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 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 : USE message_passing, ONLY: mp_para_env_type
24 : USE mixed_environment, ONLY: mixed_init
25 : USE mixed_environment_types, ONLY: mixed_env_create,&
26 : mixed_environment_type
27 : #include "./base/base_uses.f90"
28 :
29 : IMPLICIT NONE
30 :
31 : PRIVATE
32 :
33 : ! *** Global parameters ***
34 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'mixed_main'
35 :
36 : PUBLIC :: mixed_create_force_env
37 :
38 : CONTAINS
39 : ! **************************************************************************************************
40 : !> \brief Controls program flow for mixed calculations
41 : !> \param mixed_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 fschiff
48 : ! **************************************************************************************************
49 0 : SUBROUTINE mixed_create_force_env(mixed_env, root_section, para_env, &
50 : force_env_section, n_subforce_eval, use_motion_section)
51 :
52 : TYPE(mixed_environment_type), INTENT(OUT) :: mixed_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 = 'mixed_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
65 130 : 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 :
69 130 : CALL timeset(routineN, handle)
70 130 : logger => cp_get_default_logger()
71 : output_unit = cp_print_key_unit_nr(logger, force_env_section, "MIXED%PRINT%PROGRAM_RUN_INFO", &
72 130 : extension=".log")
73 :
74 130 : CALL mixed_env_create(mixed_env, para_env=para_env)
75 : ! Setup the new parallel env
76 130 : NULLIFY (group_partition)
77 130 : CALL section_vals_val_get(force_env_section, "MIXED%GROUP_PARTITION", n_rep_val=n_rep_val)
78 :
79 : ! Split the current communicator
80 390 : ALLOCATE (mixed_env%group_distribution(0:para_env%num_pe - 1))
81 130 : ALLOCATE (sub_para_env)
82 130 : IF (n_rep_val > 0) THEN
83 26 : CALL section_vals_val_get(force_env_section, "MIXED%GROUP_PARTITION", i_vals=i_vals)
84 78 : ALLOCATE (group_partition(0:SIZE(i_vals) - 1))
85 130 : group_partition(:) = i_vals
86 26 : ngroup_wish = SIZE(i_vals)
87 :
88 : CALL sub_para_env%from_split(para_env, mixed_env%ngroups, mixed_env%group_distribution, &
89 : n_subgroups=ngroup_wish, &
90 26 : group_partition=group_partition)
91 : ELSE
92 104 : CALL section_vals_val_get(force_env_section, "MIXED%NGROUPS", n_rep_val=n_rep_val)
93 104 : IF (n_rep_val > 0) THEN
94 76 : CALL section_vals_val_get(force_env_section, "MIXED%NGROUPS", i_val=ngroup_wish)
95 : ELSE
96 28 : ngroup_wish = n_subforce_eval
97 : END IF
98 104 : group_size_wish = MAX(1, para_env%num_pe/ngroup_wish)
99 :
100 : CALL sub_para_env%from_split(para_env, mixed_env%ngroups, mixed_env%group_distribution, &
101 104 : subgroup_min_size=group_size_wish)
102 : END IF
103 :
104 130 : IF (output_unit > 0) THEN
105 65 : WRITE (output_unit, FMT="(T2,A,T71,I10)") "MIXED_ENV| Number of created MPI groups:", mixed_env%ngroups
106 65 : WRITE (output_unit, FMT="(T2,A)", ADVANCE="NO") "MIXED_ENV| Task to group correspondence:"
107 195 : DO i = 0, para_env%num_pe - 1
108 130 : IF (MODULO(i, 4) == 0) WRITE (output_unit, *)
109 : WRITE (output_unit, FMT='(A3,I4,A3,I4,A1)', ADVANCE="NO") &
110 195 : " (", i, " : ", mixed_env%group_distribution(i), ")"
111 : END DO
112 65 : WRITE (output_unit, *)
113 : END IF
114 130 : IF (ASSOCIATED(group_partition)) THEN
115 26 : DEALLOCATE (group_partition)
116 : END IF
117 : ! Allocate para_env and handle the several loggers
118 600 : ALLOCATE (mixed_env%sub_para_env(mixed_env%ngroups))
119 600 : ALLOCATE (mixed_env%sub_logger(mixed_env%ngroups))
120 390 : ALLOCATE (mixed_env%energies(n_subforce_eval))
121 : !
122 130 : NULLIFY (logger)
123 130 : i = mixed_env%group_distribution(para_env%mepos) + 1
124 : ! Create sub_para_env
125 130 : mixed_env%sub_para_env(i)%para_env => sub_para_env
126 : ! Create sub_logger
127 130 : IF (mixed_env%sub_para_env(i)%para_env%is_source()) THEN
128 : ! Redirecting output of subforce_eval to file..
129 : CALL section_vals_val_get(root_section, "GLOBAL%PROJECT_NAME", &
130 105 : c_val=input_file_path)
131 105 : lp = LEN_TRIM(input_file_path)
132 : input_file_path(lp + 1:LEN(input_file_path)) = "-r-"// &
133 105 : ADJUSTL(cp_to_string(i))
134 105 : lp = LEN_TRIM(input_file_path)
135 105 : output_file_path = input_file_path(1:lp)//".out"
136 : CALL open_file(file_name=output_file_path, file_status="UNKNOWN", &
137 : file_action="WRITE", file_position="APPEND", &
138 105 : unit_number=unit_nr)
139 : ELSE
140 25 : unit_nr = -1
141 : END IF
142 : CALL cp_logger_create(mixed_env%sub_logger(i)%p, &
143 : para_env=mixed_env%sub_para_env(i)%para_env, &
144 : default_global_unit_nr=unit_nr, &
145 130 : close_global_unit_on_dealloc=.FALSE.)
146 : ! Try to use better names for the local log if it is not too late
147 : CALL section_vals_val_get(root_section, "GLOBAL%OUTPUT_FILE_NAME", &
148 130 : c_val=c_val)
149 130 : IF (c_val /= "") THEN
150 : CALL cp_logger_set(mixed_env%sub_logger(i)%p, &
151 6 : local_filename=TRIM(c_val)//"_localLog")
152 : END IF
153 130 : CALL section_vals_val_get(root_section, "GLOBAL%PROJECT", c_val=c_val)
154 130 : IF (c_val /= "") THEN
155 : CALL cp_logger_set(mixed_env%sub_logger(i)%p, &
156 130 : local_filename=TRIM(c_val)//"_localLog")
157 : END IF
158 130 : mixed_env%sub_logger(i)%p%iter_info%project_name = c_val
159 : CALL section_vals_val_get(root_section, "GLOBAL%PRINT_LEVEL", &
160 130 : i_val=mixed_env%sub_logger(i)%p%iter_info%print_level)
161 :
162 : ! *** initializations for the setup of the MIXED environment ***
163 : CALL mixed_init(mixed_env, root_section, para_env, force_env_section, &
164 130 : use_motion_section)
165 130 : CALL timestop(handle)
166 :
167 260 : END SUBROUTINE mixed_create_force_env
168 :
169 : END MODULE mixed_main
|
