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 Main force create for embedding
10 : !> \author Vladimir Rybkin 02.2018
11 : ! **************************************************************************************************
12 : MODULE embed_main
13 : USE cp_files, ONLY: open_file
14 : USE cp_log_handling, ONLY: cp_get_default_logger,&
15 : cp_logger_create,&
16 : cp_logger_set,&
17 : cp_logger_type,&
18 : cp_to_string
19 : USE cp_output_handling, ONLY: cp_print_key_unit_nr
20 : USE embed_environment, ONLY: embed_init
21 : USE embed_types, ONLY: embed_env_create,&
22 : embed_env_type
23 : USE input_section_types, ONLY: section_vals_type,&
24 : section_vals_val_get
25 : USE kinds, ONLY: default_path_length
26 : USE message_passing, ONLY: mp_para_env_type
27 : #include "./base/base_uses.f90"
28 :
29 : IMPLICIT NONE
30 :
31 : PRIVATE
32 :
33 : ! *** Global parameters ***
34 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'embed_main'
35 :
36 : PUBLIC :: embed_create_force_env
37 :
38 : CONTAINS
39 : ! **************************************************************************************************
40 : !> \brief Controls program flow for embedded calculations
41 : !> \param embed_env ...
42 : !> \param root_section ...
43 : !> \param para_env ...
44 : !> \param force_env_section ...
45 : !> \param n_subforce_eval ...
46 : !> \param use_motion_section ...
47 : !> \author Vladimir Rybkin
48 : ! **************************************************************************************************
49 24 : SUBROUTINE embed_create_force_env(embed_env, root_section, para_env, &
50 : force_env_section, n_subforce_eval, use_motion_section)
51 :
52 : TYPE(embed_env_type), INTENT(OUT) :: embed_env
53 : TYPE(section_vals_type), POINTER :: root_section
54 : TYPE(mp_para_env_type), POINTER :: para_env
55 : TYPE(section_vals_type), POINTER :: force_env_section
56 : INTEGER, INTENT(IN) :: n_subforce_eval
57 : LOGICAL, INTENT(IN) :: use_motion_section
58 :
59 : CHARACTER(LEN=*), PARAMETER :: routineN = 'embed_create_force_env'
60 :
61 : CHARACTER(len=default_path_length) :: c_val, input_file_path, output_file_path
62 : INTEGER :: group_size_wish, handle, i, lp, &
63 : n_rep_val, ngroup_wish, output_unit, &
64 : unit_nr
65 24 : INTEGER, DIMENSION(:), POINTER :: group_partition, i_vals
66 : TYPE(cp_logger_type), POINTER :: logger
67 : TYPE(mp_para_env_type), POINTER :: sub_para_env
68 :
69 24 : CALL timeset(routineN, handle)
70 24 : logger => cp_get_default_logger()
71 : output_unit = cp_print_key_unit_nr(logger, force_env_section, "EMBED%PRINT%PROGRAM_RUN_INFO", &
72 24 : extension=".log")
73 :
74 24 : CALL embed_env_create(embed_env, para_env=para_env)
75 : ! Setup the new parallel env
76 24 : NULLIFY (group_partition)
77 24 : CALL section_vals_val_get(force_env_section, "EMBED%GROUP_PARTITION", n_rep_val=n_rep_val)
78 :
79 : ! Split the current communicator
80 72 : ALLOCATE (embed_env%group_distribution(0:para_env%num_pe - 1))
81 24 : ALLOCATE (sub_para_env)
82 24 : IF (n_rep_val > 0) THEN
83 0 : CALL section_vals_val_get(force_env_section, "EMBED%GROUP_PARTITION", i_vals=i_vals)
84 0 : ALLOCATE (group_partition(0:SIZE(i_vals) - 1))
85 0 : group_partition(:) = i_vals
86 0 : ngroup_wish = SIZE(i_vals)
87 :
88 : CALL sub_para_env%from_split(para_env, embed_env%ngroups, embed_env%group_distribution, &
89 : n_subgroups=ngroup_wish, &
90 0 : group_partition=group_partition)
91 : ELSE
92 24 : CALL section_vals_val_get(force_env_section, "EMBED%NGROUPS", n_rep_val=n_rep_val)
93 24 : IF (n_rep_val > 0) THEN
94 24 : CALL section_vals_val_get(force_env_section, "EMBED%NGROUPS", i_val=ngroup_wish)
95 24 : IF (ngroup_wish .NE. 1) CPABORT("Embedding runs with NGROUP=1 and no group partitioning")
96 : ELSE
97 0 : ngroup_wish = n_subforce_eval
98 : END IF
99 24 : group_size_wish = MAX(1, para_env%num_pe/ngroup_wish)
100 :
101 : CALL sub_para_env%from_split(para_env, embed_env%ngroups, embed_env%group_distribution, &
102 24 : subgroup_min_size=group_size_wish)
103 : END IF
104 :
105 24 : IF (output_unit > 0) THEN
106 12 : WRITE (output_unit, FMT="(T2,A,T71,I10)") "EMBED_ENV| Number of created MPI groups:", embed_env%ngroups
107 12 : WRITE (output_unit, FMT="(T2,A)", ADVANCE="NO") "EMBED_ENV| Task to group correspondence:"
108 36 : DO i = 0, para_env%num_pe - 1
109 24 : IF (MODULO(i, 4) == 0) WRITE (output_unit, *)
110 : WRITE (output_unit, FMT='(A3,I4,A3,I4,A1)', ADVANCE="NO") &
111 36 : " (", i, " : ", embed_env%group_distribution(i), ")"
112 : END DO
113 12 : WRITE (output_unit, *)
114 : END IF
115 24 : IF (ASSOCIATED(group_partition)) THEN
116 0 : DEALLOCATE (group_partition)
117 : END IF
118 : ! Allocate para_env and handle the several loggers
119 96 : ALLOCATE (embed_env%sub_para_env(embed_env%ngroups))
120 96 : ALLOCATE (embed_env%sub_logger(embed_env%ngroups))
121 72 : ALLOCATE (embed_env%energies(n_subforce_eval))
122 : !
123 24 : NULLIFY (logger)
124 24 : i = embed_env%group_distribution(para_env%mepos) + 1
125 : ! Create sub_para_env
126 24 : embed_env%sub_para_env(i)%para_env => sub_para_env
127 : ! Create sub_logger
128 24 : IF (embed_env%sub_para_env(i)%para_env%is_source()) THEN
129 : ! Redirecting output of subforce_eval to file..
130 : CALL section_vals_val_get(root_section, "GLOBAL%PROJECT_NAME", &
131 12 : c_val=input_file_path)
132 12 : lp = LEN_TRIM(input_file_path)
133 : input_file_path(lp + 1:LEN(input_file_path)) = "-r-"// &
134 12 : ADJUSTL(cp_to_string(i))
135 12 : lp = LEN_TRIM(input_file_path)
136 12 : output_file_path = input_file_path(1:lp)//".out"
137 : CALL open_file(file_name=output_file_path, file_status="UNKNOWN", &
138 : file_action="WRITE", file_position="APPEND", &
139 12 : unit_number=unit_nr)
140 : ELSE
141 12 : unit_nr = -1
142 : END IF
143 : CALL cp_logger_create(embed_env%sub_logger(i)%p, &
144 : para_env=embed_env%sub_para_env(i)%para_env, &
145 : default_global_unit_nr=unit_nr, &
146 24 : close_global_unit_on_dealloc=.FALSE.)
147 : ! Try to use better names for the local log if it is not too late
148 : CALL section_vals_val_get(root_section, "GLOBAL%OUTPUT_FILE_NAME", &
149 24 : c_val=c_val)
150 24 : IF (c_val /= "") THEN
151 : CALL cp_logger_set(embed_env%sub_logger(i)%p, &
152 0 : local_filename=TRIM(c_val)//"_localLog")
153 : END IF
154 24 : CALL section_vals_val_get(root_section, "GLOBAL%PROJECT", c_val=c_val)
155 24 : IF (c_val /= "") THEN
156 : CALL cp_logger_set(embed_env%sub_logger(i)%p, &
157 24 : local_filename=TRIM(c_val)//"_localLog")
158 : END IF
159 24 : embed_env%sub_logger(i)%p%iter_info%project_name = c_val
160 : CALL section_vals_val_get(root_section, "GLOBAL%PRINT_LEVEL", &
161 24 : i_val=embed_env%sub_logger(i)%p%iter_info%print_level)
162 :
163 : ! *** initializations for the setup of the EMBED environment ***
164 : CALL embed_init(embed_env, root_section, para_env, force_env_section, &
165 24 : use_motion_section)
166 24 : CALL timestop(handle)
167 :
168 48 : END SUBROUTINE embed_create_force_env
169 :
170 : END MODULE embed_main
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