Fixed parallel SBK

plugins/dress_zmq/dress_stoch_routines.irp.f

@@ -298,6 +298,10 @@ subroutine ZMQ_dress(E, dress, delta_out, delta_s2_out, relative_error)
         stop 'Unable to put threshold_generators on ZMQ server'
       endif
 
+      if (zmq_put_int(zmq_to_qp_run_socket, 1, 'ending', (-1)) == -1) then
+        stop 'Unable to put initial ending'
+      endif
+
 
 
       call write_int(6,pt2_n_tasks_max,'Max number of task fragments')
@@ -551,7 +555,10 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
       if(do_exit .and. (dabs(error) / (1.d-20 + dabs(avg) ) <= relative_error)) then 
         integer, external :: zmq_put_dvector
         integer, external :: zmq_put_int
-        i= zmq_put_int(zmq_to_qp_run_socket, worker_id, 'ending', (m-1))
+        do while (zmq_put_int(zmq_to_qp_run_socket, worker_id, 'ending', (m-1)) == -1) 
+          print *,  'Unable to put ending. Retrying...'
+          call sleep(1)
+        enddo
         exit
       end if
     else

plugins/dress_zmq/run_dress_slave.irp.f

@@ -37,7 +37,7 @@ subroutine run_dress_slave(thread,iproce,energy)
 !  integer(kind=OMP_LOCK_KIND) :: lck_sto(dress_N_cp)
   double precision :: fac
   integer :: ending, ending_tmp
-  integer, external :: zmq_get_dvector, zmq_get_int
+  integer, external :: zmq_get_dvector, zmq_get_int_nompi
 ! double precision, external :: omp_get_wtime
   double precision :: time, time0
   integer :: ntask_tbd, task_tbd(Nproc), i_gen_tbd(Nproc), subset_tbd(Nproc)
@@ -80,6 +80,7 @@ subroutine run_dress_slave(thread,iproce,energy)
   zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
   zmq_socket_push      = new_zmq_push_socket(thread)
   integer, external :: connect_to_taskserver
+  !$OMP CRITICAL
   if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
     print *,  irp_here, ': Unable to connect to task server'
     stop -1
@@ -97,9 +98,23 @@ subroutine run_dress_slave(thread,iproce,energy)
   if(iproc==1) then
     call push_dress_results(zmq_socket_push, 0, 0, edI_task, edI_index, breve_delta_m, task_buf, ntask_buf)
   end if
+  !$OMP END CRITICAL
 
   m=0
+  !$OMP MASTER
+  IRP_IF MPI_DEBUG
+    print *,  irp_here, mpi_rank
+    call MPI_BARRIER(MPI_COMM_WORLD, ierr)
+  IRP_ENDIF
+  IRP_IF MPI
+    integer :: ierr
+    include 'mpif.h'
+    call MPI_BARRIER(MPI_COMM_WORLD,ierr)
+  IRP_ENDIF
+  !$OMP END MASTER
+
   !$OMP BARRIER
+
   do while( (cp_done > cp_sent) .or. (m /= dress_N_cp+1) )
     !$OMP CRITICAL (send)
     if(ntask_tbd == 0) then
@@ -119,9 +134,10 @@ subroutine run_dress_slave(thread,iproce,energy)
       ntask_tbd -= 1
     else
       m = dress_N_cp + 1
-      if (zmq_get_int(zmq_to_qp_run_socket, worker_id, "ending", ending_tmp) /= -1) then
+      do while (zmq_get_int_nompi(zmq_to_qp_run_socket, worker_id, "ending", ending) == -1)
-        ending = ending_tmp
+        print *,  'unable to get ending. Retrying....'
-      endif
+        call sleep(1)
+      enddo
     end if
     will_send = 0
     
@@ -207,15 +223,17 @@ subroutine run_dress_slave(thread,iproce,energy)
     end if
   end do
 
-  !$OMP BARRIER
    if(ntask_buf /= 0) then
      call push_dress_results(zmq_socket_push, 0, 0, edI_task, edI_index, breve_delta_m, task_buf, ntask_buf)
      ntask_buf = 0
    end if
+   !$OMP BARRIER
 
-   !$OMP SINGLE
+   !$OMP MASTER
    if(purge_task_id /= 0) then
-      do while (zmq_get_int(zmq_to_qp_run_socket, worker_id, "ending", ending) == -1)
+      ending = -1
+      do while (ending == -1) 
+        i = zmq_get_int_nompi(zmq_to_qp_run_socket, worker_id, "ending", ending) 
         call sleep(1)
       enddo
 
@@ -250,8 +268,20 @@ subroutine run_dress_slave(thread,iproce,energy)
       call push_dress_results(zmq_socket_push, -will_send, sum_f, edI_task, edI_index, breve_delta_m, task_buf, 1)
    end if
    
-  !$OMP END SINGLE
+  !$OMP END MASTER
+  !$OMP BARRIER
 
+  !$OMP MASTER
+  IRP_IF MPI_DEBUG
+    print *,  irp_here, mpi_rank
+    call MPI_BARRIER(MPI_COMM_WORLD, ierr)
+  IRP_ENDIF
+  IRP_IF MPI
+    call MPI_BARRIER(MPI_COMM_WORLD,ierr)
+  IRP_ENDIF
+  !$OMP END MASTER
+
+  !$OMP CRITICAL
   integer, external :: disconnect_from_taskserver
   if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then
     print *,  irp_here, ': Unable to disconnect from task server'
@@ -259,6 +289,8 @@ subroutine run_dress_slave(thread,iproce,energy)
   endif
   call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
   call end_zmq_push_socket(zmq_socket_push,thread)
+  !$OMP END CRITICAL
+
   !$OMP END PARALLEL
 !  do i=0,dress_N_cp+1
 !    call omp_destroy_lock(lck_sto(i))

plugins/shiftedbk/selection_buffer.irp.f

@@ -1,244 +0,0 @@
-
-subroutine create_selection_buffer(N, siz_, res)
-  use selection_types
-  implicit none
-
-  integer, intent(in) :: N, siz_
-  type(selection_buffer), intent(out) :: res
-
-  integer :: siz
-  siz = max(siz_,1)
-  allocate(res%det(N_int, 2, siz), res%val(siz))
-
-  res%val(:) = 0d0
-  res%det(:,:,:) = 0_8
-  res%N = N
-  res%mini = 0d0
-  res%cur = 0
-end subroutine
-
-subroutine delete_selection_buffer(b)
-  use selection_types
-  implicit none
-  type(selection_buffer), intent(inout) :: b
-  if (associated(b%det)) then
-    deallocate(b%det)
-  endif
-  if (associated(b%val)) then
-    deallocate(b%val)
-  endif
-end
-
-  
-subroutine add_to_selection_buffer(b, det, val)
-  use selection_types
-  implicit none
-
-  type(selection_buffer), intent(inout) :: b
-  integer(bit_kind), intent(in) :: det(N_int, 2)
-  double precision, intent(in) :: val
-  integer :: i
-
-  if(b%N > 0 .and. val <= b%mini) then
-    b%cur += 1
-    b%det(1:N_int,1:2,b%cur) = det(1:N_int,1:2)
-    b%val(b%cur) = val
-    if(b%cur == size(b%val)) then
-      call sort_selection_buffer(b)
-    end if
-  end if
-end subroutine
-
-subroutine merge_selection_buffers(b1, b2)
-  use selection_types
-  implicit none
-  BEGIN_DOC
-! Merges the selection buffers b1 and b2 into b2
-  END_DOC
-  type(selection_buffer), intent(inout) :: b1
-  type(selection_buffer), intent(inout) :: b2
-  integer(bit_kind), pointer     :: detmp(:,:,:)
-  double precision, pointer      :: val(:)
-  integer                        :: i, i1, i2, k, nmwen
-  if (b1%cur == 0) return
-  do while (b1%val(b1%cur) > b2%mini)
-    b1%cur = b1%cur-1
-    if (b1%cur == 0) then
-      return
-    endif
-  enddo
-  nmwen = min(b1%N, b1%cur+b2%cur)
-  allocate( val(size(b1%val)), detmp(N_int, 2, size(b1%det,3)) )
-  i1=1
-  i2=1
-  do i=1,nmwen
-    if ( (i1 > b1%cur).and.(i2 > b2%cur) ) then
-      exit 
-    else if (i1 > b1%cur) then
-        val(i) = b2%val(i2)
-        detmp(1:N_int,1,i) = b2%det(1:N_int,1,i2)
-        detmp(1:N_int,2,i) = b2%det(1:N_int,2,i2)
-        i2=i2+1
-    else if (i2 > b2%cur) then
-        val(i) = b1%val(i1)
-        detmp(1:N_int,1,i) = b1%det(1:N_int,1,i1)
-        detmp(1:N_int,2,i) = b1%det(1:N_int,2,i1)
-        i1=i1+1
-    else
-      if (b1%val(i1) <= b2%val(i2)) then
-        val(i) = b1%val(i1)
-        detmp(1:N_int,1,i) = b1%det(1:N_int,1,i1)
-        detmp(1:N_int,2,i) = b1%det(1:N_int,2,i1)
-        i1=i1+1
-      else
-        val(i) = b2%val(i2)
-        detmp(1:N_int,1,i) = b2%det(1:N_int,1,i2)
-        detmp(1:N_int,2,i) = b2%det(1:N_int,2,i2)
-        i2=i2+1
-      endif
-    endif
-  enddo
-  deallocate(b2%det, b2%val)
-  do i=nmwen+1,b2%N
-    val(i) = 0.d0
-    detmp(1:N_int,1:2,i) = 0_bit_kind
-  enddo
-  b2%det => detmp
-  b2%val => val
-  b2%mini = min(b2%mini,b2%val(b2%N))
-  b2%cur = nmwen
-end
-
-
-subroutine sort_selection_buffer(b)
-  use selection_types
-  implicit none
-
-  type(selection_buffer), intent(inout) :: b
-  integer, allocatable :: iorder(:)
-  integer(bit_kind), pointer :: detmp(:,:,:)
-  integer :: i, nmwen
-  logical, external :: detEq
-  if (b%N == 0 .or. b%cur == 0) return
-  nmwen = min(b%N, b%cur)
-
-  allocate(iorder(b%cur), detmp(N_int, 2, size(b%det,3)))
-  do i=1,b%cur
-    iorder(i) = i
-  end do
-  call dsort(b%val, iorder, b%cur)
-  do i=1, nmwen
-    detmp(1:N_int,1,i) = b%det(1:N_int,1,iorder(i))
-    detmp(1:N_int,2,i) = b%det(1:N_int,2,iorder(i))
-  end do
-  deallocate(b%det,iorder)
-  b%det => detmp
-  b%mini = min(b%mini,b%val(b%N))
-  b%cur = nmwen
-end subroutine
-
-
-
-subroutine truncate_to_mini(b)
-  use selection_types
-  implicit none
-
-  type(selection_buffer), intent(inout) :: b
-  
-  do
-    if(b%cur == 0) exit
-    if(b%val(b%cur) <= b%mini) exit
-    b%cur -= 1
-  end do
-end subroutine
-
-
-
-
-
-subroutine unique_selection_buffer(b)
-  use selection_types
-  implicit none
-  BEGIN_DOC
-! Removes duplicate determinants in the selection buffer
-  END_DOC
-  type(selection_buffer), intent(inout) :: b
-  integer, allocatable :: iorder(:)
-  integer(bit_kind), pointer :: detmp(:,:,:)
-  double precision, pointer      :: val(:)
-  integer                        :: i,j,k
-  integer(bit_kind), allocatable :: bit_tmp(:)
-  logical,allocatable            :: duplicate(:)
-
-  logical :: found_duplicates
-  integer*8, external :: det_search_key
-
-  if (b%N == 0 .or. b%cur == 0) return
-  allocate (duplicate(b%cur), val(size(b%val)), detmp(N_int, 2, size(b%val)), bit_tmp(b%cur))
-  call sort_dets_by_det_search_key(b%cur, b%det, b%val, detmp, val, 1) 
-
-  deallocate(b%det, b%val)
-  do i=b%cur+1,b%N
-    val(i) = 0.d0
-    detmp(1:N_int,1:2,i) = 0_bit_kind
-  enddo
-  b%det => detmp
-  b%val => val
-
-  do i=1,b%cur
-    bit_tmp(i) = det_search_key(b%det(1,1,i),N_int)
-    duplicate(i) = .False.
-  enddo
-
-  do i=1,b%cur-1
-    if (duplicate(i)) then
-      cycle
-    endif
-    j = i+1
-    do while (bit_tmp(j)==bit_tmp(i))
-      if (duplicate(j)) then
-        j += 1
-        if (j > b%cur) then
-          exit
-        else
-          cycle
-        endif
-      endif
-      duplicate(j) = .True.
-      do k=1,N_int
-        if ( (b%det(k,1,i) /= b%det(k,1,j) ) &
-        .or. (b%det(k,2,i) /= b%det(k,2,j) ) ) then
-          duplicate(j) = .False.
-          exit
-        endif
-      enddo
-      j += 1
-      if (j > b%cur) then
-        exit
-      endif
-    enddo
-  enddo
-
-  found_duplicates = .False.
-  do i=1,b%cur
-    if (duplicate(i)) then
-      found_duplicates = .True.
-      exit
-    endif
-  enddo
-
-  if (found_duplicates) then
-    k=0
-    do i=1,N_det
-      if (.not.duplicate(i)) then
-        k += 1
-        b%det(:,:,k) = b%det(:,:,i)
-        b%val(k)  = b%val(i)
-      endif
-    enddo
-    b%cur = k
-  endif
-  deallocate (duplicate,bit_tmp)
-end
-
-

src/ZMQ/put_get.irp.f

@@ -599,6 +599,67 @@ integer function zmq_get_int(zmq_to_qp_run_socket, worker_id, name, x)
 
   10 continue
 
+  IRP_IF MPI_DEBUG
+    print *,  irp_here, mpi_rank
+    call MPI_BARRIER(MPI_COMM_WORLD, ierr)
+  IRP_ENDIF
+  IRP_IF MPI
+    integer :: ierr
+    include 'mpif.h'
+    call MPI_BCAST (zmq_get_int, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
+    if (ierr /= MPI_SUCCESS) then
+      print *,  irp_here//': Unable to broadcast zmq_get_i8matrix'
+      stop -1
+    endif
+    call MPI_BARRIER(MPI_COMM_WORLD,ierr)
+    call MPI_BCAST (x, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
+    if (ierr /= MPI_SUCCESS) then
+      print *,  irp_here//': Unable to broadcast zmq_get_i8matrix'
+      stop -1
+    endif
+  IRP_ENDIF
+
+end
+
+
+integer function zmq_get_int_nompi(zmq_to_qp_run_socket, worker_id, name, x)
+  use f77_zmq
+  implicit none
+  BEGIN_DOC
+! Get a vector of integers from the qp_run scheduler
+  END_DOC
+  integer(ZMQ_PTR), intent(in)   :: zmq_to_qp_run_socket
+  integer, intent(in)            :: worker_id
+  character*(*), intent(in)      :: name
+  integer, intent(out)           :: x
+  integer                        :: rc
+  character*(256)                :: msg
+
+  PROVIDE zmq_state
+  ! Success
+  zmq_get_int_nompi = 0
+
+  write(msg,'(A,1X,I8,1X,A200)') 'get_data '//trim(zmq_state), worker_id, name
+  rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0)
+  if (rc /= len(trim(msg))) then
+    zmq_get_int_nompi = -1
+    go to 10
+  endif
+
+  rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0)
+  if (msg(1:14) /= 'get_data_reply') then
+    zmq_get_int_nompi = -1
+    go to 10
+  endif
+
+  rc = f77_zmq_recv(zmq_to_qp_run_socket,x,4,0)
+  if (rc /= 4) then
+    zmq_get_int_nompi = -1
+    go to 10
+  endif
+
+  10 continue
+
 end