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input_cp2k_distribution.F
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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! **************************************************************************************************
14MODULE 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
36CONTAINS
37
38! **************************************************************************************************
39!> \brief Creates the distribution section
40!> \param section the section to create
41!> \author Joost VandeVondele
42! **************************************************************************************************
43 SUBROUTINE create_distribution_section(section)
44 TYPE(section_type), POINTER :: section
45
46 TYPE(keyword_type), POINTER :: keyword
47
48 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 n_keywords=2, n_subsections=2, repeats=.false.)
52
53 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 default_i_val=model_block_count)
64 CALL section_add_keyword(section, keyword)
65 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 default_l_val=.false., lone_keyword_l_val=.true.)
73 CALL section_add_keyword(section, keyword)
74 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 default_l_val=.false., lone_keyword_l_val=.true.)
81 CALL section_add_keyword(section, keyword)
82 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 default_l_val=.true., lone_keyword_l_val=.true.)
89 CALL section_add_keyword(section, keyword)
90 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 default_l_val=.false., lone_keyword_l_val=.true.)
97 CALL section_add_keyword(section, keyword)
98 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 default_l_val=.false., lone_keyword_l_val=.true.)
104 CALL section_add_keyword(section, keyword)
105 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 default_l_val=.true., lone_keyword_l_val=.true.)
111 CALL section_add_keyword(section, keyword)
112 CALL keyword_release(keyword)
113
114 END SUBROUTINE create_distribution_section
115
116END MODULE input_cp2k_distribution
string_utilities::s2a
Definition string_utilities.F:48
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::model_block_count
integer, parameter, public model_block_count
Definition input_constants.F:790
input_constants::model_block_lmax
integer, parameter, public model_block_lmax
Definition input_constants.F:790
input_constants::model_block_surface
integer, parameter, public model_block_surface
Definition input_constants.F:790
input_cp2k_distribution
function that builds the distribution section of the input
Definition input_cp2k_distribution.F:14
input_cp2k_distribution::create_distribution_section
subroutine, public create_distribution_section(section)
Creates the distribution section.
Definition input_cp2k_distribution.F:44
input_keyword_types
represents keywords in an input
Definition input_keyword_types.F:14
input_keyword_types::keyword_release
subroutine, public keyword_release(keyword)
releases the given keyword (see doc/ReferenceCounting.html)
Definition input_keyword_types.F:426
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition input_keyword_types.F:155
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations)
creates a list of keywords
Definition input_section_types.F:156
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition input_section_types.F:504
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
input_keyword_types::keyword_type
represent a keyword in the input
Definition input_keyword_types.F:88
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102