroutine
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@ -221,7 +226,6 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
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call davidson_process(blockb, blocke, N, idx, vt, st)
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! reverse ?
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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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end do
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@ -321,7 +325,7 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0)
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integer :: blockb, blocke
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integer :: N
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integer , allocatable :: idx(:)
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double precision , allocatable :: vt(:,:)
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double precision , allocatable :: vt(:,:), v0t(:,:), s0t(:,:)
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double precision , allocatable :: st(:,:)
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integer :: deleted
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logical, allocatable :: done(:)
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@ -332,18 +336,23 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0)
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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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allocate(v0t(N_states_diag, dav_size))
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allocate(s0t(N_states_diag, dav_size))
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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_collect(blockb, blocke, N, idx, vt, st , v0, s0)
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! done(block) = .true.
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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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deleted += 1
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! print *, "DELETED", deleted, done
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end do
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! print *, "done collector"
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deallocate(idx,vt,st,done)
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call dtranspose(v0t,size(v0t,1), v0, size(v0,1), N_states_diag, dav_size)
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call dtranspose(s0t,size(s0t,1), s0, size(s0,1), N_states_diag, dav_size)
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deallocate(v0t,s0t)
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end subroutine
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@ -382,7 +391,7 @@ subroutine davidson_run(zmq_to_qp_run_socket , v0, s0)
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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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call davidson_slave_inproc(i-1)
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endif
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!$OMP END PARALLEL
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call end_parallel_job(zmq_to_qp_run_socket, 'davidson')
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@ -393,7 +402,6 @@ end subroutine
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subroutine davidson_miniserver_run()
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use f77_zmq
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implicit none
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integer(ZMQ_PTR) context
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integer(ZMQ_PTR) responder
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character*(64) address
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character(len=:), allocatable :: buffer
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@ -402,8 +410,7 @@ subroutine davidson_miniserver_run()
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allocate (character(len=20) :: buffer)
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address = 'tcp://*:11223'
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context = f77_zmq_ctx_new()
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responder = f77_zmq_socket(context, ZMQ_REP)
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responder = f77_zmq_socket(zmq_context, ZMQ_REP)
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rc = f77_zmq_bind(responder,address)
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do
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@ -419,7 +426,6 @@ subroutine davidson_miniserver_run()
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enddo
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rc = f77_zmq_close(responder)
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rc = f77_zmq_ctx_destroy(context)
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end subroutine
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@ -427,21 +433,20 @@ subroutine davidson_miniserver_end()
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implicit none
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use f77_zmq
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integer(ZMQ_PTR) context
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integer(ZMQ_PTR) requester
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character*(64) address
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integer rc
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character*(64) buf
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address = trim(qp_run_address)//':11223'
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context = f77_zmq_ctx_new()
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requester = f77_zmq_socket(context, ZMQ_REQ)
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requester = f77_zmq_socket(zmq_context, ZMQ_REQ)
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rc = f77_zmq_connect(requester,address)
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rc = f77_zmq_send(requester, "end", 3, 0)
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rc = f77_zmq_recv(requester, buf, 3, 0)
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rc = f77_zmq_send(requester, "end", 3, ZMQ_NOBLOCK)
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if (rc > 0) then
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rc = f77_zmq_recv(requester, buf, 3, 0)
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endif
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rc = f77_zmq_close(requester)
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rc = f77_zmq_ctx_destroy(context)
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end subroutine
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@ -449,7 +454,6 @@ subroutine davidson_miniserver_get()
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implicit none
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use f77_zmq
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integer(ZMQ_PTR) context
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integer(ZMQ_PTR) requester
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character*(64) address
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character*(20) buffer
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@ -457,8 +461,7 @@ subroutine davidson_miniserver_get()
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address = trim(qp_run_address)//':11223'
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context = f77_zmq_ctx_new()
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requester = f77_zmq_socket(context, ZMQ_REQ)
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requester = f77_zmq_socket(zmq_context, ZMQ_REQ)
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rc = f77_zmq_connect(requester,address)
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rc = f77_zmq_send(requester, "Hello", 5, 0)
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@ -469,9 +472,7 @@ subroutine davidson_miniserver_get()
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TOUCH dav_det dav_ut
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rc = f77_zmq_close(requester)
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rc = f77_zmq_ctx_destroy(context)
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touch dav_det dav_ut
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end subroutine
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@ -249,7 +249,7 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
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call davidson_init(handler)
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do sh=shortcut(0,1),1,-1
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workload += (shortcut(sh+1,1) - shortcut(sh,1))**2
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if(workload > 1000000) then
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if(workload > 100000) then
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blocke = sh
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call davidson_add_task(handler, blocke, blockb)
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blockb = sh-1
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@ -258,51 +258,51 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
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enddo
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if(blockb > 0) call davidson_add_task(handler, 1, blockb)
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call davidson_run(handler, v_0, s_0)
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(i,hij,s2,j,k,jj,vt,st,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
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!$OMP SHARED(n,keys_tmp,ut,Nint,v_0,s_0,sorted,shortcut,sort_idx,version,N_st,N_st_8)
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allocate(vt(N_st_8,n),st(N_st_8,n))
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Vt = 0.d0
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St = 0.d0
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!$OMP DO SCHEDULE(dynamic)
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do sh=1,shortcut(0,2)
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do i=shortcut(sh,2),shortcut(sh+1,2)-1
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org_i = sort_idx(i,2)
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do j=shortcut(sh,2),i-1
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org_j = sort_idx(j,2)
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ext = 0
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do ni=1,Nint
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ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
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end do
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if(ext == 4) then
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call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
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call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
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do istate=1,n_st
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vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
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vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
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st (istate,org_i) = st (istate,org_i) + s2*ut(istate,org_j)
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st (istate,org_j) = st (istate,org_j) + s2*ut(istate,org_i)
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enddo
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end if
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end do
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end do
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enddo
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!$OMP END DO NOWAIT
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!$OMP CRITICAL
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do istate=1,N_st
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do i=n,1,-1
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v_0(i,istate) = v_0(i,istate) + vt(istate,i)
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s_0(i,istate) = s_0(i,istate) + st(istate,i)
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enddo
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enddo
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!$OMP END CRITICAL
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!$OMP SHARED(n,keys_tmp,ut,Nint,v_0,s_0,sorted,shortcut,sort_idx,version,N_st,N_st_8)
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deallocate(vt,st)
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allocate(vt(N_st_8,n),st(N_st_8,n))
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Vt = 0.d0
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St = 0.d0
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!$OMP DO SCHEDULE(dynamic)
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do sh=1,shortcut(0,2)
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do i=shortcut(sh,2),shortcut(sh+1,2)-1
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org_i = sort_idx(i,2)
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do j=shortcut(sh,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,Nint
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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 (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
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call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
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do istate=1,n_st
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vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
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vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
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st (istate,org_i) = st (istate,org_i) + s2*ut(istate,org_j)
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st (istate,org_j) = st (istate,org_j) + s2*ut(istate,org_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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enddo
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!$OMP END DO NOWAIT
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!$OMP CRITICAL
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do istate=1,N_st
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do i=n,1,-1
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v_0(i,istate) = v_0(i,istate) + vt(istate,i)
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s_0(i,istate) = s_0(i,istate) + st(istate,i)
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enddo
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enddo
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!$OMP END CRITICAL
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deallocate(vt,st)
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!$OMP END PARALLEL
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do istate=1,N_st
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@ -311,6 +311,7 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
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s_0(i,istate) = s_0(i,istate) + s2_jj(i)* u_0(i,istate)
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enddo
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enddo
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deallocate (shortcut, sort_idx, sorted, version)
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end
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78
src/Utils/transpose.irp.f
Normal file
78
src/Utils/transpose.irp.f
Normal file
@ -0,0 +1,78 @@
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!DIR$ attributes forceinline :: transpose
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recursive subroutine transpose(A,LDA,B,LDB,d1,d2)
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implicit none
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BEGIN_DOC
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! Transpose input matrix A into output matrix B
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END_DOC
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integer, intent(in) :: d1, d2, LDA, LDB
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real, intent(in) :: A(LDA,d2)
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real, intent(out) :: B(LDB,d1)
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integer :: i,j,k, mod_align
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if ( d2 < 32 ) then
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do j=1,d1
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!DIR$ LOOP COUNT (16)
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do i=1,d2
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B(i,j ) = A(j ,i)
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enddo
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enddo
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return
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else if (d1 > d2) then
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!DIR$ forceinline
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k=d1/2
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!DIR$ forceinline recursive
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call transpose(A(1,1),LDA,B(1,1),LDB,k,d2)
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!DIR$ forceinline recursive
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call transpose(A(k+1,1),LDA,B(1,k+1),LDB,d1-k,d2)
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return
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else
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!DIR$ forceinline
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k=d2/2
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!DIR$ forceinline recursive
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call transpose(A(1,k+1),LDA,B(k+1,1),LDB,d1,d2-k)
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!DIR$ forceinline recursive
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call transpose(A(1,1),LDA,B(1,1),LDB,d1,k)
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return
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endif
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end
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!DIR$ attributes forceinline :: dtranspose
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recursive subroutine dtranspose(A,LDA,B,LDB,d1,d2)
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implicit none
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BEGIN_DOC
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! Transpose input matrix A into output matrix B
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END_DOC
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integer, intent(in) :: d1, d2, LDA, LDB
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double precision, intent(in) :: A(LDA,d2)
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double precision, intent(out) :: B(LDB,d1)
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integer :: i,j,k, mod_align
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if ( d2 < 32 ) then
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do j=1,d1
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!DIR$ LOOP COUNT (16)
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do i=1,d2
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B(i,j ) = A(j ,i)
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enddo
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enddo
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return
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else if (d1 > d2) then
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!DIR$ forceinline
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k=d1/2
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!DIR$ forceinline recursive
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call dtranspose(A(1,1),LDA,B(1,1),LDB,k,d2)
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!DIR$ forceinline recursive
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call dtranspose(A(k+1,1),LDA,B(1,k+1),LDB,d1-k,d2)
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return
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else
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!DIR$ forceinline
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k=d2/2
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!DIR$ forceinline recursive
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call dtranspose(A(1,k+1),LDA,B(k+1,1),LDB,d1,d2-k)
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!DIR$ forceinline recursive
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call dtranspose(A(1,1),LDA,B(1,1),LDB,d1,k)
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return
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endif
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end
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