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Asyc Fortran I/O
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@ -31,12 +31,12 @@ END_PROVIDER
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integer*8 :: ndim8
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integer :: rank
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double precision :: tau, tau2
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double precision, pointer :: L(:,:), Delta(:,:)
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double precision, pointer :: L(:,:)
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double precision :: s
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double precision :: dscale, dscale_tmp
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double precision, allocatable :: D(:), Ltmp_p(:,:), Ltmp_q(:,:), D_sorted(:), Delta_col(:)
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double precision, allocatable :: D(:), Ltmp_p(:,:), Ltmp_q(:,:), D_sorted(:), Delta_col(:), Delta(:,:)
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integer, allocatable :: addr1(:), addr2(:)
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integer*8, allocatable :: Lset(:), Dset(:), addr3(:)
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logical, allocatable :: computed(:)
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@ -66,7 +66,7 @@ END_PROVIDER
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integer :: fd(2)
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logical :: delta_on_disk
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integer :: dgemm_block_size, nqq
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double precision, allocatable :: dgemm_buffer1(:,:), dgemm_buffer2(:,:)
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double precision, allocatable :: dgemm_buffer1(:,:), dgemm_buffer2(:,:), dgemm_buffer3(:,:)
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PROVIDE nproc
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PROVIDE nucl_coord ao_two_e_integral_schwartz
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@ -230,7 +230,7 @@ END_PROVIDER
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stop -1
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endif
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if (s > 0.1d0) then
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if (s > 0.3d0) then
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exit
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endif
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@ -245,13 +245,16 @@ END_PROVIDER
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+ np*memory_of_double(nq) &! Delta(np,nq)
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+ (np+nq)*memory_of_double(block_size) ! Ltmp_p(np,block_size) + Ltmp_q(nq,block_size)
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if (mem > qp_max_mem) then
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call mmap(trim(ezfio_work_dir)//'cholesky_delta', (/ np*1_8, nq*1_8 /), 8, fd(2), .False., .True., c_pointer(2))
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call c_f_pointer(c_pointer(2), Delta, (/ np, nq /))
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! Deleting the file while it is open makes the file invisible on the filesystem,
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! and automatically deleted, even if the program crashes
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if (1.1*mem > qp_max_mem) then
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! call mmap(trim(ezfio_work_dir)//'cholesky_delta', (/ np*1_8, nq*1_8 /), 8, fd(2), .False., .True., c_pointer(2))
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! call c_f_pointer(c_pointer(2), Delta, (/ np, nq /))
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! ! Deleting the file while it is open makes the file invisible on the filesystem,
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! ! and automatically deleted, even if the program crashes
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iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_delta', 'R')
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close(iunit,status='delete')
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open(unit=iunit, access='DIRECT', form='UNFORMATTED', RECL=(np+1)*8, &
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ASYNCHRONOUS='YES', file=trim(ezfio_work_dir)//'cholesky_delta')
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delta_on_disk = .True.
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else
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allocate(Delta(np,nq))
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@ -303,15 +306,18 @@ END_PROVIDER
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!$OMP END PARALLEL
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PROVIDE nproc
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if (N>0) then
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if (delta_on_disk) then
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if (delta_on_disk) then
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dgemm_block_size = nproc*4
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allocate (dgemm_buffer1(np,dgemm_block_size))
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allocate (dgemm_buffer3(np,dgemm_block_size))
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allocate (dgemm_buffer2(dgemm_block_size,N))
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if (N>0) then
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! Blocking improves I/O performance
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dgemm_block_size = nproc*4
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allocate (dgemm_buffer1(np,dgemm_block_size))
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allocate (dgemm_buffer2(dgemm_block_size,N))
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do jj=1,nq,dgemm_block_size
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@ -325,34 +331,55 @@ END_PROVIDER
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enddo
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!$OMP END PARALLEL DO
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call dgemm('N', 'T', np, nqq, N, 1.d0, &
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print *, np, nq, jj, nqq, N
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call dgemm('N', 'T', np, nqq, N, -1.d0, &
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Ltmp_p, np, dgemm_buffer2, dgemm_block_size, 0.d0, dgemm_buffer1, np)
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!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(q)
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wait(iunit)
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dgemm_buffer3(:,:) = dgemm_buffer1(:,:)
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! !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(q)
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do q=jj,jj+nqq-1
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Delta(:,q) = - dgemm_buffer1(:, q-jj+1)
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write(iunit, ASYNCHRONOUS='YES', rec=q) dgemm_buffer3(1:np, q-jj+1)
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enddo
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!$OMP END PARALLEL DO
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! !$OMP END PARALLEL DO
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enddo
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deallocate(dgemm_buffer1, dgemm_buffer2)
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print *, 'ok1'
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else
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call dgemm('N', 'T', np, nq, N, -1.d0, &
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Ltmp_p(1,1), np, Ltmp_q(1,1), nq, 0.d0, Delta, np)
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dgemm_buffer1(1:np,1) = 0.d0
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! !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(q)
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do q=1,nq
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write(iunit, ASYNCHRONOUS='YES', rec=q) dgemm_buffer1(1:np, 1)
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enddo
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! !$OMP END PARALLEL DO
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endif
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deallocate(dgemm_buffer1, dgemm_buffer2)
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if (delta_on_disk) wait(iunit)
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deallocate(dgemm_buffer3)
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else
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!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(q,j)
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do q=1,nq
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Delta(:,q) = 0.d0
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enddo
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!$OMP END PARALLEL DO
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if (N>0) then
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call dgemm('N', 'T', np, nq, N, -1.d0, &
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Ltmp_p(1,1), np, Ltmp_q(1,1), nq, 0.d0, Delta, np)
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else
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!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(q,j)
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do q=1,nq
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Delta(:,q) = 0.d0
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enddo
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!$OMP END PARALLEL DO
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endif
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endif
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@ -383,25 +410,40 @@ END_PROVIDER
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do jj=1,nq,dgemm_block_size
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nqq = min(nq, jj+dgemm_block_size-1) - jj + 1
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!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(q,ii)
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!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(q,ii)
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!$OMP DO
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do ii=1,block_size
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do q=jj,jj+nqq-1
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dgemm_buffer2(q-jj+1,ii) = Ltmp_q(q,ii)
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enddo
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enddo
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!$OMP END PARALLEL DO
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!$OMP END DO
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!$OMP END PARALLEL
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call dgemm('N', 'T', np, nqq, block_size, 1.d0, &
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Ltmp_p(1,1), np, dgemm_buffer2, dgemm_block_size, 0.d0, dgemm_buffer1, np)
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!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(q)
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! !$OMP DO
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do q=jj,jj+nqq-1
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Delta(:,q) = Delta(:,q) - dgemm_buffer1(:, q-jj+1)
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read(iunit, rec=q) dgemm_buffer1(1:np, q-jj+1)
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enddo
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!$OMP END PARALLEL DO
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! !$OMP END DO
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print *, np, nq, jj, nqq, block_size
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call dgemm('N', 'T', np, nqq, block_size, -1.d0, &
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Ltmp_p(1,1), np, dgemm_buffer2, dgemm_block_size, 1.d0, dgemm_buffer1, np)
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wait(iunit)
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dgemm_buffer3 = dgemm_buffer1
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! !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(q)
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do q=jj,jj+nqq-1
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write(iunit, ASYNCHRONOUS='YES', rec=q) dgemm_buffer3(:, q-jj+1)
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enddo
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! !$OMP END PARALLEL DO
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enddo
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print *, 'ok'
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deallocate(dgemm_buffer1, dgemm_buffer2)
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wait(iunit)
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deallocate(dgemm_buffer3)
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else
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@ -427,11 +469,20 @@ END_PROVIDER
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enddo
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iblock = iblock+1
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!$OMP PARALLEL DO PRIVATE(p)
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do p=1,np
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Ltmp_p(p,iblock) = Delta(p,dj)
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enddo
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!$OMP END PARALLEL DO
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if (delta_on_disk) then
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read(iunit,rec=dj) Ltmp_p(1:np,iblock)
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else
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!$OMP PARALLEL DO PRIVATE(p)
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do p=1,np
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Ltmp_p(p,iblock) = Delta(p,dj)
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enddo
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!$OMP END PARALLEL DO
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endif
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if (.not.computed(dj)) then
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m = dj
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@ -463,12 +514,26 @@ END_PROVIDER
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!$OMP END PARALLEL DO
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endif
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!$OMP PARALLEL DO PRIVATE(p)
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do p=1,np
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Ltmp_p(p,iblock) = Ltmp_p(p,iblock) + Delta_col(p)
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Delta(p,dj) = Ltmp_p(p,iblock)
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enddo
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!$OMP END PARALLEL DO
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if (delta_on_disk) then
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!$OMP PARALLEL DO PRIVATE(p)
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do p=1,np
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Ltmp_p(p,iblock) = Ltmp_p(p,iblock) + Delta_col(p)
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enddo
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!$OMP END PARALLEL DO
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write(iunit, ASYNCHRONOUS='YES', rec=dj) Ltmp_p(1:np,iblock)
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else
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!$OMP PARALLEL DO PRIVATE(p)
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do p=1,np
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Ltmp_p(p,iblock) = Ltmp_p(p,iblock) + Delta_col(p)
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Delta(p,dj) = Ltmp_p(p,iblock)
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enddo
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!$OMP END PARALLEL DO
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endif
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computed(dj) = .True.
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endif
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@ -512,7 +577,7 @@ END_PROVIDER
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deallocate(Ltmp_q)
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deallocate(computed)
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if (delta_on_disk) then
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call munmap( (/ np*1_8, nq*1_8 /), 8, fd(2), c_pointer(2) )
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close(iunit, status='delete')
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else
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deallocate(Delta)
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endif
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@ -40,7 +40,7 @@ void* mmap_fortran(char* filename, size_t bytes, int* file_descr, int read_only,
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exit(EXIT_FAILURE);
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}
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result = write(fd, "", 1);
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result = write(fd, " ", 1);
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if (result != 1) {
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close(fd);
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printf("%s:\n", filename);
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@ -49,7 +49,10 @@ void* mmap_fortran(char* filename, size_t bytes, int* file_descr, int read_only,
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}
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if (single_node == 1) {
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map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_PRIVATE | MAP_POPULATE | MAP_NONBLOCK, fd, 0);
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map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_PRIVATE | MAP_POPULATE | MAP_NONBLOCK | MAP_NORESERVE, fd, 0);
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if (map == MAP_FAILED) {
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map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_PRIVATE, fd, 0);
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}
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} else {
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map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_SHARED, fd, 0);
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}
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