(git:374b731)
Loading...
Searching...
No Matches
swarm_input.F
Go to the documentation of this file.
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 Declares the input for swarm framework
10!> \author Ole Schuett
11! **************************************************************************************************
12MODULE swarm_input
13 USE cp_output_handling, ONLY: add_last_numeric,&
14 cp_print_key_section_create,&
15 low_print_level
16 USE glbopt_input, ONLY: glbopt_declare_input
17 USE input_constants, ONLY: swarm_do_glbopt
18 USE input_keyword_types, ONLY: keyword_create,&
19 keyword_release,&
20 keyword_type
21 USE input_section_types, ONLY: section_add_keyword,&
22 section_add_subsection,&
23 section_create,&
24 section_release,&
25 section_type
26 USE input_val_types, ONLY: integer_t
27 USE string_utilities, ONLY: s2a
28#include "../base/base_uses.f90"
29
30 IMPLICIT NONE
31 PRIVATE
32
33 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'swarm_input'
34
35 PUBLIC :: create_swarm_section
36
37CONTAINS
38
39! **************************************************************************************************
40!> \brief Declares the SWARM input section
41!> \param swarm_section ...
42!> \author Ole Schuett
43! **************************************************************************************************
44 SUBROUTINE create_swarm_section(swarm_section)
45 TYPE(section_type), POINTER :: swarm_section
46
47 TYPE(keyword_type), POINTER :: keyword
48 TYPE(section_type), POINTER :: print_section, printkey
49
50 NULLIFY (swarm_section, print_section, printkey, keyword)
51
52 CALL section_create(swarm_section, __location__, name="SWARM", &
53 description="Section to control swarm runs. "// &
54 "The swarm framework provides a common ground for master/worker algorithms.", &
55 repeats=.false.)
56
57 CALL keyword_create(keyword, __location__, name="BEHAVIOR", &
58 description="Which behaviour should control the swarm.", &
59 usage="BEHAVIOR <STRING>", &
60 default_i_val=swarm_do_glbopt, &
61 enum_c_vals=s2a("GLOBAL_OPT"), &
62 enum_desc=s2a("Runs global geometry optimisation"), &
63 enum_i_vals=(/swarm_do_glbopt/))
64 CALL section_add_keyword(swarm_section, keyword)
65 CALL keyword_release(keyword)
66
67 CALL keyword_create(keyword, __location__, name="NUMBER_OF_WORKERS", &
68 description="Number of workers used for swarm. "// &
69 "Of the total number of processors one is used for the master, "// &
70 "the remaining processors should be divisible by the number of workers.", &
71 type_of_var=integer_t)
72 CALL section_add_keyword(swarm_section, keyword)
73 CALL keyword_release(keyword)
74
75 CALL keyword_create(keyword, __location__, name="REPLAY_COMMUNICATION_LOG", &
76 description="Filename of communication log of previous run. Use this to restart a swarm.", &
77 repeats=.false., &
78 usage="REPLAY_COMMUNICATION_LOG <CHARACTER>", default_lc_val="swarm_translog_replay.xyz")
79 CALL section_add_keyword(swarm_section, keyword)
80 CALL keyword_release(keyword)
81
82 CALL keyword_create(keyword, __location__, name="MAX_ITER", &
83 description="The maximum number iterations the master should perform", &
84 type_of_var=integer_t, default_i_val=huge(1))
85 CALL section_add_keyword(swarm_section, keyword)
86 CALL keyword_release(keyword)
87
88 CALL section_create(print_section, __location__, name="PRINT", &
89 description="Controls the printing properties during a global optimization run", &
90 n_keywords=0, n_subsections=1, repeats=.true.)
91
92 CALL cp_print_key_section_create( &
93 printkey, __location__, "WORKER_RUN_INFO", &
94 description="Controls the printing of the worker's basic information during the global optimization", &
95 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
96 CALL section_add_subsection(print_section, printkey)
97 CALL section_release(printkey)
98
99 CALL cp_print_key_section_create( &
100 printkey, __location__, "MASTER_RUN_INFO", &
101 description="Controls the printing of the masters's basic information during the global optimization", &
102 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
103 CALL section_add_subsection(print_section, printkey)
104 CALL section_release(printkey)
105
106 CALL cp_print_key_section_create(printkey, __location__, "COMMUNICATION_LOG", &
107 description="Log all the communication between workers and master. Needed for restart.", &
108 print_level=low_print_level, common_iter_levels=1, &
109 filename="", unit_str="angstrom")
110 CALL section_add_subsection(print_section, printkey)
111 CALL section_release(printkey)
112
113 CALL section_add_subsection(swarm_section, print_section)
114 CALL section_release(print_section)
115
116 CALL glbopt_declare_input(swarm_section)
117
118 END SUBROUTINE create_swarm_section
119
120END MODULE swarm_input
121
string_utilities::s2a
Definition string_utilities.F:48
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::low_print_level
integer, parameter, public low_print_level
Definition cp_output_handling.F:73
cp_output_handling::add_last_numeric
integer, parameter, public add_last_numeric
Definition cp_output_handling.F:70
cp_output_handling::cp_print_key_section_create
subroutine, public cp_print_key_section_create(print_key_section, location, name, description, print_level, each_iter_names, each_iter_values, add_last, filename, common_iter_levels, citations, unit_str)
creates a print_key section
Definition cp_output_handling.F:174
glbopt_input
Declares the input for global optimization.
Definition glbopt_input.F:12
glbopt_input::glbopt_declare_input
subroutine, public glbopt_declare_input(swarm_section)
Declares the SWARMGLOBAL_OPT input section.
Definition glbopt_input.F:47
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::swarm_do_glbopt
integer, parameter, public swarm_do_glbopt
Definition input_constants.F:1158
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
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition input_section_types.F:560
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition input_section_types.F:231
input_val_types
a wrapper for basic fortran types.
Definition input_val_types.F:14
input_val_types::integer_t
integer, parameter, public integer_t
Definition input_val_types.F:41
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
swarm_input
Declares the input for swarm framework.
Definition swarm_input.F:12
swarm_input::create_swarm_section
subroutine, public create_swarm_section(swarm_section)
Declares the SWARM input section.
Definition swarm_input.F:45
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