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 : !> \brief Declares the input for swarm framework
10 : !> \author Ole Schuett
11 : ! **************************************************************************************************
12 : MODULE 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 :
37 : CONTAINS
38 :
39 : ! **************************************************************************************************
40 : !> \brief Declares the SWARM input section
41 : !> \param swarm_section ...
42 : !> \author Ole Schuett
43 : ! **************************************************************************************************
44 9284 : 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 9284 : 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 9284 : 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 9284 : enum_i_vals=[swarm_do_glbopt])
64 9284 : CALL section_add_keyword(swarm_section, keyword)
65 9284 : 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 9284 : type_of_var=integer_t)
72 9284 : CALL section_add_keyword(swarm_section, keyword)
73 9284 : 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 9284 : usage="REPLAY_COMMUNICATION_LOG <CHARACTER>", default_lc_val="swarm_translog_replay.xyz")
79 9284 : CALL section_add_keyword(swarm_section, keyword)
80 9284 : 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 9284 : type_of_var=integer_t, default_i_val=HUGE(1))
85 9284 : CALL section_add_keyword(swarm_section, keyword)
86 9284 : 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 9284 : 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 9284 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
96 9284 : CALL section_add_subsection(print_section, printkey)
97 9284 : 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 9284 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
103 9284 : CALL section_add_subsection(print_section, printkey)
104 9284 : 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 9284 : filename="", unit_str="angstrom")
110 9284 : CALL section_add_subsection(print_section, printkey)
111 9284 : CALL section_release(printkey)
112 :
113 9284 : CALL section_add_subsection(swarm_section, print_section)
114 9284 : CALL section_release(print_section)
115 :
116 9284 : CALL glbopt_declare_input(swarm_section)
117 :
118 9284 : END SUBROUTINE create_swarm_section
119 :
120 : END MODULE swarm_input
121 :
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