LCOV - code coverage report
Current view: top level - src/motion - neb_io.F (source / functions) Coverage Total Hit
Test: CP2K Regtests (git:42dac4a) Lines: 91.6 % 226 207
Test Date: 2025-07-25 12:55:17 Functions: 100.0 % 6 6

            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 I/O Module for Nudged Elastic Band Calculation
      10              : !> \note
      11              : !>      Numerical accuracy for parallel runs:
      12              : !>       Each replica starts the SCF run from the one optimized
      13              : !>       in a previous run. It may happen then energies and derivatives
      14              : !>       of a serial run and a parallel run could be slightly different
      15              : !>       'cause of a different starting density matrix.
      16              : !>       Exact results are obtained using:
      17              : !>          EXTRAPOLATION USE_GUESS in QS section (Teo 09.2006)
      18              : !> \author Teodoro Laino 10.2006
      19              : ! **************************************************************************************************
      20              : MODULE neb_io
      21              :    USE cell_types,                      ONLY: cell_type
      22              :    USE cp2k_info,                       ONLY: get_runtime_info
      23              :    USE cp_files,                        ONLY: close_file,&
      24              :                                               open_file
      25              :    USE cp_log_handling,                 ONLY: cp_add_default_logger,&
      26              :                                               cp_get_default_logger,&
      27              :                                               cp_logger_type,&
      28              :                                               cp_rm_default_logger,&
      29              :                                               cp_to_string
      30              :    USE cp_output_handling,              ONLY: cp_print_key_finished_output,&
      31              :                                               cp_print_key_unit_nr
      32              :    USE cp_units,                        ONLY: cp_unit_from_cp2k
      33              :    USE f77_interface,                   ONLY: f_env_add_defaults,&
      34              :                                               f_env_rm_defaults,&
      35              :                                               f_env_type
      36              :    USE force_env_types,                 ONLY: force_env_get,&
      37              :                                               use_mixed_force
      38              :    USE header,                          ONLY: cp2k_footer
      39              :    USE input_constants,                 ONLY: band_md_opt,&
      40              :                                               do_sm,&
      41              :                                               dump_xmol,&
      42              :                                               pot_neb_fe,&
      43              :                                               pot_neb_full,&
      44              :                                               pot_neb_me
      45              :    USE input_cp2k_neb,                  ONLY: create_band_section
      46              :    USE input_cp2k_restarts,             ONLY: write_restart
      47              :    USE input_enumeration_types,         ONLY: enum_i2c,&
      48              :                                               enumeration_type
      49              :    USE input_keyword_types,             ONLY: keyword_get,&
      50              :                                               keyword_type
      51              :    USE input_section_types,             ONLY: section_get_keyword,&
      52              :                                               section_release,&
      53              :                                               section_type,&
      54              :                                               section_vals_get,&
      55              :                                               section_vals_get_subs_vals,&
      56              :                                               section_vals_type,&
      57              :                                               section_vals_val_get,&
      58              :                                               section_vals_val_set
      59              :    USE kinds,                           ONLY: default_path_length,&
      60              :                                               default_string_length,&
      61              :                                               dp
      62              :    USE machine,                         ONLY: m_flush
      63              :    USE neb_md_utils,                    ONLY: get_temperatures
      64              :    USE neb_types,                       ONLY: neb_type,&
      65              :                                               neb_var_type
      66              :    USE particle_methods,                ONLY: write_particle_coordinates
      67              :    USE particle_types,                  ONLY: get_particle_pos_or_vel,&
      68              :                                               particle_type
      69              :    USE physcon,                         ONLY: angstrom
      70              :    USE replica_types,                   ONLY: replica_env_type
      71              : #include "../base/base_uses.f90"
      72              : 
      73              :    IMPLICIT NONE
      74              :    PRIVATE
      75              :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'neb_io'
      76              : 
      77              :    PUBLIC :: read_neb_section, &
      78              :              dump_neb_info, &
      79              :              dump_replica_coordinates, &
      80              :              handle_band_file_names, &
      81              :              neb_rep_env_map_info
      82              : 
      83              : CONTAINS
      84              : 
      85              : ! **************************************************************************************************
      86              : !> \brief Read data from the NEB input section
      87              : !> \param neb_env ...
      88              : !> \param neb_section ...
      89              : !> \author Teodoro Laino 09.2006
      90              : ! **************************************************************************************************
      91           34 :    SUBROUTINE read_neb_section(neb_env, neb_section)
      92              :       TYPE(neb_type), POINTER                            :: neb_env
      93              :       TYPE(section_vals_type), POINTER                   :: neb_section
      94              : 
      95              :       LOGICAL                                            :: explicit
      96              :       TYPE(section_vals_type), POINTER                   :: wrk_section
      97              : 
      98           34 :       CPASSERT(ASSOCIATED(neb_env))
      99           34 :       neb_env%istep = 0
     100           34 :       CALL section_vals_val_get(neb_section, "BAND_TYPE", i_val=neb_env%id_type)
     101           34 :       CALL section_vals_val_get(neb_section, "NUMBER_OF_REPLICA", i_val=neb_env%number_of_replica)
     102           34 :       CALL section_vals_val_get(neb_section, "K_SPRING", r_val=neb_env%K)
     103           34 :       CALL section_vals_val_get(neb_section, "ROTATE_FRAMES", l_val=neb_env%rotate_frames)
     104           34 :       CALL section_vals_val_get(neb_section, "ALIGN_FRAMES", l_val=neb_env%align_frames)
     105           34 :       CALL section_vals_val_get(neb_section, "OPTIMIZE_BAND%OPTIMIZE_END_POINTS", l_val=neb_env%optimize_end_points)
     106              :       ! Climb Image NEB
     107           34 :       CALL section_vals_val_get(neb_section, "CI_NEB%NSTEPS_IT", i_val=neb_env%nsteps_it)
     108              :       ! Band Optimization Type
     109           34 :       CALL section_vals_val_get(neb_section, "OPTIMIZE_BAND%OPT_TYPE", i_val=neb_env%opt_type)
     110              :       ! Use colvars
     111           34 :       CALL section_vals_val_get(neb_section, "USE_COLVARS", l_val=neb_env%use_colvar)
     112           34 :       CALL section_vals_val_get(neb_section, "POT_TYPE", i_val=neb_env%pot_type)
     113              :       ! Before continuing let's do some consistency check between keywords
     114           34 :       IF (neb_env%pot_type /= pot_neb_full) THEN
     115              :          ! Requires the use of colvars
     116            4 :          IF (.NOT. neb_env%use_colvar) &
     117              :             CALL cp_abort(__LOCATION__, &
     118              :                           "A potential energy function based on free energy or minimum energy"// &
     119              :                           " was requested without enabling the usage of COLVARS. Both methods"// &
     120            0 :                           " are based on COLVARS definition.")
     121              :          ! Moreover let's check if the proper sections have been defined..
     122            4 :          SELECT CASE (neb_env%pot_type)
     123              :          CASE (pot_neb_fe)
     124            0 :             wrk_section => section_vals_get_subs_vals(neb_env%root_section, "MOTION%MD")
     125            0 :             CALL section_vals_get(wrk_section, explicit=explicit)
     126            0 :             IF (.NOT. explicit) &
     127              :                CALL cp_abort(__LOCATION__, &
     128              :                              "A free energy BAND (colvars projected) calculation is requested"// &
     129            0 :                              " but NONE MD section was defined in the input.")
     130              :          CASE (pot_neb_me)
     131            4 :             wrk_section => section_vals_get_subs_vals(neb_env%root_section, "MOTION%GEO_OPT")
     132            4 :             CALL section_vals_get(wrk_section, explicit=explicit)
     133            4 :             IF (.NOT. explicit) &
     134              :                CALL cp_abort(__LOCATION__, &
     135              :                              "A minimum energy BAND (colvars projected) calculation is requested"// &
     136            8 :                              " but NONE GEO_OPT section was defined in the input.")
     137              :          END SELECT
     138              :       ELSE
     139           30 :          IF (neb_env%use_colvar) &
     140              :             CALL cp_abort(__LOCATION__, &
     141              :                           "A band calculation was requested with a full potential energy. USE_COLVAR cannot"// &
     142            0 :                           " be set for this kind of calculation!")
     143              :       END IF
     144              :       ! String Method
     145           34 :       CALL section_vals_val_get(neb_section, "STRING_METHOD%SMOOTHING", r_val=neb_env%smoothing)
     146           34 :       CALL section_vals_val_get(neb_section, "STRING_METHOD%SPLINE_ORDER", i_val=neb_env%spline_order)
     147           34 :       neb_env%reparametrize_frames = .FALSE.
     148           34 :       IF (neb_env%id_type == do_sm) THEN
     149            2 :          neb_env%reparametrize_frames = .TRUE.
     150              :       END IF
     151           34 :    END SUBROUTINE read_neb_section
     152              : 
     153              : ! **************************************************************************************************
     154              : !> \brief dump print info of a NEB run
     155              : !> \param neb_env ...
     156              : !> \param coords ...
     157              : !> \param vels ...
     158              : !> \param forces ...
     159              : !> \param particle_set ...
     160              : !> \param logger ...
     161              : !> \param istep ...
     162              : !> \param energies ...
     163              : !> \param distances ...
     164              : !> \param output_unit ...
     165              : !> \author Teodoro Laino 09.2006
     166              : ! **************************************************************************************************
     167          578 :    SUBROUTINE dump_neb_info(neb_env, coords, vels, forces, particle_set, logger, &
     168          578 :                             istep, energies, distances, output_unit)
     169              :       TYPE(neb_type), POINTER                            :: neb_env
     170              :       TYPE(neb_var_type), POINTER                        :: coords
     171              :       TYPE(neb_var_type), OPTIONAL, POINTER              :: vels, forces
     172              :       TYPE(particle_type), DIMENSION(:), POINTER         :: particle_set
     173              :       TYPE(cp_logger_type), POINTER                      :: logger
     174              :       INTEGER, INTENT(IN)                                :: istep
     175              :       REAL(KIND=dp), DIMENSION(:), INTENT(IN)            :: energies, distances
     176              :       INTEGER, INTENT(IN)                                :: output_unit
     177              : 
     178              :       CHARACTER(len=*), PARAMETER                        :: routineN = 'dump_neb_info'
     179              : 
     180              :       CHARACTER(LEN=20)                                  :: mytype
     181              :       CHARACTER(LEN=default_string_length)               :: line, title, unit_str
     182              :       INTEGER                                            :: crd, ener, frc, handle, i, irep, ndig, &
     183              :                                                             ndigl, ttst, vel
     184              :       LOGICAL                                            :: explicit, lval, print_kind
     185              :       REAL(KIND=dp)                                      :: f_ann, tmp_r1, unit_conv
     186          578 :       REAL(KIND=dp), ALLOCATABLE, DIMENSION(:)           :: ekin, temperatures
     187              :       TYPE(cell_type), POINTER                           :: cell
     188              :       TYPE(enumeration_type), POINTER                    :: enum
     189              :       TYPE(keyword_type), POINTER                        :: keyword
     190              :       TYPE(section_type), POINTER                        :: section
     191              :       TYPE(section_vals_type), POINTER                   :: tc_section, vc_section
     192              : 
     193          578 :       CALL timeset(routineN, handle)
     194          578 :       ndig = CEILING(LOG10(REAL(neb_env%number_of_replica + 1, KIND=dp)))
     195          578 :       CALL force_env_get(neb_env%force_env, cell=cell)
     196         4152 :       DO irep = 1, neb_env%number_of_replica
     197         3574 :          ndigl = CEILING(LOG10(REAL(irep + 1, KIND=dp)))
     198         3574 :          WRITE (line, '(A,'//cp_to_string(ndig)//'("0"),T'//cp_to_string(11 + ndig + 1 - ndigl)//',I0)') "Replica_nr_", irep
     199              :          crd = cp_print_key_unit_nr(logger, neb_env%motion_print_section, "TRAJECTORY", &
     200         3574 :                                     extension=".xyz", file_form="FORMATTED", middle_name="pos-"//TRIM(line))
     201         3574 :          IF (PRESENT(vels)) THEN
     202              :             vel = cp_print_key_unit_nr(logger, neb_env%motion_print_section, "VELOCITIES", &
     203         3574 :                                        extension=".xyz", file_form="FORMATTED", middle_name="vel-"//TRIM(line))
     204              :          END IF
     205         3574 :          IF (PRESENT(forces)) THEN
     206              :             frc = cp_print_key_unit_nr(logger, neb_env%motion_print_section, "FORCES", &
     207         3574 :                                        extension=".xyz", file_form="FORMATTED", middle_name="force-"//TRIM(line))
     208              :          END IF
     209              :          ! Dump Trajectory
     210         3574 :          IF (crd > 0) THEN
     211              :             ! Gather units of measure for output
     212              :             CALL section_vals_val_get(neb_env%motion_print_section, "TRAJECTORY%UNIT", &
     213         1565 :                                       c_val=unit_str)
     214              :             CALL section_vals_val_get(neb_env%motion_print_section, "TRAJECTORY%PRINT_ATOM_KIND", &
     215         1565 :                                       l_val=print_kind)
     216         1565 :             unit_conv = cp_unit_from_cp2k(1.0_dp, TRIM(unit_str))
     217              :             ! This information can be digested by Molden
     218         1565 :             WRITE (UNIT=title, FMT="(A,I8,A,F20.10)") " i =", istep, ", E =", energies(irep)
     219              :             CALL write_particle_coordinates(particle_set, crd, dump_xmol, "POS", title, &
     220              :                                             cell=cell, array=coords%xyz(:, irep), unit_conv=unit_conv, &
     221         1565 :                                             print_kind=print_kind)
     222         1565 :             CALL m_flush(crd)
     223              :          END IF
     224              :          ! Dump Velocities
     225         3574 :          IF (vel > 0 .AND. PRESENT(vels)) THEN
     226              :             ! Gather units of measure for output
     227              :             CALL section_vals_val_get(neb_env%motion_print_section, "VELOCITIES%UNIT", &
     228            0 :                                       c_val=unit_str)
     229              :             CALL section_vals_val_get(neb_env%motion_print_section, "VELOCITIES%PRINT_ATOM_KIND", &
     230            0 :                                       l_val=print_kind)
     231            0 :             unit_conv = cp_unit_from_cp2k(1.0_dp, TRIM(unit_str))
     232            0 :             WRITE (UNIT=title, FMT="(A,I8,A,F20.10)") " i =", istep, ", E =", energies(irep)
     233              :             CALL write_particle_coordinates(particle_set, vel, dump_xmol, "VEL", title, &
     234              :                                             cell=cell, array=vels%xyz(:, irep), unit_conv=unit_conv, &
     235            0 :                                             print_kind=print_kind)
     236            0 :             CALL m_flush(vel)
     237              :          END IF
     238              :          ! Dump Forces
     239         3574 :          IF (frc > 0 .AND. PRESENT(forces)) THEN
     240              :             ! Gather units of measure for output
     241              :             CALL section_vals_val_get(neb_env%motion_print_section, "FORCES%UNIT", &
     242            0 :                                       c_val=unit_str)
     243              :             CALL section_vals_val_get(neb_env%motion_print_section, "FORCES%PRINT_ATOM_KIND", &
     244            0 :                                       l_val=print_kind)
     245            0 :             unit_conv = cp_unit_from_cp2k(1.0_dp, TRIM(unit_str))
     246            0 :             WRITE (UNIT=title, FMT="(A,I8,A,F20.10)") " i =", istep, ", E =", energies(irep)
     247              :             CALL write_particle_coordinates(particle_set, frc, dump_xmol, "FRC", title, &
     248              :                                             cell=cell, array=forces%xyz(:, irep), unit_conv=unit_conv, &
     249            0 :                                             print_kind=print_kind)
     250            0 :             CALL m_flush(frc)
     251              :          END IF
     252              :          CALL cp_print_key_finished_output(crd, logger, neb_env%motion_print_section, &
     253         3574 :                                            "TRAJECTORY")
     254         3574 :          IF (PRESENT(vels)) THEN
     255              :             CALL cp_print_key_finished_output(vel, logger, neb_env%motion_print_section, &
     256         3574 :                                               "VELOCITIES")
     257              :          END IF
     258         4152 :          IF (PRESENT(forces)) THEN
     259              :             CALL cp_print_key_finished_output(frc, logger, neb_env%motion_print_section, &
     260         3574 :                                               "FORCES")
     261              :          END IF
     262              :       END DO
     263              :       ! NEB summary info on screen
     264          578 :       IF (output_unit > 0) THEN
     265          289 :          tc_section => section_vals_get_subs_vals(neb_env%neb_section, "OPTIMIZE_BAND%MD%TEMP_CONTROL")
     266          289 :          vc_section => section_vals_get_subs_vals(neb_env%neb_section, "OPTIMIZE_BAND%MD%VEL_CONTROL")
     267          867 :          ALLOCATE (temperatures(neb_env%number_of_replica))
     268          578 :          ALLOCATE (ekin(neb_env%number_of_replica))
     269          289 :          CALL get_temperatures(vels, particle_set, temperatures, ekin=ekin)
     270          289 :          WRITE (output_unit, '(/)', ADVANCE="NO")
     271          289 :          WRITE (output_unit, FMT='(A,A)') ' **************************************', &
     272          578 :             '*****************************************'
     273          289 :          NULLIFY (section, keyword, enum)
     274          289 :          CALL create_band_section(section)
     275          289 :          keyword => section_get_keyword(section, "BAND_TYPE")
     276          289 :          CALL keyword_get(keyword, enum=enum)
     277          289 :          mytype = TRIM(enum_i2c(enum, neb_env%id_type))
     278              :          WRITE (output_unit, FMT='(A,T61,A)') &
     279          289 :             ' BAND TYPE                     =', ADJUSTR(mytype)
     280          289 :          CALL section_release(section)
     281              :          WRITE (output_unit, FMT='(A,T61,A)') &
     282          289 :             ' BAND TYPE OPTIMIZATION        =', ADJUSTR(neb_env%opt_type_label(1:20))
     283              :          WRITE (output_unit, '( A,T71,I10 )') &
     284          289 :             ' STEP NUMBER                   =', istep
     285          289 :          IF (neb_env%rotate_frames) WRITE (output_unit, '( A,T71,L10 )') &
     286           80 :             ' RMSD DISTANCE DEFINITION      =', neb_env%rotate_frames
     287              :          ! velocity control parameters output
     288          289 :          CALL section_vals_get(vc_section, explicit=explicit)
     289          289 :          IF (explicit) THEN
     290           88 :             CALL section_vals_val_get(vc_section, "PROJ_VELOCITY_VERLET", l_val=lval)
     291           88 :             IF (lval) WRITE (output_unit, '( A,T71,L10 )') &
     292           77 :                ' PROJECTED VELOCITY VERLET     =', lval
     293           88 :             CALL section_vals_val_get(vc_section, "SD_LIKE", l_val=lval)
     294           88 :             IF (lval) WRITE (output_unit, '( A,T71,L10)') &
     295            0 :                ' STEEPEST DESCENT LIKE         =', lval
     296           88 :             CALL section_vals_val_get(vc_section, "ANNEALING", r_val=f_ann)
     297           88 :             IF (f_ann /= 1.0_dp) THEN
     298              :                WRITE (output_unit, '( A,T71,F10.5)') &
     299           88 :                   ' ANNEALING FACTOR              = ', f_ann
     300              :             END IF
     301              :          END IF
     302              :          ! temperature control parameters output
     303          289 :          CALL section_vals_get(tc_section, explicit=explicit)
     304          289 :          IF (explicit) THEN
     305           32 :             CALL section_vals_val_get(tc_section, "TEMP_TOL_STEPS", i_val=ttst)
     306           32 :             IF (istep <= ttst) THEN
     307           22 :                CALL section_vals_val_get(tc_section, "TEMPERATURE", r_val=f_ann)
     308           22 :                tmp_r1 = cp_unit_from_cp2k(f_ann, "K")
     309              :                WRITE (output_unit, '( A,T71,F10.5)') &
     310           22 :                   ' TEMPERATURE TARGET            =', tmp_r1
     311              :             END IF
     312              :          END IF
     313              :          WRITE (output_unit, '( A,T71,I10 )') &
     314          289 :             ' NUMBER OF NEB REPLICA         =', neb_env%number_of_replica
     315              :          WRITE (output_unit, '( A,T17,4F16.6)') &
     316          289 :             ' DISTANCES REP =', distances(1:MIN(4, SIZE(distances)))
     317          289 :          IF (SIZE(distances) > 4) THEN
     318           74 :             WRITE (output_unit, '( T17,4F16.6)') distances(5:SIZE(distances))
     319              :          END IF
     320              :          WRITE (output_unit, '( A,T17,4F16.6)') &
     321          289 :             ' ENERGIES [au] =', energies(1:MIN(4, SIZE(energies)))
     322          289 :          IF (SIZE(energies) > 4) THEN
     323          198 :             WRITE (output_unit, '( T17,4F16.6)') energies(5:SIZE(energies))
     324              :          END IF
     325          289 :          IF (neb_env%opt_type == band_md_opt) THEN
     326              :             WRITE (output_unit, '( A,T33,4(1X,F11.5))') &
     327           88 :                ' REPLICA TEMPERATURES (K)      =', temperatures(1:MIN(4, SIZE(temperatures)))
     328          187 :             DO i = 5, SIZE(temperatures), 4
     329              :                WRITE (output_unit, '( T33,4(1X,F11.5))') &
     330          187 :                   temperatures(i:MIN(i + 3, SIZE(temperatures)))
     331              :             END DO
     332              :          END IF
     333              :          WRITE (output_unit, '( A,T56,F25.14)') &
     334          289 :             ' BAND TOTAL ENERGY [au]        =', SUM(energies(:) + ekin(:)) + &
     335         2365 :             neb_env%spring_energy
     336          289 :          WRITE (output_unit, FMT='(A,A)') ' **************************************', &
     337          578 :             '*****************************************'
     338          289 :          DEALLOCATE (ekin)
     339          867 :          DEALLOCATE (temperatures)
     340              :       END IF
     341              :       ! Ener file
     342              :       ener = cp_print_key_unit_nr(logger, neb_env%neb_section, "ENERGY", &
     343          578 :                                   extension=".ener", file_form="FORMATTED")
     344          578 :       IF (ener > 0) THEN
     345          289 :          WRITE (line, '(I0)') 2*neb_env%number_of_replica - 1
     346          289 :          WRITE (ener, '(I10,'//TRIM(line)//'(1X,F20.9))') istep, &
     347          578 :             energies, distances
     348              :       END IF
     349              :       CALL cp_print_key_finished_output(ener, logger, neb_env%neb_section, &
     350          578 :                                         "ENERGY")
     351              : 
     352              :       ! Dump Restarts
     353          578 :       CALL cp_add_default_logger(logger)
     354              :       CALL write_restart(force_env=neb_env%force_env, &
     355              :                          root_section=neb_env%root_section, &
     356              :                          coords=coords, &
     357          578 :                          vels=vels)
     358          578 :       CALL cp_rm_default_logger()
     359              : 
     360          578 :       CALL timestop(handle)
     361              : 
     362          578 :    END SUBROUTINE dump_neb_info
     363              : 
     364              : ! **************************************************************************************************
     365              : !> \brief dump coordinates of a replica NEB
     366              : !> \param particle_set ...
     367              : !> \param coords ...
     368              : !> \param i_rep ...
     369              : !> \param ienum ...
     370              : !> \param iw ...
     371              : !> \param use_colvar ...
     372              : !> \author Teodoro Laino 09.2006
     373              : ! **************************************************************************************************
     374          212 :    SUBROUTINE dump_replica_coordinates(particle_set, coords, i_rep, ienum, iw, use_colvar)
     375              : 
     376              :       TYPE(particle_type), DIMENSION(:), POINTER         :: particle_set
     377              :       TYPE(neb_var_type), POINTER                        :: coords
     378              :       INTEGER, INTENT(IN)                                :: i_rep, ienum, iw
     379              :       LOGICAL, INTENT(IN)                                :: use_colvar
     380              : 
     381              :       INTEGER                                            :: iatom, j
     382              :       REAL(KIND=dp), DIMENSION(3)                        :: r
     383              : 
     384          212 :       IF (iw > 0) THEN
     385           18 :          WRITE (iw, '(/,T2,"NEB|",75("*"))')
     386              :          WRITE (iw, '(T2,"NEB|",1X,A,I0,A)') &
     387           18 :             "Geometry for Replica Nr. ", ienum, " in Angstrom"
     388          948 :          DO iatom = 1, SIZE(particle_set)
     389          930 :             r(1:3) = get_particle_pos_or_vel(iatom, particle_set, coords%xyz(:, i_rep))
     390              :             WRITE (iw, '(T2,"NEB|",1X,A10,5X,3F15.9)') &
     391         4668 :                TRIM(particle_set(iatom)%atomic_kind%name), r(1:3)*angstrom
     392              :          END DO
     393           18 :          IF (use_colvar) THEN
     394           10 :             WRITE (iw, '(/,T2,"NEB|",1X,A10)') "COLLECTIVE VARIABLES:"
     395              :             WRITE (iw, '(T2,"NEB|",16X,3F15.9)') &
     396           20 :                (coords%int(j, i_rep), j=1, SIZE(coords%int(:, :), 1))
     397              :          END IF
     398           18 :          WRITE (iw, '(T2,"NEB|",75("*"))')
     399           18 :          CALL m_flush(iw)
     400              :       END IF
     401              : 
     402          212 :    END SUBROUTINE dump_replica_coordinates
     403              : 
     404              : ! **************************************************************************************************
     405              : !> \brief Handles the correct file names during a band calculation
     406              : !> \param rep_env ...
     407              : !> \param irep ...
     408              : !> \param n_rep ...
     409              : !> \param istep ...
     410              : !> \author Teodoro Laino  06.2009
     411              : ! **************************************************************************************************
     412         8376 :    SUBROUTINE handle_band_file_names(rep_env, irep, n_rep, istep)
     413              :       TYPE(replica_env_type), POINTER                    :: rep_env
     414              :       INTEGER, INTENT(IN)                                :: irep, n_rep, istep
     415              : 
     416              :       CHARACTER(len=*), PARAMETER :: routineN = 'handle_band_file_names'
     417              : 
     418              :       CHARACTER(LEN=default_path_length)                 :: output_file_path, replica_proj_name
     419              :       INTEGER                                            :: handle, handle2, i, ierr, j, lp, unit_nr
     420              :       TYPE(cp_logger_type), POINTER                      :: logger, sub_logger
     421              :       TYPE(f_env_type), POINTER                          :: f_env
     422              :       TYPE(section_vals_type), POINTER                   :: root_section
     423              : 
     424         2792 :       CALL timeset(routineN, handle)
     425              :       CALL f_env_add_defaults(f_env_id=rep_env%f_env_id, f_env=f_env, &
     426         2792 :                               handle=handle2)
     427         2792 :       logger => cp_get_default_logger()
     428         2792 :       CALL force_env_get(f_env%force_env, root_section=root_section)
     429         2792 :       j = irep + (rep_env%local_rep_indices(1) - 1)
     430              :       ! Get replica_project_name
     431         2792 :       replica_proj_name = get_replica_project_name(rep_env, n_rep, j)
     432         2792 :       lp = LEN_TRIM(replica_proj_name)
     433              :       CALL section_vals_val_set(root_section, "GLOBAL%PROJECT_NAME", &
     434         2792 :                                 c_val=TRIM(replica_proj_name))
     435         2792 :       logger%iter_info%project_name = replica_proj_name
     436              : 
     437              :       ! We change the file on which is pointing the global logger and error
     438         2792 :       output_file_path = replica_proj_name(1:lp)//".out"
     439              :       CALL section_vals_val_set(root_section, "GLOBAL%OUTPUT_FILE_NAME", &
     440         2792 :                                 c_val=TRIM(output_file_path))
     441         2792 :       IF (logger%default_global_unit_nr > 0) THEN
     442         2777 :          CALL close_file(logger%default_global_unit_nr)
     443              :          CALL open_file(file_name=output_file_path, file_status="UNKNOWN", &
     444              :                         file_action="WRITE", file_position="APPEND", &
     445              :                         unit_number=logger%default_global_unit_nr, &
     446         2777 :                         skip_get_unit_number=.TRUE.)
     447              :          WRITE (UNIT=logger%default_global_unit_nr, FMT="(/,(T2,A79))") &
     448         2777 :             "*******************************************************************************", &
     449         2777 :             "**                 BAND EVALUATION OF ENERGIES AND FORCES                    **", &
     450         5554 :             "*******************************************************************************"
     451         2777 :          WRITE (UNIT=logger%default_global_unit_nr, FMT="(T2,A,T79,A)") "**", "**"
     452         2777 :          WRITE (UNIT=logger%default_global_unit_nr, FMT="(T2,A,T79,A)") "**", "**"
     453              :          WRITE (UNIT=logger%default_global_unit_nr, FMT="(T2,A,I5,T41,A,I5,T79,A)") &
     454         2777 :             "** Replica Env Nr. :", rep_env%local_rep_indices(1) - 1, "Replica Band Nr. :", j, "**"
     455              :          WRITE (UNIT=logger%default_global_unit_nr, FMT="(T2,A,I5,T79,A)") &
     456         2777 :             "** Band  Step  Nr. :", istep, "**"
     457              :          WRITE (UNIT=logger%default_global_unit_nr, FMT="(T2,A79)") &
     458         2777 :             "*******************************************************************************"
     459              :       END IF
     460              : 
     461              :       ! Handle specific case for mixed_env
     462         2822 :       SELECT CASE (f_env%force_env%in_use)
     463              :       CASE (use_mixed_force)
     464         2852 :          DO i = 1, f_env%force_env%mixed_env%ngroups
     465           60 :             IF (MODULO(i - 1, f_env%force_env%mixed_env%ngroups) == &
     466           30 :                 f_env%force_env%mixed_env%group_distribution(f_env%force_env%mixed_env%para_env%mepos)) THEN
     467           30 :                sub_logger => f_env%force_env%mixed_env%sub_logger(i)%p
     468           30 :                sub_logger%iter_info%project_name = replica_proj_name(1:lp)//"-r-"//TRIM(ADJUSTL(cp_to_string(i)))
     469              : 
     470           30 :                unit_nr = sub_logger%default_global_unit_nr
     471           30 :                IF (unit_nr > 0) THEN
     472           30 :                   CALL close_file(unit_nr)
     473              : 
     474           30 :                   output_file_path = replica_proj_name(1:lp)//"-r-"//TRIM(ADJUSTL(cp_to_string(i)))//".out"
     475              :                   CALL open_file(file_name=output_file_path, file_status="UNKNOWN", &
     476              :                                  file_action="WRITE", file_position="APPEND", &
     477           30 :                                  unit_number=unit_nr, skip_get_unit_number=.TRUE.)
     478              :                END IF
     479              :             END IF
     480              :          END DO
     481              :       END SELECT
     482              : 
     483         2792 :       CALL f_env_rm_defaults(f_env=f_env, ierr=ierr, handle=handle2)
     484         2792 :       CPASSERT(ierr == 0)
     485         2792 :       CALL timestop(handle)
     486              : 
     487         2792 :    END SUBROUTINE handle_band_file_names
     488              : 
     489              : ! **************************************************************************************************
     490              : !> \brief  Constructs project names for BAND replicas
     491              : !> \param rep_env ...
     492              : !> \param n_rep ...
     493              : !> \param j ...
     494              : !> \return ...
     495              : !> \author Teodoro Laino  06.2009
     496              : ! **************************************************************************************************
     497         2916 :    FUNCTION get_replica_project_name(rep_env, n_rep, j) RESULT(replica_proj_name)
     498              :       TYPE(replica_env_type), POINTER                    :: rep_env
     499              :       INTEGER, INTENT(IN)                                :: n_rep, j
     500              :       CHARACTER(LEN=default_path_length)                 :: replica_proj_name
     501              : 
     502              :       CHARACTER(LEN=default_string_length)               :: padding
     503              :       INTEGER                                            :: i, lp, ndigits
     504              : 
     505              : ! Setup new replica project name and output file
     506              : 
     507         2916 :       replica_proj_name = rep_env%original_project_name
     508              :       ! Find padding
     509              :       ndigits = CEILING(LOG10(REAL(n_rep + 1, KIND=dp))) - &
     510         2916 :                 CEILING(LOG10(REAL(j + 1, KIND=dp)))
     511         2916 :       padding = ""
     512         3618 :       DO i = 1, ndigits
     513         3618 :          padding(i:i) = "0"
     514              :       END DO
     515         2916 :       lp = LEN_TRIM(replica_proj_name)
     516              :       replica_proj_name(lp + 1:LEN(replica_proj_name)) = "-BAND"// &
     517         2916 :                                                          TRIM(padding)//ADJUSTL(cp_to_string(j))
     518         2916 :    END FUNCTION get_replica_project_name
     519              : 
     520              : ! **************************************************************************************************
     521              : !> \brief  Print some mapping infos in the replica_env setup output files
     522              : !>         i.e. prints in which files one can find information for each band
     523              : !>         replica
     524              : !> \param rep_env ...
     525              : !> \param neb_env ...
     526              : !> \author Teodoro Laino  06.2009
     527              : ! **************************************************************************************************
     528           68 :    SUBROUTINE neb_rep_env_map_info(rep_env, neb_env)
     529              :       TYPE(replica_env_type), POINTER                    :: rep_env
     530              :       TYPE(neb_type), POINTER                            :: neb_env
     531              : 
     532              :       CHARACTER(LEN=default_path_length)                 :: replica_proj_name
     533              :       INTEGER                                            :: handle2, ierr, irep, n_rep, n_rep_neb, &
     534              :                                                             output_unit
     535              :       TYPE(cp_logger_type), POINTER                      :: logger
     536              :       TYPE(f_env_type), POINTER                          :: f_env
     537              : 
     538           34 :       n_rep_neb = neb_env%number_of_replica
     539           34 :       n_rep = rep_env%nrep
     540              :       CALL f_env_add_defaults(f_env_id=rep_env%f_env_id, f_env=f_env, &
     541           34 :                               handle=handle2)
     542           34 :       logger => cp_get_default_logger()
     543           34 :       output_unit = logger%default_global_unit_nr
     544           34 :       IF (output_unit > 0) THEN
     545              :          WRITE (UNIT=output_unit, FMT='(/,(T2,A79))') &
     546           33 :             "*******************************************************************************", &
     547           33 :             "**                  MAPPING OF BAND REPLICA TO REPLICA ENV                   **", &
     548           66 :             "*******************************************************************************"
     549              :          WRITE (UNIT=output_unit, FMT='(T2,A,I6,T32,A,T79,A)') &
     550           33 :             "** Replica Env Nr.: ", rep_env%local_rep_indices(1) - 1, &
     551           66 :             "working on the following BAND replicas", "**"
     552              :          WRITE (UNIT=output_unit, FMT='(T2,A79)') &
     553           33 :             "**                                                                           **"
     554              :       END IF
     555          158 :       DO irep = 1, n_rep_neb, n_rep
     556          124 :          replica_proj_name = get_replica_project_name(rep_env, n_rep_neb, irep + rep_env%local_rep_indices(1) - 1)
     557          158 :          IF (output_unit > 0) THEN
     558              :             WRITE (UNIT=output_unit, FMT='(T2,A,I6,T32,A,T79,A)') &
     559          119 :                "** Band Replica   Nr.: ", irep + rep_env%local_rep_indices(1) - 1, &
     560          238 :                "Output available on file: "//TRIM(replica_proj_name)//".out", "**"
     561              :          END IF
     562              :       END DO
     563           34 :       IF (output_unit > 0) THEN
     564              :          WRITE (UNIT=output_unit, FMT='(T2,A79)') &
     565           33 :             "**                                                                           **", &
     566           66 :             "*******************************************************************************"
     567           33 :          WRITE (UNIT=output_unit, FMT='(/)')
     568              :       END IF
     569              :       ! update runtime info before printing the footer
     570           34 :       CALL get_runtime_info()
     571              :       ! print footer
     572           34 :       CALL cp2k_footer(output_unit)
     573           34 :       CALL f_env_rm_defaults(f_env=f_env, ierr=ierr, handle=handle2)
     574           34 :       CPASSERT(ierr == 0)
     575           34 :    END SUBROUTINE neb_rep_env_map_info
     576              : 
     577              : END MODULE neb_io
        

Generated by: LCOV version 2.0-1