LCOV - code coverage report
Current view: top level - src - embed_main.F (source / functions) Hit Total Coverage
Test: CP2K Regtests (git:0de0cc2) Lines: 50 58 86.2 %
Date: 2024-03-28 07:31:50 Functions: 1 1 100.0 %

          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

Generated by: LCOV version 1.15