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 perform biased molecular dynamics (H= k H1 + (1-k) H2 [linear or general mixing)
10 : !> \author fschiff 11.06
11 : ! **************************************************************************************************
12 : MODULE mixed_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 input_section_types, ONLY: section_vals_type,&
21 : section_vals_val_get
22 : USE kinds, ONLY: default_path_length,&
23 : default_string_length
24 : USE message_passing, ONLY: mp_para_env_type
25 : USE mixed_environment, ONLY: mixed_init
26 : USE mixed_environment_types, ONLY: mixed_env_create,&
27 : mixed_environment_type
28 : #include "./base/base_uses.f90"
29 :
30 : IMPLICIT NONE
31 :
32 : PRIVATE
33 :
34 : ! Global parameters
35 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'mixed_main'
36 :
37 : PUBLIC :: mixed_create_force_env
38 :
39 : CONTAINS
40 : ! **************************************************************************************************
41 : !> \brief Controls program flow for mixed calculations
42 : !> \param mixed_env ...
43 : !> \param root_section ...
44 : !> \param para_env ...
45 : !> \param force_env_section ...
46 : !> \param n_subforce_eval ...
47 : !> \param use_motion_section ...
48 : !> \author fschiff
49 : ! **************************************************************************************************
50 0 : SUBROUTINE mixed_create_force_env(mixed_env, root_section, para_env, &
51 : force_env_section, n_subforce_eval, use_motion_section)
52 :
53 : TYPE(mixed_environment_type), INTENT(OUT) :: mixed_env
54 : TYPE(section_vals_type), POINTER :: root_section
55 : TYPE(mp_para_env_type), POINTER :: para_env
56 : TYPE(section_vals_type), POINTER :: force_env_section
57 : INTEGER, INTENT(IN) :: n_subforce_eval
58 : LOGICAL, INTENT(IN) :: use_motion_section
59 :
60 : CHARACTER(LEN=*), PARAMETER :: routineN = 'mixed_create_force_env'
61 :
62 : CHARACTER(len=default_path_length) :: c_val, input_file_path, output_file_path
63 : INTEGER :: group_size_wish, handle, i, lp, &
64 : n_rep_val, ngroup_wish, output_unit, &
65 : unit_nr
66 130 : INTEGER, DIMENSION(:), POINTER :: group_partition, i_vals
67 : TYPE(cp_logger_type), POINTER :: logger
68 : TYPE(mp_para_env_type), POINTER :: sub_para_env
69 :
70 130 : CALL timeset(routineN, handle)
71 130 : logger => cp_get_default_logger()
72 : output_unit = cp_print_key_unit_nr(logger, force_env_section, "MIXED%PRINT%PROGRAM_RUN_INFO", &
73 130 : extension=".log")
74 :
75 130 : CALL mixed_env_create(mixed_env, para_env=para_env)
76 : ! Setup the new parallel env
77 130 : NULLIFY (group_partition)
78 130 : CALL section_vals_val_get(force_env_section, "MIXED%GROUP_PARTITION", n_rep_val=n_rep_val)
79 :
80 : ! Split the current communicator
81 390 : ALLOCATE (mixed_env%group_distribution(0:para_env%num_pe - 1))
82 130 : ALLOCATE (sub_para_env)
83 130 : IF (n_rep_val > 0) THEN
84 26 : CALL section_vals_val_get(force_env_section, "MIXED%GROUP_PARTITION", i_vals=i_vals)
85 78 : ALLOCATE (group_partition(0:SIZE(i_vals) - 1))
86 130 : group_partition(:) = i_vals
87 26 : ngroup_wish = SIZE(i_vals)
88 :
89 : CALL sub_para_env%from_split(para_env, mixed_env%ngroups, mixed_env%group_distribution, &
90 : n_subgroups=ngroup_wish, &
91 26 : group_partition=group_partition)
92 : ELSE
93 104 : CALL section_vals_val_get(force_env_section, "MIXED%NGROUPS", n_rep_val=n_rep_val)
94 104 : IF (n_rep_val > 0) THEN
95 76 : CALL section_vals_val_get(force_env_section, "MIXED%NGROUPS", i_val=ngroup_wish)
96 : ELSE
97 28 : ngroup_wish = n_subforce_eval
98 : END IF
99 104 : group_size_wish = MAX(1, para_env%num_pe/ngroup_wish)
100 :
101 : CALL sub_para_env%from_split(para_env, mixed_env%ngroups, mixed_env%group_distribution, &
102 104 : subgroup_min_size=group_size_wish)
103 : END IF
104 :
105 130 : IF (output_unit > 0) THEN
106 65 : WRITE (output_unit, FMT="(T2,A,T71,I10)") "MIXED_ENV| Number of created MPI groups:", mixed_env%ngroups
107 65 : WRITE (output_unit, FMT="(T2,A)", ADVANCE="NO") "MIXED_ENV| Task to group correspondence:"
108 195 : DO i = 0, para_env%num_pe - 1
109 130 : IF (MODULO(i, 4) == 0) WRITE (output_unit, *)
110 : WRITE (output_unit, FMT='(A3,I4,A3,I4,A1)', ADVANCE="NO") &
111 195 : " (", i, " : ", mixed_env%group_distribution(i), ")"
112 : END DO
113 65 : WRITE (output_unit, *)
114 : END IF
115 130 : IF (ASSOCIATED(group_partition)) THEN
116 26 : DEALLOCATE (group_partition)
117 : END IF
118 : ! Allocate para_env and handle the several loggers
119 600 : ALLOCATE (mixed_env%sub_para_env(mixed_env%ngroups))
120 600 : ALLOCATE (mixed_env%sub_logger(mixed_env%ngroups))
121 390 : ALLOCATE (mixed_env%energies(n_subforce_eval))
122 : !
123 130 : NULLIFY (logger)
124 130 : i = mixed_env%group_distribution(para_env%mepos) + 1
125 : ! Create sub_para_env
126 130 : mixed_env%sub_para_env(i)%para_env => sub_para_env
127 : ! Create sub_logger
128 130 : IF (mixed_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", &
131 105 : c_val=input_file_path)
132 105 : lp = LEN_TRIM(input_file_path)
133 : input_file_path(lp + 1:LEN(input_file_path)) = "-r-"// &
134 105 : ADJUSTL(cp_to_string(i))
135 105 : lp = LEN_TRIM(input_file_path)
136 105 : 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", &
139 105 : unit_number=unit_nr)
140 : ELSE
141 25 : unit_nr = -1
142 : END IF
143 : CALL cp_logger_create(mixed_env%sub_logger(i)%p, &
144 : para_env=mixed_env%sub_para_env(i)%para_env, &
145 : default_global_unit_nr=unit_nr, &
146 130 : 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", &
149 130 : c_val=c_val)
150 130 : IF (c_val /= "") THEN
151 : CALL cp_logger_set(mixed_env%sub_logger(i)%p, &
152 6 : local_filename=TRIM(c_val)//"_localLog")
153 : END IF
154 130 : CALL section_vals_val_get(root_section, "GLOBAL%PROJECT", c_val=c_val)
155 130 : IF (c_val /= "") THEN
156 : CALL cp_logger_set(mixed_env%sub_logger(i)%p, &
157 130 : local_filename=TRIM(c_val)//"_localLog")
158 : END IF
159 130 : IF (LEN_TRIM(c_val) > default_string_length) THEN
160 0 : CPWARN("The project name will be truncated.")
161 : END IF
162 130 : mixed_env%sub_logger(i)%p%iter_info%project_name = TRIM(c_val)
163 : CALL section_vals_val_get(root_section, "GLOBAL%PRINT_LEVEL", &
164 130 : i_val=mixed_env%sub_logger(i)%p%iter_info%print_level)
165 :
166 : ! Initializations for the setup of the MIXED environment
167 : CALL mixed_init(mixed_env, root_section, para_env, force_env_section, &
168 130 : use_motion_section)
169 130 : CALL timestop(handle)
170 :
171 260 : END SUBROUTINE mixed_create_force_env
172 :
173 : END MODULE mixed_main
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