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 function that builds the distribution section of the input
      10             : !> \par History
      11             : !>      04.2007 created
      12             : !> \author Joost VandeVondele
      13             : ! **************************************************************************************************
      14             : MODULE input_cp2k_distribution
      15             : 
      16             :    USE input_constants,                 ONLY: model_block_count,&
      17             :                                               model_block_lmax,&
      18             :                                               model_block_surface
      19             :    USE input_keyword_types,             ONLY: keyword_create,&
      20             :                                               keyword_release,&
      21             :                                               keyword_type
      22             :    USE input_section_types,             ONLY: section_add_keyword,&
      23             :                                               section_create,&
      24             :                                               section_type
      25             :    USE string_utilities,                ONLY: s2a
      26             : #include "./base/base_uses.f90"
      27             : 
      28             :    IMPLICIT NONE
      29             :    PRIVATE
      30             : 
      31             :    LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .FALSE.
      32             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_distribution'
      33             : 
      34             :    PUBLIC :: create_distribution_section
      35             : 
      36             : CONTAINS
      37             : 
      38             : ! **************************************************************************************************
      39             : !> \brief Creates the distribution section
      40             : !> \param section the section to create
      41             : !> \author Joost VandeVondele
      42             : ! **************************************************************************************************
      43        8546 :    SUBROUTINE create_distribution_section(section)
      44             :       TYPE(section_type), POINTER                        :: section
      45             : 
      46             :       TYPE(keyword_type), POINTER                        :: keyword
      47             : 
      48        8546 :       CPASSERT(.NOT. ASSOCIATED(section))
      49             :       CALL section_create(section, __LOCATION__, name="DISTRIBUTION", &
      50             :                           description="can be used used to tune the parallel distribution of the data", &
      51        8546 :                           n_keywords=2, n_subsections=2, repeats=.FALSE.)
      52             : 
      53        8546 :       NULLIFY (keyword)
      54             : 
      55             :       CALL keyword_create(keyword, __LOCATION__, name="COST_MODEL", &
      56             :                           description="The cost model that needs to be minimized ", &
      57             :                           usage="COST_MODEL BLOCK_COUNT", &
      58             :                           enum_c_vals=s2a("BLOCK_COUNT", "BLOCK_SURFACE", "BLOCK_LMAX"), &
      59             :                           enum_i_vals=(/model_block_count, model_block_surface, model_block_lmax/), &
      60             :                           enum_desc=s2a("the number of blocks", &
      61             :                                         "the number of blocks weighted by the number elements per block", &
      62             :                                         "the number of blocks weighted by the sum of the lmax"), &
      63        8546 :                           default_i_val=model_block_count)
      64        8546 :       CALL section_add_keyword(section, keyword)
      65        8546 :       CALL keyword_release(keyword)
      66             : 
      67             :       CALL keyword_create(keyword, __LOCATION__, name="2D_MOLECULAR_DISTRIBUTION", &
      68             :                           description="Distribute the atoms so that atoms belonging to a given molecule"// &
      69             :                           " are on the same CPU for the 2D distribution. This might give rise to a"// &
      70             :                           " worse distribution but reduces memory needs of finding the optimal distribution.", &
      71             :                           usage="2D_MOLECULAR_DISTRIBUTION TRUE", &
      72        8546 :                           default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
      73        8546 :       CALL section_add_keyword(section, keyword)
      74        8546 :       CALL keyword_release(keyword)
      75             : 
      76             :       CALL keyword_create(keyword, __LOCATION__, name="SKIP_OPTIMIZATION", &
      77             :                           description="Do not optimize the distribution, go for something very simple."// &
      78             :                           " Might be useful if the optimization, which scales quadratically in system size, is too expensive.", &
      79             :                           usage="SKIP_OPTIMIZATION TRUE", &
      80        8546 :                           default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
      81        8546 :       CALL section_add_keyword(section, keyword)
      82        8546 :       CALL keyword_release(keyword)
      83             : 
      84             :       CALL keyword_create(keyword, __LOCATION__, name="BASIC_OPTIMIZATION", &
      85             :                           description="Creates a distribution based on a few heuristics using only minimal memory "// &
      86             :                           "and CPU time.", &
      87             :                           usage="BASIC_OPTIMIZATION TRUE", &
      88        8546 :                           default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
      89        8546 :       CALL section_add_keyword(section, keyword)
      90        8546 :       CALL keyword_release(keyword)
      91             : 
      92             :       CALL keyword_create(keyword, __LOCATION__, name="BASIC_SPATIAL_OPTIMIZATION", &
      93             :                           description="Creates a distribution with spatial info, using only minimal memory "// &
      94             :                           "and CPU time.", &
      95             :                           usage="BASIC_SPATIAL_OPTIMIZATION TRUE", &
      96        8546 :                           default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
      97        8546 :       CALL section_add_keyword(section, keyword)
      98        8546 :       CALL keyword_release(keyword)
      99             : 
     100             :       CALL keyword_create(keyword, __LOCATION__, name="BASIC_CLUSTER_OPTIMIZATION", &
     101             :                           description="Creates a distribution with spatial info, using recursively KMEANS clustering. ", &
     102             :                           usage="BASIC_CLUSTER_OPTIMIZATION TRUE", &
     103        8546 :                           default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
     104        8546 :       CALL section_add_keyword(section, keyword)
     105        8546 :       CALL keyword_release(keyword)
     106             : 
     107             :       CALL keyword_create(keyword, __LOCATION__, name="SYMMETRIC", &
     108             :                           description="Take the symmetry of the distribution_2d into account.", &
     109             :                           usage="SYMMETRIC TRUE", &
     110        8546 :                           default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
     111        8546 :       CALL section_add_keyword(section, keyword)
     112        8546 :       CALL keyword_release(keyword)
     113             : 
     114        8546 :    END SUBROUTINE create_distribution_section
     115             : 
     116             : END MODULE input_cp2k_distribution