Line data    Source code

       1              : !--------------------------------------------------------------------------------------------------!
       2              : !   CP2K: A general program to perform molecular dynamics simulations                              !
       3              : !   Copyright 2000-2025 CP2K developers group <https://cp2k.org>                                   !
       4              : !                                                                                                  !
       5              : !   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
       6              : !--------------------------------------------------------------------------------------------------!
       7              : 
       8              : ! **************************************************************************************************
       9              : !> \par History
      10              : !>      01.2008 Created
      11              : !> \author Joost
      12              : ! **************************************************************************************************
      13              : MODULE input_cp2k_rsgrid
      14              : 
      15              :    USE input_keyword_types,             ONLY: keyword_create,&
      16              :                                               keyword_release,&
      17              :                                               keyword_type
      18              :    USE input_section_types,             ONLY: section_add_keyword,&
      19              :                                               section_create,&
      20              :                                               section_type
      21              :    USE kinds,                           ONLY: dp
      22              :    USE realspace_grid_types,            ONLY: rsgrid_automatic,&
      23              :                                               rsgrid_distributed,&
      24              :                                               rsgrid_replicated
      25              :    USE string_utilities,                ONLY: s2a
      26              : #include "./base/base_uses.f90"
      27              : 
      28              :    IMPLICIT NONE
      29              :    PRIVATE
      30              : 
      31              :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_rsgrid'
      32              : 
      33              :    PUBLIC :: create_rsgrid_section
      34              : 
      35              : !***
      36              : CONTAINS
      37              : 
      38              : ! **************************************************************************************************
      39              : !> \brief ...
      40              : !> \param section ...
      41              : !> \author Joost
      42              : ! **************************************************************************************************
      43        48358 :    SUBROUTINE create_rsgrid_section(section)
      44              :       TYPE(section_type), POINTER                        :: section
      45              : 
      46              :       TYPE(keyword_type), POINTER                        :: keyword
      47              : 
      48        48358 :       CPASSERT(.NOT. ASSOCIATED(section))
      49              :       CALL section_create(section, __LOCATION__, name="RS_GRID", &
      50              :                          description="Set options that influence how the realspace grids are being distributed in parallel runs.", &
      51        48358 :                           n_keywords=5, n_subsections=0, repeats=.TRUE.)
      52              : 
      53        48358 :       NULLIFY (keyword)
      54              :       CALL keyword_create(keyword, __LOCATION__, name="DISTRIBUTION_TYPE", &
      55              :                           description="Parallelization strategy.", &
      56              :                           usage="DISTRIBUTION_TYPE DISTRIBUTED", &
      57              :                           enum_c_vals=s2a("AUTOMATIC", "DISTRIBUTED", "REPLICATED"), &
      58              :                           enum_i_vals=[rsgrid_automatic, rsgrid_distributed, rsgrid_replicated], &
      59              :                           enum_desc=s2a("Use heuristic rules to decide between distributed and replicated", &
      60              :                                         "Force a distributed setup if possible", &
      61              :                                         "Force a replicated setup"), &
      62        48358 :                           default_i_val=rsgrid_automatic)
      63        48358 :       CALL section_add_keyword(section, keyword)
      64        48358 :       CALL keyword_release(keyword)
      65              : 
      66              :       CALL keyword_create(keyword, __LOCATION__, name="DISTRIBUTION_LAYOUT", &
      67              :                           description="Specifies the number of slices in the x, y and z directions. "// &
      68              :                           "-1 specifies that any number of slices is OK. "// &
      69              :                           "If a given distribution can not be satisfied, a replicated grid will result. "// &
      70              :                           "Also see LOCK_DISTRIBUTION.", &
      71              :                           usage="DISTRIBUTION_LAYOUT", &
      72              :                           repeats=.FALSE., n_var=3, &
      73        48358 :                           default_i_vals=[-1, -1, -1])
      74        48358 :       CALL section_add_keyword(section, keyword)
      75        48358 :       CALL keyword_release(keyword)
      76              : 
      77              :       CALL keyword_create(keyword, __LOCATION__, name="MAX_DISTRIBUTED_LEVEL", &
      78              :                           description="If the multigrid-level of a grid is larger than the parameter,"// &
      79              :                           " it will not be distributed in the automatic scheme.", &
      80              :                           usage="MAX_DISTRIBUTED_LEVEL 1", &
      81        48358 :                           default_i_val=2)
      82        48358 :       CALL section_add_keyword(section, keyword)
      83        48358 :       CALL keyword_release(keyword)
      84              : 
      85              :       CALL keyword_create(keyword, __LOCATION__, name="LOCK_DISTRIBUTION", &
      86              :                           description="Expert use only, only basic QS deals correctly with a non-default value. "// &
      87              :                           "If the distribution is locked, a grid will have the same distribution as "// &
      88              :                           "the next finer multigrid (provided it is distributed). "// &
      89              :                           "If unlocked, all grids can be distributed freely.", &
      90              :                           usage="LOCK_DISTRIBUTION TRUE", &
      91        48358 :                           default_l_val=.TRUE.)
      92        48358 :       CALL section_add_keyword(section, keyword)
      93        48358 :       CALL keyword_release(keyword)
      94              : 
      95              :       CALL keyword_create(keyword, __LOCATION__, name="MEMORY_FACTOR", &
      96              :                           description="A grid will only be distributed if the memory usage for that grid (including halo) "// &
      97              :                           "is smaller than a replicated grid by this parameter.", &
      98              :                           usage="MEMORY_FACTOR 4.0", &
      99        48358 :                           default_r_val=2.0_dp)
     100        48358 :       CALL section_add_keyword(section, keyword)
     101        48358 :       CALL keyword_release(keyword)
     102              : 
     103              :       CALL keyword_create(keyword, __LOCATION__, name="HALO_REDUCTION_FACTOR", &
     104              :                           description="Can be used to reduce the halo of the distributed grid (experimental features).", &
     105              :                           usage="HALO_REDUCTION_FACTOR 0.5", &
     106        48358 :                           default_r_val=1.0_dp)
     107        48358 :       CALL section_add_keyword(section, keyword)
     108        48358 :       CALL keyword_release(keyword)
     109        48358 :    END SUBROUTINE create_rsgrid_section
     110              : 
     111              : END MODULE input_cp2k_rsgrid