Line data    Source code

       1             : !--------------------------------------------------------------------------------------------------!
       2             : !   CP2K: A general program to perform molecular dynamics simulations                              !
       3             : !   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                   !
       4             : !                                                                                                  !
       5             : !   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
       6             : !--------------------------------------------------------------------------------------------------!
       7             : 
       8             : ! **************************************************************************************************
       9             : !> \brief stores a lists of integer that are local to a processor.
      10             : !>      The idea is that these integers represent objects that are distributed
      11             : !>      between the different processors.
      12             : !>      The ordering is just to make some operation more efficient, logically
      13             : !>      these lists are like sets.
      14             : !>      Some operations assume that the integers represent a range of values
      15             : !>      from 1 to a (not too big) maxval, and that an element is present just
      16             : !>      once, and only on a processor (these assumption are marked in the
      17             : !>      documentation of such operations).
      18             : !>      The concrete task for which this structure was developed was
      19             : !>      distributing atoms between the processors.
      20             : !> \par History
      21             : !>      05.2002 created [fawzi]
      22             : !> \author Fawzi Mohamed
      23             : ! **************************************************************************************************
      24             : MODULE distribution_1d_types
      25             : 
      26             :    USE cp_array_utils,                  ONLY: cp_1d_i_p_type
      27             :    USE message_passing,                 ONLY: mp_para_env_release,&
      28             :                                               mp_para_env_type
      29             :    USE parallel_rng_types,              ONLY: rng_stream_p_type
      30             : #include "../base/base_uses.f90"
      31             : 
      32             :    IMPLICIT NONE
      33             : 
      34             :    PRIVATE
      35             : 
      36             :    LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
      37             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'distribution_1d_types'
      38             : 
      39             :    PUBLIC :: distribution_1d_type
      40             :    PUBLIC :: distribution_1d_create, distribution_1d_retain, distribution_1d_release
      41             : 
      42             : ! **************************************************************************************************
      43             :    TYPE local_particle_type
      44             :       TYPE(rng_stream_p_type), DIMENSION(:), POINTER :: rng => NULL()
      45             :    END TYPE local_particle_type
      46             : !***
      47             : 
      48             : ! **************************************************************************************************
      49             : !> \brief structure to store local (to a processor) ordered lists of integers.
      50             : !> \param ref_count reference count (see doc/ReferenceCounting.html)
      51             : !> \param n_el n_el(i) is number of elements of list(i)
      52             : !> \param list list(i) contains an ordered list of integer (the array
      53             : !>        might be bigger than n_el(i), but the extra elements should be
      54             : !>        ignored)
      55             : !> \param para_env the parallel environment underlying the distribution
      56             : !> \param listbased_distribution true if each list has its own
      57             : !>        distribution
      58             : !> \par History
      59             : !>      06.2002 created [fawzi]
      60             : !> \author Fawzi Mohamed
      61             : ! **************************************************************************************************
      62             :    TYPE distribution_1d_type
      63             :       INTEGER :: ref_count = -1
      64             :       LOGICAL :: listbased_distribution = .FALSE.
      65             :       INTEGER, DIMENSION(:), POINTER :: n_el => NULL()
      66             :       TYPE(cp_1d_i_p_type), DIMENSION(:), POINTER :: list => NULL()
      67             :       TYPE(mp_para_env_type), POINTER :: para_env => NULL()
      68             :       TYPE(local_particle_type), DIMENSION(:), POINTER :: local_particle_set => NULL()
      69             :    END TYPE distribution_1d_type
      70             : 
      71             : CONTAINS
      72             : 
      73             : ! **************************************************************************************************
      74             : !> \brief creates a local list
      75             : !> \param distribution_1d the lists to create
      76             : !> \param para_env parallel environment to be used
      77             : !> \param listbased_distribution if each list has its own distribution
      78             : !>        (defaults to false)
      79             : !> \param n_el number of elements in each list (defaults to 0)
      80             : !> \param n_lists number of lists to create (defaults to 1, or size(n_el))
      81             : !> \par History
      82             : !>      05.2002 created [fawzi]
      83             : !> \author Fawzi Mohamed
      84             : ! **************************************************************************************************
      85       20862 :    SUBROUTINE distribution_1d_create(distribution_1d, para_env, listbased_distribution, &
      86       20862 :                                      n_el, n_lists)
      87             :       TYPE(distribution_1d_type), POINTER                :: distribution_1d
      88             :       TYPE(mp_para_env_type), POINTER                    :: para_env
      89             :       LOGICAL, INTENT(in), OPTIONAL                      :: listbased_distribution
      90             :       INTEGER, DIMENSION(:), INTENT(in), OPTIONAL        :: n_el
      91             :       INTEGER, INTENT(in), OPTIONAL                      :: n_lists
      92             : 
      93             :       INTEGER                                            :: ilist, my_n_lists
      94             : 
      95       20862 :       my_n_lists = 1
      96       20862 :       IF (PRESENT(n_el)) my_n_lists = SIZE(n_el)
      97       20862 :       IF (PRESENT(n_lists)) my_n_lists = n_lists
      98             : 
      99       20862 :       ALLOCATE (distribution_1d)
     100             : 
     101       20862 :       distribution_1d%ref_count = 1
     102             : 
     103       20862 :       distribution_1d%para_env => para_env
     104       20862 :       CALL para_env%retain()
     105             : 
     106       20862 :       distribution_1d%listbased_distribution = .FALSE.
     107       20862 :       IF (PRESENT(listbased_distribution)) &
     108           0 :          distribution_1d%listbased_distribution = listbased_distribution
     109             : 
     110      265609 :       ALLOCATE (distribution_1d%n_el(my_n_lists), distribution_1d%list(my_n_lists))
     111             : 
     112       20862 :       IF (PRESENT(n_el)) THEN
     113      182161 :          distribution_1d%n_el(1:my_n_lists) = n_el(1:my_n_lists)
     114      182161 :          DO ilist = 1, my_n_lists
     115      414434 :             ALLOCATE (distribution_1d%list(ilist)%array(n_el(ilist)))
     116      762070 :             distribution_1d%list(ilist)%array = -1
     117             :          END DO
     118             :       ELSE
     119           0 :          distribution_1d%n_el(1:my_n_lists) = 0
     120           0 :          DO ilist = 1, my_n_lists
     121           0 :             NULLIFY (distribution_1d%list(ilist)%array)
     122             :          END DO
     123             :       END IF
     124             : 
     125       20862 :    END SUBROUTINE distribution_1d_create
     126             : 
     127             : ! **************************************************************************************************
     128             : !> \brief retains a distribution_1d
     129             : !> \param distribution_1d  the object to retain
     130             : !> \par History
     131             : !>      05.2002 created [fawzi]
     132             : !> \author Fawzi Mohamed
     133             : ! **************************************************************************************************
     134       19454 :    SUBROUTINE distribution_1d_retain(distribution_1d)
     135             :       TYPE(distribution_1d_type), INTENT(INOUT)          :: distribution_1d
     136             : 
     137       19454 :       CPASSERT(distribution_1d%ref_count > 0)
     138       19454 :       distribution_1d%ref_count = distribution_1d%ref_count + 1
     139       19454 :    END SUBROUTINE distribution_1d_retain
     140             : 
     141             : ! **************************************************************************************************
     142             : !> \brief releases the given distribution_1d
     143             : !> \param distribution_1d the object to release
     144             : !> \par History
     145             : !>      05.2002 created [fawzi]
     146             : !> \author Fawzi Mohamed
     147             : ! **************************************************************************************************
     148       59334 :    SUBROUTINE distribution_1d_release(distribution_1d)
     149             :       TYPE(distribution_1d_type), POINTER                :: distribution_1d
     150             : 
     151             :       INTEGER                                            :: ilist, iparticle_kind, iparticle_local, &
     152             :                                                             nparticle_kind, nparticle_local
     153       59334 :       TYPE(local_particle_type), DIMENSION(:), POINTER   :: local_particle_set
     154             : 
     155       59334 :       IF (ASSOCIATED(distribution_1d)) THEN
     156       40316 :          CPASSERT(distribution_1d%ref_count > 0)
     157       40316 :          distribution_1d%ref_count = distribution_1d%ref_count - 1
     158       40316 :          IF (distribution_1d%ref_count == 0) THEN
     159       20862 :             DEALLOCATE (distribution_1d%n_el)
     160             : 
     161      182161 :             DO ilist = 1, SIZE(distribution_1d%list)
     162      182161 :                DEALLOCATE (distribution_1d%list(ilist)%array)
     163             :             END DO
     164       20862 :             DEALLOCATE (distribution_1d%list)
     165             : 
     166             :             !MK Delete Wiener process
     167             : 
     168       20862 :             local_particle_set => distribution_1d%local_particle_set
     169             : 
     170       20862 :             IF (ASSOCIATED(local_particle_set)) THEN
     171          48 :                nparticle_kind = SIZE(local_particle_set)
     172         812 :                DO iparticle_kind = 1, nparticle_kind
     173         812 :                   IF (ASSOCIATED(local_particle_set(iparticle_kind)%rng)) THEN
     174         764 :                      nparticle_local = SIZE(local_particle_set(iparticle_kind)%rng)
     175       21788 :                      DO iparticle_local = 1, nparticle_local
     176       21024 :                         IF (ASSOCIATED(local_particle_set(iparticle_kind)% &
     177         764 :                                        rng(iparticle_local)%stream)) THEN
     178             :                            DEALLOCATE (local_particle_set(iparticle_kind)% &
     179       21024 :                                        rng(iparticle_local)%stream)
     180             :                         END IF
     181             :                      END DO
     182         764 :                      DEALLOCATE (local_particle_set(iparticle_kind)%rng)
     183             :                   END IF
     184             :                END DO
     185          48 :                DEALLOCATE (local_particle_set)
     186             :             END IF
     187             : 
     188       20862 :             CALL mp_para_env_release(distribution_1d%para_env)
     189             : 
     190       20862 :             DEALLOCATE (distribution_1d)
     191             :          END IF
     192             :       END IF
     193             : 
     194       59334 :    END SUBROUTINE distribution_1d_release
     195             : 
     196           0 : END MODULE distribution_1d_types