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More I/O in Cholesky
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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(:,:)
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double precision, pointer :: L(:,:), Delta(:,:)
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double precision :: s
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double precision :: dscale, dscale_tmp
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double precision, allocatable :: D(:), Delta(:,:), Ltmp_p(:,:), Ltmp_q(:,:), D_sorted(:)
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double precision, allocatable :: D(:), Ltmp_p(:,:), Ltmp_q(:,:), D_sorted(:), Delta_col(:)
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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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@ -52,7 +52,7 @@ END_PROVIDER
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double precision, external :: ao_two_e_integral
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integer :: block_size, iblock
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double precision :: mem
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double precision :: mem, mem0
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double precision, external :: memory_of_double, memory_of_int
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double precision, external :: memory_of_double8, memory_of_int8
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@ -64,8 +64,11 @@ END_PROVIDER
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type(c_ptr) :: c_pointer(2)
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integer :: fd(2)
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logical :: delta_on_disk
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call wall_time(wall0)
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! Will be reallocated at the end
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deallocate(cholesky_ao)
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if (read_ao_cholesky) then
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@ -82,11 +85,11 @@ END_PROVIDER
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PROVIDE nucl_coord ao_two_e_integral_schwartz
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call set_multiple_levels_omp(.False.)
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call resident_memory(mem0)
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rank_max = min(ndim8,274877906944_8/1_8/ndim8)
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call mmap(trim(ezfio_work_dir)//'cholesky_ao_tmp', (/ ndim8, rank_max /), 8, fd(1), .False., c_pointer(1))
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call c_f_pointer(c_pointer(1), L, (/ ndim8, rank_max /))
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!print *, 'rank_max/ndim8', dble(rank_max) / dble(ndim8)
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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_ao_tmp', 'R')
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@ -161,17 +164,8 @@ END_PROVIDER
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Dmax = D_sorted(1)
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! 2.
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dscale = tau2/Dmax
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do i8=1,ndim8
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if (D_sorted(i8) <= dscale) exit
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enddo
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mem = qp_max_mem+1
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do while ( (mem > qp_max_mem).and.(i8>1_8) )
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dscale = min(1.d0,dsqrt(tau2/(D_sorted(i8)*Dmax)))
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dscale = 1.d0
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dscale_tmp = dscale*dscale*Dmax
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! print *, 'dscale = ', dscale, dble(i8)/dble(ndim8)
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np8=0_8
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do p8=1,ndim8
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if ( dscale_tmp*D(p8) > tau2 ) then
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@ -179,14 +173,7 @@ END_PROVIDER
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Lset(np8) = p8
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endif
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enddo
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i8 = i8*3_8/4_8
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if (np8 > huge(1_4)/64_8) cycle
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np = np8
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! print *, 'np = ', np
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call resident_memory(mem)
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mem = mem &
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+ 0.1d0*np*memory_of_double(np) ! Delta(np,nq)
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enddo
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! 3.
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N = 0
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@ -218,13 +205,11 @@ END_PROVIDER
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enddo
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call resident_memory(mem)
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mem = mem &
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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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mem = mem0 &
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+ np*memory_of_double(nq)
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!print *, 'mem = ', mem
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if (mem > qp_max_mem) then
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if (mem > 300.d0) then ! 300GB max for Delta
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s = s*2.d0
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else
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exit
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@ -239,18 +224,33 @@ 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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exit
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endif
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enddo
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! d., e.
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mem = mem0 &
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+ memory_of_int(nq) &! computed(nq)
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+ np*memory_of_int(nq) &! computed(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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allocate(Delta(np,nq), stat=ierr)
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!print *, 'allocate : Delta(np,nq)', memory_of_double8(np*nq*1_8)
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if (ierr /= 0) then
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call print_memory_usage()
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print *, irp_here, ': allocation failed : (Delta(np,nq))'
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stop -1
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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., 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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delta_on_disk = .True.
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else
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allocate(Delta(np,nq))
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delta_on_disk = .False.
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endif
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print *, delta_on_disk
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allocate(Delta_col(np))
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allocate(Ltmp_p(np,block_size), stat=ierr)
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!print *, 'allocate : Ltmp_p(np,block_size)', memory_of_double8(np*block_size*1_8), np, block_size
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@ -272,18 +272,8 @@ END_PROVIDER
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allocate(computed(nq))
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!print *, 'allocate : computed(nq)', memory_of_int(nq)
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!print *, 'N, rank, block_size', N, rank, block_size
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!print *, 'p1'
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!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(p,q,j)
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do q=1,nq
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computed(q) = .False.
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do j=1,np
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Delta(j,q) = 0.d0
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enddo
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enddo
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!$OMP END PARALLEL DO
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!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(k,p,q,j)
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do k=1,N
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@ -295,6 +285,7 @@ END_PROVIDER
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!$OMP DO
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do q=1,nq
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computed(q) = .False.
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Ltmp_q(q,k) = L(Dset(q),k)
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enddo
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!$OMP END DO NOWAIT
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@ -302,10 +293,17 @@ END_PROVIDER
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!$OMP BARRIER
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!$OMP END PARALLEL
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!print *, 'p2', np, nq, N
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if (N>0) then
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call dgemm('N','T', np, nq, N, -1.d0, &
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Ltmp_p, np, Ltmp_q, nq, 1.d0, Delta, np)
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Ltmp_p, np, Ltmp_q, nq, 0.d0, Delta, np)
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else
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!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(q,j) SCHEDULE(static,1)
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do q=1,nq
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do j=1,np
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Delta(j,q) = 0.d0
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enddo
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enddo
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!$OMP END PARALLEL DO
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endif
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! f.
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@ -324,10 +322,8 @@ END_PROVIDER
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rank = N+j
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if (iblock == block_size) then
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!print *, 'dgemm', np, nq
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call dgemm('N','T',np,nq,block_size,-1.d0, &
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Ltmp_p, np, Ltmp_q, nq, 1.d0, Delta, np)
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iblock = 0
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endif
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@ -343,43 +339,51 @@ END_PROVIDER
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L(i8, rank) = 0.d0
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enddo
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iblock = iblock+1
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!$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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!$OMP END PARALLEL DO
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if (.not.computed(dj)) then
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m = dj
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if (do_direct_integrals) then
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!$OMP PARALLEL DO PRIVATE(k) SCHEDULE(dynamic,16)
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do k=np,1,-1
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!$OMP PARALLEL DO PRIVATE(k) SCHEDULE(dynamic,21)
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do k=1,np
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if (.not.ao_two_e_integral_zero( addr1(Lset(k)), addr1(Dset(m)),&
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addr2(Lset(k)), addr2(Dset(m)) ) ) then
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Delta(k,m) = Delta(k,m) + &
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Delta_col(k) = &
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ao_two_e_integral(addr1(Lset(k)), addr2(Lset(k)),&
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addr1(Dset(m)), addr2(Dset(m)))
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endif
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enddo
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!$OMP END PARALLEL DO
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else
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!$OMP PARALLEL DO PRIVATE(k) SCHEDULE(dynamic,16)
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do k=np,1,-1
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!$OMP PARALLEL DO PRIVATE(k) SCHEDULE(dynamic,21)
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do k=1,np
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if (.not.ao_two_e_integral_zero( addr1(Lset(k)), addr1(Dset(m)),&
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addr2(Lset(k)), addr2(Dset(m)) ) ) then
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Delta(k,m) = Delta(k,m) + &
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Delta_col(k) = &
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get_ao_two_e_integral( addr1(Lset(k)), addr1(Dset(m)),&
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addr2(Lset(k)), addr2(Dset(m)), ao_integrals_map)
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endif
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enddo
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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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computed(dj) = .True.
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endif
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iblock = iblock+1
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!print *, iblock
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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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! iv.
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if (iblock > 1) then
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!print *, 'dgemv', iblock
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call dgemv('N', np, iblock-1, -1.d0, Ltmp_p, np, Ltmp_q(dj,1), nq, 1.d0,&
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Ltmp_p(1,iblock), 1)
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endif
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@ -412,10 +416,15 @@ END_PROVIDER
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print '(I10, 4X, ES12.3)', rank, Qmax
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deallocate(Delta_col)
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deallocate(Ltmp_p)
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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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else
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deallocate(Delta)
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endif
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! i.
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N = rank
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@ -426,11 +435,8 @@ END_PROVIDER
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Dmax = max(Dmax, D(Lset(p)))
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enddo
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mem = qp_max_mem+1
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do while ( (mem > qp_max_mem).and.(i8>1_8) )
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dscale = min(1.d0,dsqrt(tau2/(D_sorted(i8)*Dmax)))
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dscale = 1.d0
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dscale_tmp = dscale*dscale*Dmax
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!print *, 'dscale = ', dscale, dble(i8)/dble(ndim8)
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np8=0_8
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do p8=1,ndim8
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if ( dscale_tmp*D(p8) > tau2 ) then
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@ -438,23 +444,7 @@ END_PROVIDER
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Lset(np8) = p8
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endif
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enddo
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i8 = i8*3_8/4_8
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if (np8 > huge(1_4)/64_8) cycle
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np = np8
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!print *, 'np = ', np
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call resident_memory(mem)
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mem = mem &
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+ 0.1d0*np*memory_of_double(np) ! Delta(np,nq)
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enddo
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if (np == 0) then
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call print_memory_usage()
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print *, 'Required peak memory: ', mem, 'Gb'
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call resident_memory(mem)
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print *, 'Already used memory: ', mem, 'Gb'
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print *, 'Not enough memory. Reduce cholesky threshold'
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stop -1
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endif
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enddo
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@ -480,7 +470,7 @@ END_PROVIDER
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enddo
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!$OMP END PARALLEL DO
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call munmap( (/ ndim8, ndim8 /), 8, fd(1), c_pointer(1) )
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call munmap( (/ ndim8, rank_max /), 8, fd(1), c_pointer(1) )
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cholesky_ao_num = rank
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