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mixed_main.F
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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! **************************************************************************************************
12MODULE 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
38CONTAINS
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 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 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 CALL timeset(routinen, handle)
70 logger => cp_get_default_logger()
71 output_unit = cp_print_key_unit_nr(logger, force_env_section, "MIXED%PRINT%PROGRAM_RUN_INFO", &
72 extension=".log")
73
74 CALL mixed_env_create(mixed_env, para_env=para_env)
75 ! Setup the new parallel env
76 NULLIFY (group_partition)
77 CALL section_vals_val_get(force_env_section, "MIXED%GROUP_PARTITION", n_rep_val=n_rep_val)
78
79 ! Split the current communicator
80 ALLOCATE (mixed_env%group_distribution(0:para_env%num_pe - 1))
81 ALLOCATE (sub_para_env)
82 IF (n_rep_val > 0) THEN
83 CALL section_vals_val_get(force_env_section, "MIXED%GROUP_PARTITION", i_vals=i_vals)
84 ALLOCATE (group_partition(0:SIZE(i_vals) - 1))
85 group_partition(:) = i_vals
86 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 group_partition=group_partition)
91 ELSE
92 CALL section_vals_val_get(force_env_section, "MIXED%NGROUPS", n_rep_val=n_rep_val)
93 IF (n_rep_val > 0) THEN
94 CALL section_vals_val_get(force_env_section, "MIXED%NGROUPS", i_val=ngroup_wish)
95 ELSE
96 ngroup_wish = n_subforce_eval
97 END IF
98 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 subgroup_min_size=group_size_wish)
102 END IF
103
104 IF (output_unit > 0) THEN
105 WRITE (output_unit, fmt="(T2,A,T71,I10)") "MIXED_ENV| Number of created MPI groups:", mixed_env%ngroups
106 WRITE (output_unit, fmt="(T2,A)", advance="NO") "MIXED_ENV| Task to group correspondence:"
107 DO i = 0, para_env%num_pe - 1
108 IF (modulo(i, 4) == 0) WRITE (output_unit, *)
109 WRITE (output_unit, fmt='(A3,I4,A3,I4,A1)', advance="NO") &
110 " (", i, " : ", mixed_env%group_distribution(i), ")"
111 END DO
112 WRITE (output_unit, *)
113 END IF
114 IF (ASSOCIATED(group_partition)) THEN
115 DEALLOCATE (group_partition)
116 END IF
117 ! Allocate para_env and handle the several loggers
118 ALLOCATE (mixed_env%sub_para_env(mixed_env%ngroups))
119 ALLOCATE (mixed_env%sub_logger(mixed_env%ngroups))
120 ALLOCATE (mixed_env%energies(n_subforce_eval))
121 !
122 NULLIFY (logger)
123 i = mixed_env%group_distribution(para_env%mepos) + 1
124 ! Create sub_para_env
125 mixed_env%sub_para_env(i)%para_env => sub_para_env
126 ! Create sub_logger
127 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 c_val=input_file_path)
131 lp = len_trim(input_file_path)
132 input_file_path(lp + 1:len(input_file_path)) = "-r-"// &
133 adjustl(cp_to_string(i))
134 lp = len_trim(input_file_path)
135 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 unit_number=unit_nr)
139 ELSE
140 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 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 c_val=c_val)
149 IF (c_val /= "") THEN
150 CALL cp_logger_set(mixed_env%sub_logger(i)%p, &
151 local_filename=trim(c_val)//"_localLog")
152 END IF
153 CALL section_vals_val_get(root_section, "GLOBAL%PROJECT", c_val=c_val)
154 IF (c_val /= "") THEN
155 CALL cp_logger_set(mixed_env%sub_logger(i)%p, &
156 local_filename=trim(c_val)//"_localLog")
157 END IF
158 mixed_env%sub_logger(i)%p%iter_info%project_name = c_val
159 CALL section_vals_val_get(root_section, "GLOBAL%PRINT_LEVEL", &
160 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 use_motion_section)
165 CALL timestop(handle)
166
167 END SUBROUTINE mixed_create_force_env
168
169END MODULE mixed_main
modulo
static GRID_HOST_DEVICE int modulo(int a, int m)
Equivalent of Fortran's MODULO, which always return a positive number. https://gcc....
Definition grid_common.h:117
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
cp_files
Utility routines to open and close files. Tracking of preconnections.
Definition cp_files.F:16
cp_files::open_file
subroutine, public open_file(file_name, file_status, file_form, file_action, file_position, file_pad, unit_number, debug, skip_get_unit_number, file_access)
Opens the requested file using a free unit number.
Definition cp_files.F:308
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_logger_set
subroutine, public cp_logger_set(logger, local_filename, global_filename)
sets various attributes of the given logger
Definition cp_log_handling.F:717
cp_log_handling::cp_logger_create
subroutine, public cp_logger_create(logger, para_env, print_level, default_global_unit_nr, default_local_unit_nr, global_filename, local_filename, close_global_unit_on_dealloc, iter_info, close_local_unit_on_dealloc, suffix, template_logger)
initializes a logger
Definition cp_log_handling.F:285
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
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::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:803
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_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1040
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
mixed_environment_types
Definition mixed_environment_types.F:11
mixed_environment_types::mixed_env_create
subroutine, public mixed_env_create(mixed_env, para_env)
allocates and intitializes a mixed_env
Definition mixed_environment_types.F:283
mixed_environment
initialize mixed environment
Definition mixed_environment.F:12
mixed_environment::mixed_init
subroutine, public mixed_init(mixed_env, root_section, para_env, force_env_section, use_motion_section)
reads the input and database file for mixed
Definition mixed_environment.F:61
mixed_main
perform biased molecular dynamics (H= k H1 + (1-k) H2 [linear or general mixing)
Definition mixed_main.F:12
mixed_main::mixed_create_force_env
subroutine, public mixed_create_force_env(mixed_env, root_section, para_env, force_env_section, n_subforce_eval, use_motion_section)
Controls program flow for mixed calculations.
Definition mixed_main.F:51
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
mixed_environment_types::mixed_environment_type
Definition mixed_environment_types.F:64