glbopt_master.F

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!--------------------------------------------------------------------------------------------------!
!   CP2K: A general program to perform molecular dynamics simulations                              !
!   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                   !
!                                                                                                  !
!   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
!--------------------------------------------------------------------------------------------------!
 
! **************************************************************************************************
!> \brief Master's routines for global optimization
!> \author Ole Schuett
! **************************************************************************************************
MODULE glbopt_master
   USE atomic_kind_types,               ONLY: atomic_kind_type,&
                                              deallocate_atomic_kind_set
   USE colvar_types,                    ONLY: colvar_p_release,&
                                              colvar_p_type
   USE cp_log_handling,                 ONLY: cp_get_default_logger,&
                                              cp_logger_type
   USE cp_output_handling,              ONLY: cp_print_key_finished_output,&
                                              cp_print_key_unit_nr
   USE cp_units,                        ONLY: cp_unit_from_cp2k
   USE exclusion_types,                 ONLY: exclusion_release,&
                                              exclusion_type
   USE glbopt_mincrawl,                 ONLY: mincrawl_finalize,&
                                              mincrawl_init,&
                                              mincrawl_steer,&
                                              mincrawl_type
   USE glbopt_minhop,                   ONLY: minhop_finalize,&
                                              minhop_init,&
                                              minhop_steer,&
                                              minhop_type
   USE input_constants,                 ONLY: dump_xmol,&
                                              glbopt_do_mincrawl,&
                                              glbopt_do_minhop
   USE input_section_types,             ONLY: section_vals_get_subs_vals,&
                                              section_vals_release,&
                                              section_vals_retain,&
                                              section_vals_type,&
                                              section_vals_val_get
   USE kinds,                           ONLY: default_string_length,&
                                              dp,&
                                              int_8
   USE message_passing,                 ONLY: mp_para_env_type
   USE molecule_kind_types,             ONLY: deallocate_molecule_kind_set,&
                                              molecule_kind_type
   USE molecule_types,                  ONLY: deallocate_global_constraint,&
                                              deallocate_molecule_set,&
                                              global_constraint_type,&
                                              molecule_type
   USE particle_methods,                ONLY: write_particle_coordinates
   USE particle_types,                  ONLY: deallocate_particle_set,&
                                              particle_type
   USE swarm_message,                   ONLY: swarm_message_get,&
                                              swarm_message_type
   USE topology,                        ONLY: topology_control
#include "../base/base_uses.f90"
 
   IMPLICIT NONE
   PRIVATE
 
   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'glbopt_master'
 
   PUBLIC :: glbopt_master_type
   PUBLIC :: glbopt_master_init, glbopt_master_finalize
   PUBLIC :: glbopt_master_steer
 
   TYPE glbopt_master_type
      PRIVATE
      REAL(KIND=dp)                                       :: e_lowest = huge(1.0_dp)
      REAL(kind=dp)                                       :: e_target = tiny(1.0_dp)
      INTEGER                                             :: iw = 0
      INTEGER                                             :: progress_traj_unit = 0
      INTEGER(int_8)                                      :: total_md_steps = 0
      INTEGER(int_8)                                      :: total_gopt_steps = 0
      INTEGER(int_8)                                      :: count_reports = 0
      INTEGER                                             :: method = glbopt_do_minhop
      TYPE(minhop_type), POINTER                           :: minhop => null()
      TYPE(mincrawl_type), POINTER                        :: mincrawl => null()
      INTEGER                                             :: i_iteration = 0
      TYPE(atomic_kind_type), DIMENSION(:), POINTER       :: atomic_kind_set => null()
      TYPE(particle_type), DIMENSION(:), POINTER          :: particle_set => null()
      TYPE(section_vals_type), POINTER                    :: glbopt_section => null()
   END TYPE glbopt_master_type
 
CONTAINS
 
! **************************************************************************************************
!> \brief Initializes the master of the global optimizer
!> \param this ...
!> \param para_env ...
!> \param root_section ...
!> \param n_walkers ...
!> \param iw ...
!> \author Ole Schuett
! **************************************************************************************************
   SUBROUTINE glbopt_master_init(this, para_env, root_section, n_walkers, iw)
      TYPE(glbopt_master_type), INTENT(INOUT)            :: this
      TYPE(mp_para_env_type), POINTER                    :: para_env
      TYPE(section_vals_type), POINTER                   :: root_section
      INTEGER, INTENT(IN)                                :: n_walkers, iw
 
      TYPE(cp_logger_type), POINTER                      :: logger
 
      NULLIFY (logger)
 
      this%iw = iw
 
      this%glbopt_section => section_vals_get_subs_vals(root_section, "SWARM%GLOBAL_OPT")
      CALL section_vals_retain(this%glbopt_section)
 
      CALL section_vals_val_get(this%glbopt_section, "E_TARGET", r_val=this%E_target)
      CALL section_vals_val_get(this%glbopt_section, "METHOD", i_val=this%method)
 
      CALL glbopt_read_particle_set(this, para_env, root_section)
 
      logger => cp_get_default_logger()
      this%progress_traj_unit = cp_print_key_unit_nr(logger, &
                                                     this%glbopt_section, "PROGRESS_TRAJECTORY", &
                                                     middle_name="progress", extension=".xyz", &
                                                     file_action="WRITE", file_position="REWIND")
 
      SELECT CASE (this%method)
      CASE (glbopt_do_minhop)
         ALLOCATE (this%minhop)
         CALL minhop_init(this%minhop, this%glbopt_section, n_walkers, iw)
      CASE (glbopt_do_mincrawl)
         ALLOCATE (this%mincrawl)
         CALL mincrawl_init(this%mincrawl, this%glbopt_section, n_walkers, iw, this%particle_set)
      CASE DEFAULT
         cpabort("Unknown glbopt_method")
      END SELECT
   END SUBROUTINE glbopt_master_init
 
! **************************************************************************************************
!> \brief Helper-routine for glbopt_master_init, reads part of SUBSYS-section
!> \param this ...
!> \param para_env ...
!> \param root_section ...
!> \author Ole Schuett
! **************************************************************************************************
   SUBROUTINE glbopt_read_particle_set(this, para_env, root_section)
      TYPE(glbopt_master_type), INTENT(INOUT)            :: this
      TYPE(mp_para_env_type), POINTER                    :: para_env
      TYPE(section_vals_type), POINTER                   :: root_section
 
      TYPE(atomic_kind_type), DIMENSION(:), POINTER      :: atomic_kind_set
      TYPE(colvar_p_type), DIMENSION(:), POINTER         :: colvar_p
      TYPE(exclusion_type), DIMENSION(:), POINTER        :: exclusions
      TYPE(global_constraint_type), POINTER              :: gci
      TYPE(molecule_kind_type), DIMENSION(:), POINTER    :: molecule_kind_set
      TYPE(molecule_type), DIMENSION(:), POINTER         :: molecule_set
      TYPE(particle_type), DIMENSION(:), POINTER         :: particle_set
      TYPE(section_vals_type), POINTER                   :: force_env_section, subsys_section
 
      NULLIFY (atomic_kind_set, particle_set, molecule_kind_set, molecule_set)
      NULLIFY (colvar_p, gci, exclusions, force_env_section, subsys_section)
 
      force_env_section => section_vals_get_subs_vals(root_section, "FORCE_EVAL")
      subsys_section => section_vals_get_subs_vals(root_section, "FORCE_EVAL%SUBSYS")
 
      CALL topology_control(atomic_kind_set, &
                            particle_set, &
                            molecule_kind_set, &
                            molecule_set, &
                            colvar_p, &
                            gci, &
                            root_section=root_section, &
                            para_env=para_env, &
                            force_env_section=force_env_section, &
                            subsys_section=subsys_section, &
                            use_motion_section=.false., &
                            exclusions=exclusions)
 
      !This is the only thing we need to write trajectories.
      this%atomic_kind_set => atomic_kind_set
      this%particle_set => particle_set
      CALL exclusion_release(exclusions)
      CALL deallocate_molecule_set(molecule_set)
      CALL deallocate_molecule_kind_set(molecule_kind_set)
      CALL deallocate_global_constraint(gci)
      CALL colvar_p_release(colvar_p)
 
   END SUBROUTINE glbopt_read_particle_set
 
! **************************************************************************************************
!> \brief Central steering routine of global optimizer
!> \param this ...
!> \param report ...
!> \param cmd ...
!> \param should_stop ...
!> \author Ole Schuett
! **************************************************************************************************
   SUBROUTINE glbopt_master_steer(this, report, cmd, should_stop)
      TYPE(glbopt_master_type), INTENT(INOUT)            :: this
      TYPE(swarm_message_type)                           :: report, cmd
      LOGICAL, INTENT(INOUT)                             :: should_stop
 
      CALL progress_report(this, report)
 
      SELECT CASE (this%method)
      CASE (glbopt_do_minhop)
         CALL minhop_steer(this%minhop, report, cmd)
      CASE (glbopt_do_mincrawl)
         CALL mincrawl_steer(this%mincrawl, report, cmd)
      CASE DEFAULT
         cpabort("Unknown glbopt_method")
      END SELECT
 
      IF (this%E_lowest < this%E_target) THEN
         IF (this%iw > 0) WRITE (this%iw, "(A,I8,A)") &
            " GLBOPT| Reached E_pot < E_target after ", this%i_iteration, " iterations. Quitting."
         should_stop = .true.
      END IF
   END SUBROUTINE glbopt_master_steer
 
! **************************************************************************************************
!> \brief Helper routine for glbopt_master_steer(), updates stats, etc.
!> \param this ...
!> \param report ...
!> \author Ole Schuett
! **************************************************************************************************
   SUBROUTINE progress_report(this, report)
      TYPE(glbopt_master_type), INTENT(INOUT)            :: this
      TYPE(swarm_message_type)                           :: report
 
      CHARACTER(len=default_string_length)               :: status
      INTEGER                                            :: gopt_steps, md_steps, report_worker_id
      REAL(kind=dp)                                      :: report_epot
 
      this%i_iteration = this%i_iteration + 1
 
      CALL swarm_message_get(report, "worker_id", report_worker_id)
      CALL swarm_message_get(report, "status", status)
 
      IF (trim(status) == "ok") THEN
         CALL swarm_message_get(report, "Epot", report_epot)
         CALL swarm_message_get(report, "md_steps", md_steps)
         CALL swarm_message_get(report, "gopt_steps", gopt_steps)
         this%total_md_steps = this%total_md_steps + md_steps
         this%total_gopt_steps = this%total_gopt_steps + gopt_steps
         this%count_reports = this%count_reports + 1
 
         IF (report_epot < this%E_lowest) THEN
            this%E_lowest = report_epot
            CALL write_progress_traj(this, report)
         END IF
 
         IF (this%iw > 0) THEN
            WRITE (this%iw, '(A,46X,I8)') &
               " GLBOPT| Reporting worker ", report_worker_id
            WRITE (this%iw, '(A,20X,E15.8)') &
               " GLBOPT| Reported potential energy [Hartree] ", report_epot
            WRITE (this%iw, '(A,13X,E15.8)') &
               " GLBOPT| Lowest reported potential energy [Hartree] ", this%E_lowest
            WRITE (this%iw, '(A,T71,F10.1)') &
               " GLBOPT| Average number of MD steps", real(this%total_md_steps, kind=dp)/this%count_reports
            WRITE (this%iw, '(A,T71,F10.1)') &
               " GLBOPT| Average number of Geo-Opt steps", real(this%total_gopt_steps, kind=dp)/this%count_reports
         END IF
      END IF
   END SUBROUTINE progress_report
 
! **************************************************************************************************
!> \brief Helper routine for progress_report(), write frames to trajectory.
!> \param this ...
!> \param report ...
!> \author Ole Schuett
! **************************************************************************************************
   SUBROUTINE write_progress_traj(this, report)
      TYPE(glbopt_master_type), INTENT(INOUT)            :: this
      TYPE(swarm_message_type), INTENT(IN)               :: report
 
      CHARACTER(len=default_string_length)               :: title, unit_str
      INTEGER                                            :: report_worker_id
      REAL(kind=dp)                                      :: report_epot, unit_conv
      REAL(kind=dp), DIMENSION(:), POINTER               :: report_positions
 
      NULLIFY (report_positions)
 
      IF (this%progress_traj_unit <= 0) RETURN
 
      CALL swarm_message_get(report, "worker_id", report_worker_id)
      CALL swarm_message_get(report, "positions", report_positions)
      CALL swarm_message_get(report, "Epot", report_epot)
 
      WRITE (title, '(A,I8,A,I5,A,F20.10)') 'i = ', this%i_iteration, &
         ' worker_id = ', report_worker_id, ' Epot = ', report_epot
 
      !get the conversion factor for the length unit
      CALL section_vals_val_get(this%glbopt_section, "PROGRESS_TRAJECTORY%UNIT", &
                                c_val=unit_str)
      unit_conv = cp_unit_from_cp2k(1.0_dp, trim(unit_str))
      CALL write_particle_coordinates(this%particle_set, &
                                      iunit=this%progress_traj_unit, &
                                      output_format=dump_xmol, &
                                      content="POS", &
                                      title=trim(title), &
                                      array=report_positions, &
                                      unit_conv=unit_conv)
      DEALLOCATE (report_positions)
   END SUBROUTINE write_progress_traj
 
! **************************************************************************************************
!> \brief Finalized the master of the global optimizer
!> \param this ...
!> \author Ole
! **************************************************************************************************
   SUBROUTINE glbopt_master_finalize(this)
      TYPE(glbopt_master_type), INTENT(INOUT)            :: this
 
      TYPE(cp_logger_type), POINTER                      :: logger
 
      NULLIFY (logger)
 
      SELECT CASE (this%method)
      CASE (glbopt_do_minhop)
         CALL minhop_finalize(this%minhop)
         DEALLOCATE (this%minhop)
      CASE (glbopt_do_mincrawl)
         CALL mincrawl_finalize(this%mincrawl)
         DEALLOCATE (this%mincrawl)
      CASE DEFAULT
         cpabort("Unknown glbopt_method")
      END SELECT
 
      logger => cp_get_default_logger()
      CALL cp_print_key_finished_output(this%progress_traj_unit, logger, &
                                        this%glbopt_section, "PROGRESS_TRAJECTORY")
 
      CALL section_vals_release(this%glbopt_section)
      CALL deallocate_particle_set(this%particle_set)
      CALL deallocate_atomic_kind_set(this%atomic_kind_set)
 
   END SUBROUTINE glbopt_master_finalize
 
END MODULE glbopt_master