diff --git a/src/ao_two_e_ints/cholesky.irp.f b/src/ao_two_e_ints/cholesky.irp.f index a680e7ee..063cc365 100644 --- a/src/ao_two_e_ints/cholesky.irp.f +++ b/src/ao_two_e_ints/cholesky.irp.f @@ -31,12 +31,11 @@ END_PROVIDER integer*8 :: ndim8 integer :: rank double precision :: tau, tau2 - double precision, pointer :: L(:,:), Delta(:,:) + double precision, pointer :: L(:,:) double precision :: s - double precision :: dscale, dscale_tmp - double precision, allocatable :: D(:), Ltmp_p(:,:), Ltmp_q(:,:), D_sorted(:), Delta_col(:) + double precision, allocatable :: D(:), Ltmp_p(:,:), Ltmp_q(:,:), D_sorted(:), Delta_col(:), Delta(:,:) integer, allocatable :: addr1(:), addr2(:) integer*8, allocatable :: Lset(:), Dset(:) logical, allocatable :: computed(:) @@ -102,7 +101,7 @@ END_PROVIDER rank = 0 allocate( D(ndim8), Lset(ndim8), Dset(ndim8), D_sorted(ndim8)) - allocate( addr1(ndim8), addr2(ndim8), Delta_col(ndim8) ) + allocate( addr1(ndim8), addr2(ndim8), Delta_col(ndim8), computed(ndim8) ) call resident_memory(mem0) @@ -149,11 +148,9 @@ END_PROVIDER Dmax = D_sorted(1) ! 2. - dscale = 1.d0 - dscale_tmp = dscale*dscale*Dmax np8=0_8 do p8=1,ndim8 - if ( dscale_tmp*D(p8) >= tau2 ) then + if ( Dmax*D(p8) >= tau2 ) then np8 = np8+1_8 Lset(np8) = p8 endif @@ -203,16 +200,23 @@ END_PROVIDER mem = mem0 & + np*memory_of_double(nq) & ! Delta(np,nq) - + (np+nq)*memory_of_double(block_size) & ! Ltmp_p(np,block_size) + Ltmp_q(nq,block_size) - + memory_of_int(nq) ! computed(nq) + + (np+nq)*memory_of_double(block_size) ! Ltmp_p(np,block_size) + Ltmp_q(nq,block_size) if (mem > qp_max_mem*0.5d0) then - nq = nq/2 + Dmin = D_sorted(nq/2) + do ii=nq/2,np-1 + if (D_sorted(ii) < Dmin) then + nq = ii + exit + endif + enddo else exit endif enddo +!call print_memory_usage +!print *, 'np, nq, Predicted memory: ', np, nq, mem if (nq <= 0) then print *, nq @@ -247,8 +251,7 @@ END_PROVIDER endif - allocate(computed(nq)) - computed(:) = .False. + computed(1:nq) = .False. !$OMP PARALLEL DEFAULT(SHARED) PRIVATE(k,p,q) @@ -406,7 +409,6 @@ END_PROVIDER deallocate(Ltmp_p) deallocate(Ltmp_q) - deallocate(computed) deallocate(Delta) ! i. @@ -419,11 +421,9 @@ END_PROVIDER Dmax = D_sorted(1) - dscale = 1.d0 - dscale_tmp = dscale*dscale*Dmax np8=0_8 do p8=1,ndim8 - if ( dscale_tmp*D(p8) >= tau2 ) then + if ( Dmax*D(p8) >= tau2 ) then np8 = np8+1_8 Lset(np8) = p8 endif @@ -436,6 +436,10 @@ END_PROVIDER print *, '============ =============' print *, '' + deallocate( D, Lset, Dset, D_sorted ) + deallocate( addr1, addr2, Delta_col, computed ) + + allocate(cholesky_ao(ao_num,ao_num,rank), stat=ierr) if (ierr /= 0) then diff --git a/src/utils/fortran_mmap.c b/src/utils/fortran_mmap.c index 2dbe42b8..0306f64f 100644 --- a/src/utils/fortran_mmap.c +++ b/src/utils/fortran_mmap.c @@ -49,10 +49,13 @@ void* mmap_fortran(char* filename, size_t bytes, int* file_descr, int read_only, } if (single_node == 1) { + map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_SHARED, fd, 0); +/* map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_PRIVATE | MAP_POPULATE | MAP_NONBLOCK | MAP_NORESERVE, fd, 0); if (map == MAP_FAILED) { map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_PRIVATE, fd, 0); } +*/ } else { map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_SHARED, fd, 0); }