mmap seems OK

plugins/Hartree_Fock/Fock_matrix.irp.f

@@ -223,6 +223,7 @@ END_PROVIDER
    ao_bi_elec_integral_beta_tmp  = 0.d0
 
    !$OMP DO SCHEDULE(dynamic)
+   !DIR$ NOVECTOR
    do i8=0_8,ao_integrals_map%map_size
      n_elements = n_elements_max
      call get_cache_map(ao_integrals_map,i8,keys,values,n_elements)

src/Integrals_Bielec/NEEDED_CHILDREN_MODULES

@@ -1,2 +1 @@
 Pseudo Bitmask ZMQ
-

src/Integrals_Bielec/ao_bi_integrals.irp.f

@@ -351,7 +351,6 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
   
   real                           :: map_mb
   if (read_ao_integrals) then
-    integer                        :: load_ao_integrals
     print*,'Reading the AO integrals'
       call map_load_from_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map)
       print*, 'AO integrals provided'

src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f

@@ -227,9 +227,11 @@ subroutine ao_bielec_integrals_in_map_collector
   control = get_ao_map_size(ao_integrals_map)
 
   if (control /= accu) then
-      print *, irp_here,  'Control : ', control
+      print *, ''
+      print *, irp_here
+      print *, 'Control : ', control
       print *, 'Accu    : ', accu
-      print *, 'Some integrals were lost during the parallel computation. (2)'
+      print *, 'Some integrals were lost during the parallel computation.'
       print *, 'Try to reduce the number of threads.'
       stop
   endif

src/Integrals_Bielec/map_integrals.irp.f

@@ -13,7 +13,7 @@ BEGIN_PROVIDER [ type(map_type), ao_integrals_map ]
   call bielec_integrals_index(ao_num,ao_num,ao_num,ao_num,key_max)
   sze = key_max
   call map_init(ao_integrals_map,sze)
-  print*,  'AO map initialized'
+  print*,  'AO map initialized : ', sze
 END_PROVIDER
 
 subroutine bielec_integrals_index(i,j,k,l,i1)

src/Integrals_Bielec/mo_bi_integrals.irp.f

@@ -28,7 +28,6 @@ BEGIN_PROVIDER [ logical, mo_bielec_integrals_in_map ]
 
   mo_bielec_integrals_in_map = .True.
   if (read_mo_integrals) then
-    integer                        :: load_mo_integrals
     print*,'Reading the MO integrals'
     call map_load_from_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map)
     print*, 'MO integrals provided'

src/Utils/NEEDED_CHILDREN_MODULES

@@ -0,0 +1 @@
+

src/Utils/map_functions.irp.f

@@ -0,0 +1,115 @@
+subroutine map_save_to_disk(filename,map)
+  use map_module
+  use mmap_module
+  implicit none
+  character*(*), intent(in)      :: filename
+  type(map_type), intent(inout)  :: map
+  type(c_ptr)                    :: c_pointer(3)
+  integer                        :: fd(3)
+  integer*8                      :: i,k
+  integer                        :: j
+
+
+  if (map % consolidated) then
+    stop 'map already consolidated'
+  endif
+
+  call mmap(trim(filename)//'_consolidated_idx', (/ map % map_size + 2_8 /), 8, fd(1), .False., c_pointer(1))
+  call c_f_pointer(c_pointer(1),map % consolidated_idx, (/ map % map_size +2_8/))
+
+  call mmap(trim(filename)//'_consolidated_key', (/ map % n_elements /), cache_key_kind, fd(2), .False., c_pointer(2))
+  call c_f_pointer(c_pointer(2),map % consolidated_key, (/ map % n_elements /))
+
+  call mmap(trim(filename)//'_consolidated_value', (/ map % n_elements /), integral_kind, fd(3), .False., c_pointer(3))
+  call c_f_pointer(c_pointer(3),map % consolidated_value, (/ map % n_elements /))
+
+  if (.not.associated(map%consolidated_key)) then
+    stop 'cannot consolidate map : consolidated_key not associated'
+  endif
+
+  if (.not.associated(map%consolidated_value)) then
+    stop 'cannot consolidate map : consolidated_value not associated'
+  endif
+
+  if (.not.associated(map%consolidated_idx)) then
+    stop 'cannot consolidate map : consolidated_idx not associated'
+  endif
+
+  call map_sort(map)
+  k = 1_8
+  do i=0_8, map % map_size
+    map % consolidated_idx (i+1) = k
+    do j=1, map % map(i) % n_elements
+      map % consolidated_value(k) = map % map(i) % value(j)
+      map % consolidated_key  (k) = map % map(i) % key(j)
+      k = k+1_8
+    enddo
+    deallocate(map % map(i) % value)
+    deallocate(map % map(i) % key)
+    map % map(i) % value => map % consolidated_value ( map % consolidated_idx (i+1) :)
+    map % map(i) % key   => map % consolidated_key   ( map % consolidated_idx (i+1) :)
+  enddo
+  map % consolidated_idx (map % map_size + 2_8) = k
+  map % consolidated = .True.
+
+
+!  call munmap( (/ map % map_size + 2_8 /), 8, fd(1), c_pointer(1))
+!  call mmap(trim(filename)//'_consolidated_idx', (/ map % map_size + 2_8 /), 8, fd(1), .True., c_pointer(1))
+!  call c_f_pointer(c_pointer(1),map % consolidated_idx, (/ map % map_size +2_8/))
+!
+!  call munmap( (/ map % n_elements /), cache_key_kind, fd(2), c_pointer(2))
+!  call mmap(trim(filename)//'_consolidated_key', (/ map % n_elements /), cache_key_kind, fd(2), .True., c_pointer(2))
+!  call c_f_pointer(c_pointer(2),map % consolidated_key, (/ map % n_elements /))
+!
+!  call munmap( (/ map % n_elements /), integral_kind, fd(3), c_pointer(3))
+!  call mmap(trim(filename)//'_consolidated_value', (/ map % n_elements /), integral_kind, fd(3), .True., c_pointer(3))
+!  call c_f_pointer(c_pointer(3),map % consolidated_value, (/ map % n_elements /))
+
+end
+
+subroutine map_load_from_disk(filename,map)
+  use map_module
+  use mmap_module
+  implicit none
+  character*(*), intent(in)      :: filename
+  type(map_type), intent(inout)  :: map
+  type(c_ptr)                    :: c_pointer(3)
+  integer                        :: fd(3)
+  integer*8                      :: i,k
+  integer                        :: n_elements
+
+
+
+  if (map % consolidated) then
+    stop 'map already consolidated'
+  endif
+
+  call mmap(trim(filename)//'_consolidated_idx', (/ map % map_size + 2_8 /), 8, fd(1), .True., c_pointer(1))
+  call c_f_pointer(c_pointer(1),map % consolidated_idx, (/ map % map_size + 2_8/))
+
+  map% n_elements = map % consolidated_idx (map % map_size+2_8)-1
+
+  call mmap(trim(filename)//'_consolidated_key', (/ map % n_elements /), cache_key_kind, fd(2), .True., c_pointer(2))
+  call c_f_pointer(c_pointer(2),map % consolidated_key, (/ map % n_elements /))
+
+  call mmap(trim(filename)//'_consolidated_value', (/ map % n_elements /), integral_kind, fd(3), .True., c_pointer(3))
+  call c_f_pointer(c_pointer(3),map % consolidated_value, (/ map % n_elements /))
+
+  k = 1_8
+  do i=0_8, map % map_size
+    deallocate(map % map(i) % value)
+    deallocate(map % map(i) % key)
+    map % map(i) % value => map % consolidated_value ( map % consolidated_idx (i+1) :)
+    map % map(i) % key   => map % consolidated_key   ( map % consolidated_idx (i+1) :)
+    map % map(i) % sorted = .True.
+    n_elements = map % consolidated_idx (i+2) - k
+    k = map % consolidated_idx (i+2)
+    map % map(i) % map_size = n_elements
+    map % map(i) % n_elements = n_elements
+  enddo
+  map % n_elements = k-1
+  map % sorted = .True. 
+  map % consolidated = .True.
+
+end
+

src/Utils/map_module.f90

@@ -39,7 +39,7 @@ module map_module
  end type cache_map_type
 
  type map_type
-  type(cache_map_type), pointer  :: map(:)
+  type(cache_map_type), allocatable :: map(:)
   real(integral_kind), pointer   :: consolidated_value(:)
   integer(cache_key_kind), pointer :: consolidated_key(:)
   integer*8, pointer             :: consolidated_idx(:)
@@ -856,120 +856,3 @@ subroutine get_cache_map(map,map_idx,keys,values,n_elements)
   
 end
 
-
-subroutine map_save_to_disk(filename,map)
-  use map_module
-  use mmap_module
-  implicit none
-  character*(*), intent(in)      :: filename
-  type(map_type), intent(inout)  :: map
-  type(c_ptr)                    :: c_pointer(3)
-  integer                        :: fd(3)
-  integer*8                      :: i,k
-  integer                        :: j
-
-
-
-  if (map % consolidated) then
-    stop 'map already consolidated'
-  endif
-
-  call mmap(trim(filename)//'_consolidated_idx', (/ map % map_size + 2_8 /), 8, fd(1), .False., c_pointer(1))
-  call c_f_pointer(c_pointer(1),map % consolidated_idx, (/ map % map_size +2_8/))
-
-  call mmap(trim(filename)//'_consolidated_key', (/ map % n_elements /), cache_key_kind, fd(2), .False., c_pointer(2))
-  call c_f_pointer(c_pointer(2),map % consolidated_key, (/ map % n_elements /))
-
-  call mmap(trim(filename)//'_consolidated_value', (/ map % n_elements /), integral_kind, fd(3), .False., c_pointer(3))
-  call c_f_pointer(c_pointer(3),map % consolidated_value, (/ map % n_elements /))
-
-  if (.not.associated(map%consolidated_key)) then
-    stop 'cannot consolidate map : consolidated_key not associated'
-  endif
-
-  if (.not.associated(map%consolidated_value)) then
-    stop 'cannot consolidate map : consolidated_value not associated'
-  endif
-
-  if (.not.associated(map%consolidated_idx)) then
-    stop 'cannot consolidate map : consolidated_idx not associated'
-  endif
-
-  call map_sort(map)
-  k = 1_8
-  do i=0_8, map % map_size
-    map % consolidated_idx (i+1) = k
-    do j=1, map % map(i) % n_elements
-      map % consolidated_value(k) = map % map(i) % value(j)
-      map % consolidated_key  (k) = map % map(i) % key(j)
-      k = k+1_8
-    enddo
-    deallocate(map % map(i) % value)
-    deallocate(map % map(i) % key)
-    map % map(i) % value => map % consolidated_value ( map % consolidated_idx (i+1) :)
-    map % map(i) % key   => map % consolidated_key   ( map % consolidated_idx (i+1) :)
-  enddo
-  map % consolidated_idx (map % map_size + 2_8) = k
-  map % consolidated = .True.
-
-
-!  call munmap( (/ map % map_size + 2_8 /), 8, fd(1), c_pointer(1))
-!  call mmap(trim(filename)//'_consolidated_idx', (/ map % map_size + 2_8 /), 8, fd(1), .True., c_pointer(1))
-!  call c_f_pointer(c_pointer(1),map % consolidated_idx, (/ map % map_size +2_8/))
-!
-!  call munmap( (/ map % n_elements /), cache_key_kind, fd(2), c_pointer(2))
-!  call mmap(trim(filename)//'_consolidated_key', (/ map % n_elements /), cache_key_kind, fd(2), .True., c_pointer(2))
-!  call c_f_pointer(c_pointer(2),map % consolidated_key, (/ map % n_elements /))
-!
-!  call munmap( (/ map % n_elements /), integral_kind, fd(3), c_pointer(3))
-!  call mmap(trim(filename)//'_consolidated_value', (/ map % n_elements /), integral_kind, fd(3), .True., c_pointer(3))
-!  call c_f_pointer(c_pointer(3),map % consolidated_value, (/ map % n_elements /))
-
-end
-
-subroutine map_load_from_disk(filename,map)
-  use map_module
-  use mmap_module
-  implicit none
-  character*(*), intent(in)      :: filename
-  type(map_type), intent(inout)  :: map
-  type(c_ptr)                    :: c_pointer(3)
-  integer                        :: fd(3)
-  integer*8                      :: i,k
-  integer                        :: n_elements
-
-
-
-  if (map % consolidated) then
-    stop 'map already consolidated'
-  endif
-
-  call mmap(trim(filename)//'_consolidated_idx', (/ map % map_size + 2_8 /), 8, fd(1), .True., c_pointer(1))
-  call c_f_pointer(c_pointer(1),map % consolidated_idx, (/ map % map_size + 2_8/))
-
-  map% n_elements = map % consolidated_idx (map % map_size+2_8)-1
-
-  call mmap(trim(filename)//'_consolidated_key', (/ map % n_elements /), cache_key_kind, fd(2), .True., c_pointer(2))
-  call c_f_pointer(c_pointer(2),map % consolidated_key, (/ map % n_elements /))
-
-  call mmap(trim(filename)//'_consolidated_value', (/ map % n_elements /), integral_kind, fd(3), .True., c_pointer(3))
-  call c_f_pointer(c_pointer(3),map % consolidated_value, (/ map % n_elements /))
-
-  k = 1_8
-  do i=0_8, map % map_size
-    deallocate(map % map(i) % value)
-    deallocate(map % map(i) % key)
-    map % map(i) % value => map % consolidated_value ( map % consolidated_idx (i+1) :)
-    map % map(i) % key   => map % consolidated_key   ( map % consolidated_idx (i+1) :)
-    map % map(i) % sorted = .True.
-    n_elements = map % consolidated_idx (i+2) - k
-    k = map % consolidated_idx (i+2)
-    map % map(i) % map_size = n_elements
-    map % map(i) % n_elements = n_elements
-  enddo
-  map % n_elements = k-1
-  map % sorted = .True. 
-  map % consolidated = .True.
-
-end
-