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Disk-based cholesky OK
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@ -66,6 +66,10 @@ END_PROVIDER
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integer :: fd(2)
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integer :: fd(2)
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logical :: delta_on_disk
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logical :: delta_on_disk
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PROVIDE nproc
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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 wall_time(wall0)
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call wall_time(wall0)
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! Will be reallocated at the end
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! Will be reallocated at the end
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@ -87,7 +91,7 @@ END_PROVIDER
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call resident_memory(mem0)
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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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rank_max = min(ndim8,(qp_max_mem*1024_8*1024_8*1024_8/8_8)/ndim8)
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call mmap(trim(ezfio_work_dir)//'cholesky_ao_tmp', (/ ndim8, rank_max /), 8, fd(1), .False., .True., c_pointer(1))
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call mmap(trim(ezfio_work_dir)//'cholesky_ao_tmp', (/ ndim8, rank_max /), 8, fd(1), .False., .True., c_pointer(1))
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call c_f_pointer(c_pointer(1), L, (/ ndim8, rank_max /))
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call c_f_pointer(c_pointer(1), L, (/ ndim8, rank_max /))
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! Deleting the file while it is open makes the file invisible on the filesystem,
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! Deleting the file while it is open makes the file invisible on the filesystem,
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@ -209,7 +213,7 @@ END_PROVIDER
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+ np*memory_of_double(nq)
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+ np*memory_of_double(nq)
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!print *, 'mem = ', mem
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!print *, 'mem = ', mem
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if (mem > 300.d0) then ! 300GB max for Delta
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if (mem > qp_max_mem/2) then
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s = s*2.d0
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s = s*2.d0
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else
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else
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exit
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exit
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@ -234,6 +238,9 @@ END_PROVIDER
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mem = mem0 &
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mem = mem0 &
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+ memory_of_int(nq) &! computed(nq)
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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*memory_of_int(nq) &! computed(nq)
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+ memory_of_double(np) &! Delta_col(np)
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+ 7*memory_of_double(ndim8) &! D, Lset, Dset, D_sorted, addr[1-3]
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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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+ (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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if (mem > qp_max_mem) then
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@ -49,10 +49,9 @@ void* mmap_fortran(char* filename, size_t bytes, int* file_descr, int read_only,
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}
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}
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if (single_node == 1) {
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if (single_node == 1) {
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map = mmap(NULL, bytes, PROT_READ | PROT_WRITE,
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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_PRIVATE | MAP_HUGETLB , fd, 0);
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} else {
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} else {
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map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_SHARED | MAP_HUGETLB, fd, 0);
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map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_SHARED, fd, 0);
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}
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}
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}
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}
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@ -46,9 +46,9 @@ module mmap_module
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type(c_ptr), intent(out) :: map ! C Pointer
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type(c_ptr), intent(out) :: map ! C Pointer
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integer(c_size_t) :: length
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integer(c_size_t) :: length
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integer(c_int) :: fd_
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integer(c_int) :: fd_, read_only_, single_node_
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integer :: i, read_only_, single_node_
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integer :: i
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read_only_ = 0
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read_only_ = 0
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single_node_ = 0
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single_node_ = 0
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@ -60,7 +60,7 @@ module mmap_module
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length = length * shape(i)
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length = length * shape(i)
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enddo
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enddo
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map = c_mmap_fortran( trim(filename)//char(0), length, fd_, read_only, single_node)
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map = c_mmap_fortran( trim(filename)//char(0), length, fd_, read_only_, single_node_)
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fd = fd_
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fd = fd_
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end subroutine
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end subroutine
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