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Use OpenMP named critical sections and nowait

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- Named criticals in an attempt to slightly reduce contention (qs_tensors.F).
- Rely on NOWAIT to omit implicit barriers when unnecessary.
This commit is contained in:
Hans Pabst 2025-09-11 14:55:10 +02:00
parent dd06dd4b38
commit c564feb569
2 changed files with 12 additions and 12 deletions
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8
src/dbt/dbt_reshape_ops.F
View file

@ -165,7 +165,7 @@ CONTAINS
CALL dbt_communicate_buffer(mp_comm, buffer_recv, buffer_send)
!$OMP BARRIER
!$OMP DO
!$OMP DO NOWAIT
DO iproc = 0, numnodes - 1
DEALLOCATE (buffer_send(iproc)%blocks, buffer_send(iproc)%data)
END DO
@ -230,14 +230,14 @@ CONTAINS
!> \author Patrick Seewald
! **************************************************************************************************
SUBROUTINE dbt_communicate_buffer(mp_comm, buffer_recv, buffer_send)
TYPE(mp_comm_type), INTENT(IN) :: mp_comm
TYPE(mp_comm_type), INTENT(IN) :: mp_comm
TYPE(block_buffer_type), DIMENSION(0:), INTENT(INOUT) :: buffer_recv, buffer_send
CHARACTER(LEN=*), PARAMETER :: routineN = 'dbt_communicate_buffer'
INTEGER :: iproc, numnodes, &
rec_counter, send_counter, i
TYPE(mp_request_type), ALLOCATABLE, DIMENSION(:, :) :: req_array
TYPE(mp_request_type), ALLOCATABLE, DIMENSION(:, :) :: req_array
INTEGER :: handle
CALL timeset(routineN, handle)
@ -275,7 +275,7 @@ CONTAINS
!$OMP END MASTER
ELSE
!$OMP DO SCHEDULE(static)
!$OMP DO SCHEDULE(static) NOWAIT
DO i = 1, SIZE(buffer_send(0)%blocks, 1)
buffer_recv(0)%blocks(i, :) = buffer_send(0)%blocks(i, :)
END DO

16
src/qs_tensors.F
View file

@ -1496,7 +1496,7 @@ CONTAINS
END DO
CALL timeset(routineN//"_put_dbcsr", handle2)
!$OMP CRITICAL
!$OMP CRITICAL(qs_tensors_t3c_der_i)
sp = SHAPE(block_t_i(:, :, :, 1))
sp([2, 3, 1]) = sp
@ -1519,19 +1519,19 @@ CONTAINS
RESHAPE(block_t_k(:, :, :, i_xyz), SHAPE=sp, ORDER=[2, 3, 1]), &
summation=.TRUE.)
END DO
!$OMP END CRITICAL
!$OMP END CRITICAL(qs_tensors_t3c_der_i)
IF (nl_3c%sym == symmetric_jk) THEN
sp = SHAPE(block_t_j(:, :, :, 1))
sp([2, 3, 1]) = sp
!$OMP CRITICAL
!$OMP CRITICAL(qs_tensors_t3c_der_j)
DO i_xyz = 1, 3
IF (.NOT. block_j_not_zero(i_xyz)) CYCLE
CALL dbt_put_block(t3c_der_j(jcell, kcell, i_xyz), blk_idx, sp, &
RESHAPE(block_t_j(:, :, :, i_xyz), SHAPE=sp, ORDER=[2, 3, 1]), &
summation=.TRUE.)
END DO
!$OMP END CRITICAL
!$OMP END CRITICAL(qs_tensors_t3c_der_j)
END IF
CALL timestop(handle2)
@ -2635,7 +2635,7 @@ CONTAINS
END DO
IF (block_not_zero) THEN
!$OMP CRITICAL
!$OMP CRITICAL(qs_tensors_t3c)
CALL timeset(routineN//"_put_dbcsr", handle2)
IF (debug) THEN
CALL dbt_get_block(t3c(jcell, kcell), blk_idx, dummy_block_t, found=found)
@ -2649,7 +2649,7 @@ CONTAINS
RESHAPE(block_t, SHAPE=sp, ORDER=[2, 3, 1]), summation=.TRUE.)
CALL timestop(handle2)
!$OMP END CRITICAL
!$OMP END CRITICAL(qs_tensors_t3c)
END IF
DEALLOCATE (block_t)
@ -3462,10 +3462,10 @@ CONTAINS
!$OMP PRIVATE(iter,ind,offset,nblk,iblk)
CALL dbt_iterator_start(iter, tensor)
nblk = dbt_iterator_num_blocks(iter)
!$OMP CRITICAL
!$OMP CRITICAL(qs_tensors_offset)
offset = shared_offset
shared_offset = shared_offset + nblk
!$OMP END CRITICAL
!$OMP END CRITICAL(qs_tensors_offset)
DO iblk = 1, nblk
CALL dbt_iterator_next_block(iter, ind)
blk_indices(offset + iblk, :) = ind(:)