diff --git a/src/ao_two_e_ints/cholesky.irp.f b/src/ao_two_e_ints/cholesky.irp.f index cfd57050..daa29079 100644 --- a/src/ao_two_e_ints/cholesky.irp.f +++ b/src/ao_two_e_ints/cholesky.irp.f @@ -27,19 +27,22 @@ END_PROVIDER ! https://doi.org/10.1016/j.apnum.2011.10.001 : Page 4, Algorithm 1 END_DOC - integer :: rank, ndim + integer*8 :: ndim8 + integer :: rank double precision :: tau double precision, pointer :: L(:,:), L_old(:,:) double precision :: s - double precision, parameter :: dscale = 1.d0 + double precision :: dscale double precision, allocatable :: D(:), Delta(:,:), Ltmp_p(:,:), Ltmp_q(:,:) - integer, allocatable :: Lset(:), Dset(:), addr(:,:) + integer, allocatable :: addr1(:,:), addr2(:,:) + integer**, allocatable :: Lset(:), Dset(:), addr3(:,:) logical, allocatable :: computed(:) - integer :: i,j,k,m,p,q, qj, dj, p2, q2 + integer :: i,j,k,m,p,q, dj, p2, q2 + integer*8 :: i8, j8, p8, qj8 integer :: N, np, nq double precision :: Dmax, Dmin, Qmax, f @@ -47,15 +50,15 @@ END_PROVIDER logical, external :: ao_two_e_integral_zero double precision, external :: ao_two_e_integral - integer :: block_size, iblock, ierr + integer :: block_size, iblock double precision :: mem - double precision, external :: memory_of_double, memory_of_int + double precision, external :: memory_of_double8, memory_of_int8 integer, external :: getUnitAndOpen - integer :: iunit + integer :: iunit, ierr - ndim = ao_num*ao_num + ndim8 = ao_num*ao_num*1_8 deallocate(cholesky_ao) if (read_ao_cholesky) then @@ -83,13 +86,13 @@ END_PROVIDER tau = ao_cholesky_threshold - mem = 6.d0 * memory_of_double(ndim) + 6.d0 * memory_of_int(ndim) + mem = 6.d0 * memory_of_double8(ndim8) + 6.d0 * memory_of_int8(ndim8) call check_mem(mem, irp_here) call print_memory_usage() - allocate(L(ndim,1)) -!print *, 'allocate : (L(ndim,1))', memory_of_double(ndim) + allocate(L(ndim8,1)) +print *, 'allocate : (L(ndim8,1))', memory_of_double8(ndim8) print *, '' print *, 'Cholesky decomposition of AO integrals' @@ -102,36 +105,36 @@ END_PROVIDER rank = 0 - allocate( D(ndim), Lset(ndim), Dset(ndim) ) - allocate( addr(3,ndim) ) -!print *, 'allocate : (D(ndim))', memory_of_int(ndim) -!print *, 'allocate : (Lset(ndim))', memory_of_int(ndim) -!print *, 'allocate : (Dset(ndim))', memory_of_int(ndim) -!print *, 'allocate : (3,addr(ndim))', memory_of_int(3*ndim) + allocate( D(ndim8), Lset(ndim8), Dset(ndim8) ) + allocate( addr1(ndim8), addr2(ndim8), addr3(ndim8), ) +print *, 'allocate : (D(ndim8))', memory_of_int8(ndim8) +print *, 'allocate : (Lset(ndim8))', memory_of_int8(ndim8) +print *, 'allocate : (Dset(ndim8))', memory_of_int8(ndim8) +print *, 'allocate : (4,addr(ndim8))', memory_of_int8(4_8*ndim8) ! 1. k=0 do j=1,ao_num do i=1,ao_num k = k+1 - addr(1,k) = i - addr(2,k) = j - addr(3,k) = (i-1)*ao_num + j + addr1(k) = i + addr2(k) = j + addr3(k) = (i-1)*ao_num + j enddo enddo if (do_direct_integrals) then - !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i) SCHEDULE(guided) - do i=1,ndim - D(i) = ao_two_e_integral(addr(1,i), addr(2,i), & - addr(1,i), addr(2,i)) + !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i8) SCHEDULE(guided) + do i8=1,ndim8 + D(i8) = ao_two_e_integral(addr1(i8), addr2(i8), & + addr1(i8), addr2(i8)) enddo !$OMP END PARALLEL DO else - !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i) SCHEDULE(guided) - do i=1,ndim - D(i) = get_ao_two_e_integral(addr(1,i), addr(1,i), & - addr(2,i), addr(2,i), & + !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i8) SCHEDULE(guided) + do i8=1,ndim8 + D(i8) = get_ao_two_e_integral(addr1(i8), addr1(i8), & + addr2(i8), addr2(i8), & ao_integrals_map) enddo !$OMP END PARALLEL DO @@ -140,12 +143,21 @@ END_PROVIDER Dmax = maxval(D) ! 2. - np=0 - do p=1,ndim - if ( dscale*dscale*Dmax*D(p) > tau*tau ) then - np = np+1 - Lset(np) = p - endif + np = huge(1_4) + dscale = 1.d0 + do while (np == huge(1_4)) + np=0 + do p8=1,ndim8 + if ( dscale*dscale*Dmax*D(p8) > tau*tau ) then + np = np+1 + Lset(np) = p8 + if (np == huge(1_4)) then + ! Overflow detected + dscale = dscale*0.5d0 + exit + endif + endif + enddo enddo ! 3. @@ -155,7 +167,7 @@ END_PROVIDER i = 0 ! 5. - do while ( (Dmax > tau).and.(rank < ndim) ) + do while ( (Dmax > tau).and.(rank < min(ndim8,huge(1_4)) ) ! a. i = i+1 @@ -181,7 +193,8 @@ END_PROVIDER call total_memory(mem) mem = mem & + np*memory_of_double(nq) &! Delta(np,nq) - + (rank+nq)* memory_of_double(ndim) &! L(ndim,rank+nq) + + (rank+nq)* memory_of_double8(ndim8) +&! L(ndim8,rank+nq) + (np+nq)*memory_of_double(block_size) ! Ltmp_p(np,block_size) + Ltmp_q(nq,block_size) if (mem > qp_max_mem) then @@ -205,19 +218,19 @@ END_PROVIDER ! d., e. L_old => L - allocate(L(ndim,rank+nq), stat=ierr) -!print *, 'allocate : L(ndim,rank+nq)', memory_of_double(ndim*(rank+nq)) + allocate(L(ndim8,rank+nq), stat=ierr) +print *, 'allocate : L(ndim8,rank+nq)', memory_of_double8(ndim8*(rank+nq)) if (ierr /= 0) then call print_memory_usage() - print *, irp_here, ': allocation failed : (L(ndim,rank+nq))' + print *, irp_here, ': allocation failed : (L(ndim8,rank+nq))' stop -1 endif !$OMP PARALLEL DO PRIVATE(k,j) do k=1,rank - do j=1,ndim - L(j,k) = L_old(j,k) + do j8=1,ndim8 + L(j8,k) = L_old(j8,k) enddo enddo !$OMP END PARALLEL DO @@ -225,7 +238,7 @@ END_PROVIDER deallocate(L_old) allocate(Delta(np,nq), stat=ierr) -!print *, 'allocate : Delta(np,nq)', memory_of_double(np*nq) +print *, 'allocate : Delta(np,nq)', memory_of_double8(np*nq*1_8) if (ierr /= 0) then call print_memory_usage() @@ -234,7 +247,7 @@ END_PROVIDER endif allocate(Ltmp_p(np,block_size), stat=ierr) -!print *, 'allocate : Ltmp_p(np,block_size)', memory_of_double(np*block_size) +print *, 'allocate : Ltmp_p(np,block_size)', memory_of_double8(np*block_size*1_8) if (ierr /= 0) then call print_memory_usage() @@ -243,7 +256,7 @@ END_PROVIDER endif allocate(Ltmp_q(nq,block_size), stat=ierr) -!print *, 'allocate : Ltmp_q(nq,block_size)', memory_of_double(nq*block_size) +print *, 'allocate : Ltmp_q(nq,block_size)', memory_of_double8(nq*block_size*1_8) if (ierr /= 0) then call print_memory_usage() @@ -253,8 +266,9 @@ END_PROVIDER allocate(computed(nq)) -!print *, 'allocate : computed(nq)', memory_of_int(nq) +print *, 'allocate : computed(nq)', memory_of_int(nq) +print *, 'p1' !$OMP PARALLEL DEFAULT(SHARED) PRIVATE(k,p,q,j) !$OMP DO @@ -296,7 +310,7 @@ END_PROVIDER iblock = 0 do j=1,nq - if ( (Qmax <= Dmin).or.(N+j > ndim) ) exit + if ( (Qmax <= Dmin).or.(N+j*1_8 > ndim8) ) exit ! i. rank = N+j @@ -308,28 +322,28 @@ END_PROVIDER ! ii. do dj=1,nq - qj = Dset(dj) - if (D(qj) == Qmax) then + qj8 = Dset(dj) + if (D(qj8) == Qmax) then exit endif enddo - L(1:ndim, rank) = 0.d0 + L(1:ndim8, rank) = 0.d0 if (.not.computed(dj)) then m = dj !$OMP PARALLEL DO PRIVATE(k) SCHEDULE(guided) do k=np,1,-1 - if (.not.ao_two_e_integral_zero( addr(1,Lset(k)), addr(1,Dset(m)),& - addr(2,Lset(k)), addr(2,Dset(m)) ) ) then + if (.not.ao_two_e_integral_zero( addr1(Lset(k)), addr1(Dset(m)),& + addr2(Lset(k)), addr2(Dset(m)) ) ) then if (do_direct_integrals) then Delta(k,m) = Delta(k,m) + & - ao_two_e_integral(addr(1,Lset(k)), addr(2,Lset(k)),& - addr(1,Dset(m)), addr(2,Dset(m))) + ao_two_e_integral(addr1(Lset(k)), addr2(Lset(k)),& + addr1(Dset(m)), addr2(Dset(m))) else Delta(k,m) = Delta(k,m) + & - get_ao_two_e_integral( addr(1,Lset(k)), addr(1,Dset(m)),& - addr(2,Lset(k)), addr(2,Dset(m)), ao_integrals_map) + get_ao_two_e_integral( addr1(Lset(k)), addr1(Dset(m)),& + addr2(Lset(k)), addr2(Dset(m)), ao_integrals_map) endif endif enddo @@ -391,18 +405,28 @@ END_PROVIDER Dmax = max(Dmax, D(Lset(p))) enddo - np=0 - do p=1,ndim - if ( dscale*dscale*Dmax*D(p) > tau*tau ) then - np = np+1 - Lset(np) = p - endif + np = huge(1_4) + dscale = 1.d0 + do while (np == huge(1_4)) + np=0 + do p8=1,ndim8 + if ( dscale*dscale*Dmax*D(p8) > tau*tau ) then + np = np+1 + Lset(np) = p8 + if (np == huge(1_4)) then + ! Overflow detected + dscale = dscale*0.5d0 + exit + endif + endif + enddo enddo + enddo allocate(cholesky_ao(ao_num,ao_num,rank), stat=ierr) -!print *, 'allocate : cholesky_ao(ao_num,ao_num,rank)', ao_num*ao_num*(rank*1_8) * 8_8 / 1024_8**3 +print *, 'allocate : cholesky_ao(ao_num,ao_num,rank)', memory_of_double8(ao_num*ao_num*rank*1_8) if (ierr /= 0) then call print_memory_usage() @@ -411,7 +435,9 @@ END_PROVIDER endif !$OMP PARALLEL DO PRIVATE(k) do k=1,rank - call dcopy(ndim, L(1,k), 1, cholesky_ao(1,1,k), 1) + do j=1,ao_num + call dcopy(ao_num, L((j-1)*ao_num+1,k), 1, cholesky_ao(1,j,k), 1) + enddo enddo !$OMP END PARALLEL DO deallocate(L) diff --git a/src/utils/memory.irp.f b/src/utils/memory.irp.f index e69bf71e..043562db 100644 --- a/src/utils/memory.irp.f +++ b/src/utils/memory.irp.f @@ -79,6 +79,26 @@ IRP_ENDIF call unlock_io() end function +double precision function memory_of_double8(n) + implicit none + BEGIN_DOC +! Computes the memory required for n double precision elements in gigabytes. + END_DOC + integer*8, intent(in) :: n + double precision, parameter :: f = 8.d0 / (1024.d0*1024.d0*1024.d0) + memory_of_double8 = dble(n) * f +end function + +double precision function memory_of_int8(n) + implicit none + BEGIN_DOC +! Computes the memory required for n double precision elements in gigabytes. + END_DOC + integer*8, intent(in) :: n + double precision, parameter :: f = 4.d0 / (1024.d0*1024.d0*1024.d0) + memory_of_int8 = dble(n) * f +end function + double precision function memory_of_double(n) implicit none BEGIN_DOC