/
replica_methods.F
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/
replica_methods.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 methods to setup replicas of the same system differing only by atom
!> positions and velocities (as used in path integral or nudged elastic
!> band for example)
!> \par History
!> 09.2005 created [fawzi]
!> \author fawzi
! **************************************************************************************************
MODULE replica_methods
USE cp_control_types, ONLY: dft_control_type
USE cp_files, ONLY: close_file,&
open_file
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_get_default_io_unit,&
cp_logger_type,&
cp_to_string
USE cp_output_handling, ONLY: cp_add_iter_level
USE cp_result_types, ONLY: cp_result_create,&
cp_result_retain
USE cp_subsys_types, ONLY: cp_subsys_get,&
cp_subsys_set,&
cp_subsys_type
USE f77_interface, ONLY: calc_force,&
create_force_env,&
f_env_add_defaults,&
f_env_rm_defaults,&
f_env_type,&
get_nparticle,&
get_pos,&
set_vel
USE force_env_types, ONLY: force_env_get,&
use_qs_force
USE input_section_types, ONLY: section_type,&
section_vals_type,&
section_vals_val_get,&
section_vals_val_set,&
section_vals_write
USE kinds, ONLY: default_path_length,&
dp
USE message_passing, ONLY: mp_comm_null,&
mp_para_cart_type,&
mp_para_env_type
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type,&
set_qs_env
USE qs_wf_history_methods, ONLY: wfi_create,&
wfi_create_for_kp
USE qs_wf_history_types, ONLY: wfi_retain
USE replica_types, ONLY: rep_env_sync,&
rep_env_sync_results,&
rep_envs_add_rep_env,&
rep_envs_get_rep_env,&
replica_env_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'replica_methods'
INTEGER, SAVE, PRIVATE :: last_rep_env_id = 0
PUBLIC :: rep_env_create, rep_env_calc_e_f
CONTAINS
! **************************************************************************************************
!> \brief creates a replica environment together with its force environment
!> \param rep_env the replica environment that will be created
!> \param para_env the parallel environment that will contain the replicas
!> \param input the input used to initialize the force environment
!> \param input_declaration ...
!> \param nrep the number of replicas to calculate
!> \param prep the number of processors for each replica
!> \param sync_v if the velocity should be synchronized (defaults to false)
!> \param keep_wf_history if wf history should be kept on a per replica
!> basis (defaults to true for QS jobs)
!> \param row_force to use the new mapping to the cart with rows
!> working on force instead of columns.
!> \author fawzi
! **************************************************************************************************
SUBROUTINE rep_env_create(rep_env, para_env, input, input_declaration, nrep, prep, &
sync_v, keep_wf_history, row_force)
TYPE(replica_env_type), POINTER :: rep_env
TYPE(mp_para_env_type), POINTER :: para_env
TYPE(section_vals_type), POINTER :: input
TYPE(section_type), POINTER :: input_declaration
INTEGER :: nrep, prep
LOGICAL, INTENT(in), OPTIONAL :: sync_v, keep_wf_history, row_force
CHARACTER(len=default_path_length) :: input_file_path, output_file_path
INTEGER :: forcedim, i, i0, ierr, ip, ir, irep, lp, &
my_prep, new_env_id, nparticle, &
nrep_local, unit_nr
INTEGER, ALLOCATABLE, DIMENSION(:, :) :: gridinfo
INTEGER, DIMENSION(2) :: dims, pos
TYPE(cp_logger_type), POINTER :: logger
TYPE(mp_para_cart_type), POINTER :: cart
TYPE(mp_para_env_type), POINTER :: para_env_f, para_env_full, &
para_env_inter_rep
CPASSERT(.NOT. ASSOCIATED(rep_env))
CPASSERT(ASSOCIATED(input_declaration))
NULLIFY (cart, para_env_f, para_env_inter_rep)
logger => cp_get_default_logger()
unit_nr = cp_logger_get_default_io_unit(logger)
new_env_id = -1
forcedim = 1
IF (PRESENT(row_force)) THEN
IF (row_force) forcedim = 2
END IF
my_prep = MIN(prep, para_env%num_pe)
dims(3 - forcedim) = MIN(para_env%num_pe/my_prep, nrep)
dims(forcedim) = my_prep
IF ((dims(1)*dims(2) /= para_env%num_pe) .AND. (unit_nr > 0)) THEN
WRITE (unit_nr, FMT="(T2,A)") "REPLICA| WARNING: number of processors is not divisible by the number of replicas"
WRITE (unit_nr, FMT="(T2,A,I0,A)") "REPLICA| ", para_env%num_pe - dims(1)*dims(2), " MPI process(es) will be idle"
END IF
ALLOCATE (cart)
CALL cart%create(comm_old=para_env, ndims=2, dims=dims)
IF (cart /= mp_comm_null) THEN
pos = cart%mepos_cart
ALLOCATE (para_env_full)
para_env_full = cart
ALLOCATE (para_env_f)
CALL para_env_f%from_split(cart, pos(3 - forcedim))
ALLOCATE (para_env_inter_rep)
CALL para_env_inter_rep%from_split(cart, pos(forcedim))
ALLOCATE (rep_env)
ELSE
pos = -1
DEALLOCATE (cart)
END IF
ALLOCATE (gridinfo(2, 0:para_env%num_pe - 1))
gridinfo = 0
gridinfo(:, para_env%mepos) = pos
CALL para_env%sum(gridinfo)
IF (unit_nr > 0) THEN
WRITE (unit_nr, FMT="(T2,A,T71,I10)") "REPLICA| layout of the replica grid, number of groups ", para_env_inter_rep%num_pe
WRITE (unit_nr, FMT="(T2,A,T71,I10)") "REPLICA| layout of the replica grid, size of each group", para_env_f%num_pe
WRITE (unit_nr, FMT="(T2,A)", ADVANCE="NO") "REPLICA| MPI process to grid (group,rank) correspondence:"
DO i = 0, para_env%num_pe - 1
IF (MODULO(i, 4) == 0) WRITE (unit_nr, *)
WRITE (unit_nr, FMT='(A3,I4,A3,I4,A1,I4,A1)', ADVANCE="NO") &
" (", i, " : ", gridinfo(3 - forcedim, i), ",", &
gridinfo(forcedim, i), ")"
END DO
WRITE (unit_nr, *)
END IF
DEALLOCATE (gridinfo)
IF (ASSOCIATED(rep_env)) THEN
last_rep_env_id = last_rep_env_id + 1
rep_env%id_nr = last_rep_env_id
rep_env%ref_count = 1
rep_env%nrep = nrep
rep_env%sync_v = .FALSE.
IF (PRESENT(sync_v)) rep_env%sync_v = sync_v
rep_env%keep_wf_history = .TRUE.
IF (PRESENT(keep_wf_history)) rep_env%keep_wf_history = keep_wf_history
NULLIFY (rep_env%wf_history)
NULLIFY (rep_env%results)
rep_env%force_dim = forcedim
rep_env%my_rep_group = cart%mepos_cart(3 - forcedim)
ALLOCATE (rep_env%inter_rep_rank(0:para_env_inter_rep%num_pe - 1), &
rep_env%force_rank(0:para_env_f%num_pe - 1))
rep_env%inter_rep_rank = 0
rep_env%inter_rep_rank(rep_env%my_rep_group) = para_env_inter_rep%mepos
CALL para_env_inter_rep%sum(rep_env%inter_rep_rank)
rep_env%force_rank = 0
rep_env%force_rank(cart%mepos_cart(forcedim)) = para_env_f%mepos
CALL para_env_f%sum(rep_env%force_rank)
CALL section_vals_val_get(input, "GLOBAL%PROJECT_NAME", &
c_val=input_file_path)
rep_env%original_project_name = input_file_path
! By default replica_env handles files for each replica
! with the structure PROJECT_NAME-r-N where N is the
! number of the local replica..
lp = LEN_TRIM(input_file_path)
input_file_path(lp + 1:LEN(input_file_path)) = "-r-"// &
ADJUSTL(cp_to_string(rep_env%my_rep_group))
lp = LEN_TRIM(input_file_path)
! Setup new project name
CALL section_vals_val_set(input, "GLOBAL%PROJECT_NAME", &
c_val=input_file_path)
! Redirect the output of each replica on a same local file
output_file_path = input_file_path(1:lp)//".out"
CALL section_vals_val_set(input, "GLOBAL%OUTPUT_FILE_NAME", &
c_val=TRIM(output_file_path))
! Dump an input file to warm-up new force_eval structures and
! delete them immediately afterwards..
input_file_path(lp + 1:LEN(input_file_path)) = ".inp"
IF (para_env_f%is_source()) THEN
CALL open_file(file_name=TRIM(input_file_path), file_status="UNKNOWN", &
file_form="FORMATTED", file_action="WRITE", &
unit_number=unit_nr)
CALL section_vals_write(input, unit_nr, hide_root=.TRUE.)
CALL close_file(unit_nr)
END IF
CALL create_force_env(new_env_id, input_declaration, input_file_path, &
output_file_path, para_env_f, ierr=ierr)
CPASSERT(ierr == 0)
! Delete input files..
IF (para_env_f%is_source()) THEN
CALL open_file(file_name=TRIM(input_file_path), file_status="OLD", &
file_form="FORMATTED", file_action="READ", unit_number=unit_nr)
CALL close_file(unit_number=unit_nr, file_status="DELETE")
END IF
rep_env%f_env_id = new_env_id
CALL get_nparticle(new_env_id, nparticle, ierr)
CPASSERT(ierr == 0)
rep_env%nparticle = nparticle
rep_env%ndim = 3*nparticle
ALLOCATE (rep_env%replica_owner(nrep))
i0 = nrep/para_env_inter_rep%num_pe
ir = MODULO(nrep, para_env_inter_rep%num_pe)
DO ip = 0, para_env_inter_rep%num_pe - 1
DO i = i0*ip + MIN(ip, ir) + 1, i0*(ip + 1) + MIN(ip + 1, ir)
rep_env%replica_owner(i) = ip
END DO
END DO
nrep_local = i0
IF (rep_env%my_rep_group < ir) nrep_local = nrep_local + 1
ALLOCATE (rep_env%local_rep_indices(nrep_local), &
rep_env%rep_is_local(nrep))
nrep_local = 0
rep_env%rep_is_local = .FALSE.
DO irep = 1, nrep
IF (rep_env%replica_owner(irep) == rep_env%my_rep_group) THEN
nrep_local = nrep_local + 1
rep_env%local_rep_indices(nrep_local) = irep
rep_env%rep_is_local(irep) = .TRUE.
END IF
END DO
CPASSERT(nrep_local == SIZE(rep_env%local_rep_indices))
rep_env%cart => cart
rep_env%para_env => para_env_full
rep_env%para_env_f => para_env_f
rep_env%para_env_inter_rep => para_env_inter_rep
ALLOCATE (rep_env%r(rep_env%ndim, nrep), rep_env%v(rep_env%ndim, nrep), &
rep_env%f(rep_env%ndim + 1, nrep))
rep_env%r = 0._dp
rep_env%f = 0._dp
rep_env%v = 0._dp
CALL set_vel(rep_env%f_env_id, rep_env%v(:, 1), rep_env%ndim, ierr)
CPASSERT(ierr == 0)
DO i = 1, nrep
IF (rep_env%rep_is_local(i)) THEN
CALL get_pos(rep_env%f_env_id, rep_env%r(:, i), rep_env%ndim, ierr)
CPASSERT(ierr == 0)
END IF
END DO
END IF
IF (ASSOCIATED(rep_env)) THEN
CALL rep_envs_add_rep_env(rep_env)
CALL rep_env_init_low(rep_env%id_nr, ierr)
CPASSERT(ierr == 0)
END IF
END SUBROUTINE rep_env_create
! **************************************************************************************************
!> \brief finishes the low level initialization of the replica env
!> \param rep_env_id id_nr of the replica environment that should be initialized
!> \param ierr will be non zero if there is an initialization error
!> \author fawzi
! **************************************************************************************************
SUBROUTINE rep_env_init_low(rep_env_id, ierr)
INTEGER, INTENT(in) :: rep_env_id
INTEGER, INTENT(out) :: ierr
INTEGER :: i, in_use, stat
LOGICAL :: do_kpoints, has_unit_metric
TYPE(cp_logger_type), POINTER :: logger
TYPE(cp_subsys_type), POINTER :: subsys
TYPE(dft_control_type), POINTER :: dft_control
TYPE(f_env_type), POINTER :: f_env
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(replica_env_type), POINTER :: rep_env
rep_env => rep_envs_get_rep_env(rep_env_id, ierr=stat)
IF (.NOT. ASSOCIATED(rep_env)) &
CPABORT("could not find rep_env with id_nr"//cp_to_string(rep_env_id))
NULLIFY (qs_env, dft_control, subsys)
CALL f_env_add_defaults(f_env_id=rep_env%f_env_id, f_env=f_env)
logger => cp_get_default_logger()
logger%iter_info%iteration(1) = rep_env%my_rep_group
CALL cp_add_iter_level(iteration_info=logger%iter_info, &
level_name="REPLICA_EVAL")
!wf interp
IF (rep_env%keep_wf_history) THEN
CALL force_env_get(f_env%force_env, in_use=in_use)
IF (in_use == use_qs_force) THEN
CALL force_env_get(f_env%force_env, qs_env=qs_env)
CALL get_qs_env(qs_env, dft_control=dft_control)
ALLOCATE (rep_env%wf_history(SIZE(rep_env%local_rep_indices)))
DO i = 1, SIZE(rep_env%wf_history)
NULLIFY (rep_env%wf_history(i)%wf_history)
IF (i == 1) THEN
CALL get_qs_env(qs_env, &
wf_history=rep_env%wf_history(i)%wf_history)
CALL wfi_retain(rep_env%wf_history(i)%wf_history)
ELSE
CALL get_qs_env(qs_env, has_unit_metric=has_unit_metric, &
do_kpoints=do_kpoints)
CALL wfi_create(rep_env%wf_history(i)%wf_history, &
interpolation_method_nr= &
dft_control%qs_control%wf_interpolation_method_nr, &
extrapolation_order=dft_control%qs_control%wf_extrapolation_order, &
has_unit_metric=has_unit_metric)
IF (do_kpoints) THEN
CALL wfi_create_for_kp(rep_env%wf_history(i)%wf_history)
END IF
END IF
END DO
ELSE
rep_env%keep_wf_history = .FALSE.
END IF
END IF
ALLOCATE (rep_env%results(rep_env%nrep))
DO i = 1, rep_env%nrep
NULLIFY (rep_env%results(i)%results)
IF (i == 1) THEN
CALL force_env_get(f_env%force_env, subsys=subsys)
CALL cp_subsys_get(subsys, results=rep_env%results(i)%results)
CALL cp_result_retain(rep_env%results(i)%results)
ELSE
CALL cp_result_create(rep_env%results(i)%results)
END IF
END DO
CALL rep_env_sync(rep_env, rep_env%r)
CALL rep_env_sync(rep_env, rep_env%v)
CALL rep_env_sync(rep_env, rep_env%f)
CALL f_env_rm_defaults(f_env, ierr)
CPASSERT(ierr == 0)
END SUBROUTINE rep_env_init_low
! **************************************************************************************************
!> \brief evaluates the forces
!> \param rep_env the replica environment on which you want to evaluate the
!> forces
!> \param calc_f if true calculates also the forces, if false only the
!> energy
!> \author fawzi
!> \note
!> indirect through f77_int_low to work around fortran madness
! **************************************************************************************************
SUBROUTINE rep_env_calc_e_f(rep_env, calc_f)
TYPE(replica_env_type), POINTER :: rep_env
LOGICAL, OPTIONAL :: calc_f
CHARACTER(len=*), PARAMETER :: routineN = 'rep_env_calc_e_f'
INTEGER :: handle, ierr, my_calc_f
CALL timeset(routineN, handle)
CPASSERT(ASSOCIATED(rep_env))
CPASSERT(rep_env%ref_count > 0)
my_calc_f = 0
IF (PRESENT(calc_f)) THEN
IF (calc_f) my_calc_f = 1
END IF
CALL rep_env_calc_e_f_low(rep_env%id_nr, my_calc_f, ierr)
CPASSERT(ierr == 0)
CALL timestop(handle)
END SUBROUTINE rep_env_calc_e_f
! **************************************************************************************************
!> \brief calculates energy and force, internal private method
!> \param rep_env_id the id if the replica environment in which energy and
!> forces have to be evaluated
!> \param calc_f if nonzero calculates also the forces along with the
!> energy
!> \param ierr if an error happens this will be nonzero
!> \author fawzi
!> \note
!> low level wrapper to export this function in f77_int_low and work
!> around the handling of circular dependencies in fortran
! **************************************************************************************************
RECURSIVE SUBROUTINE rep_env_calc_e_f_low(rep_env_id, calc_f, ierr)
INTEGER, INTENT(in) :: rep_env_id, calc_f
INTEGER, INTENT(out) :: ierr
TYPE(f_env_type), POINTER :: f_env
TYPE(replica_env_type), POINTER :: rep_env
rep_env => rep_envs_get_rep_env(rep_env_id, ierr)
IF (ASSOCIATED(rep_env)) THEN
CALL f_env_add_defaults(f_env_id=rep_env%f_env_id, f_env=f_env)
CALL rep_env_calc_e_f_int(rep_env, calc_f /= 0)
CALL f_env_rm_defaults(f_env, ierr)
ELSE
ierr = 111
END IF
END SUBROUTINE rep_env_calc_e_f_low
! **************************************************************************************************
!> \brief calculates energy and force, internal private method
!> \param rep_env the replica env to update
!> \param calc_f if the force should be calculated as well (defaults to true)
!> \author fawzi
!> \note
!> this is the where the real work is done
! **************************************************************************************************
SUBROUTINE rep_env_calc_e_f_int(rep_env, calc_f)
TYPE(replica_env_type), POINTER :: rep_env
LOGICAL, OPTIONAL :: calc_f
INTEGER :: i, ierr, irep, md_iter, my_calc_f, ndim
TYPE(cp_logger_type), POINTER :: logger
TYPE(cp_subsys_type), POINTER :: subsys
TYPE(f_env_type), POINTER :: f_env
TYPE(qs_environment_type), POINTER :: qs_env
NULLIFY (f_env, qs_env, subsys)
CPASSERT(ASSOCIATED(rep_env))
CPASSERT(rep_env%ref_count > 0)
my_calc_f = 3*rep_env%nparticle
IF (PRESENT(calc_f)) THEN
IF (.NOT. calc_f) my_calc_f = 0
END IF
CALL f_env_add_defaults(f_env_id=rep_env%f_env_id, f_env=f_env)
logger => cp_get_default_logger()
! md_iter=logger%iter_info%iteration(2)+1
md_iter = logger%iter_info%iteration(2)
CALL f_env_rm_defaults(f_env, ierr)
CPASSERT(ierr == 0)
DO i = 1, SIZE(rep_env%local_rep_indices)
irep = rep_env%local_rep_indices(i)
ndim = 3*rep_env%nparticle
IF (rep_env%sync_v) THEN
CALL set_vel(rep_env%f_env_id, rep_env%v(:, irep), ndim, ierr)
CPASSERT(ierr == 0)
END IF
logger%iter_info%iteration(1) = irep
logger%iter_info%iteration(2) = md_iter
IF (rep_env%keep_wf_history) THEN
CALL f_env_add_defaults(f_env_id=rep_env%f_env_id, f_env=f_env)
CALL force_env_get(f_env%force_env, qs_env=qs_env)
CALL set_qs_env(qs_env, &
wf_history=rep_env%wf_history(i)%wf_history)
CALL f_env_rm_defaults(f_env, ierr)
CPASSERT(ierr == 0)
END IF
CALL f_env_add_defaults(f_env_id=rep_env%f_env_id, f_env=f_env)
CALL force_env_get(f_env%force_env, subsys=subsys)
CALL cp_subsys_set(subsys, results=rep_env%results(irep)%results)
CALL f_env_rm_defaults(f_env, ierr)
CPASSERT(ierr == 0)
CALL calc_force(rep_env%f_env_id, rep_env%r(:, irep), ndim, &
rep_env%f(ndim + 1, irep), rep_env%f(:ndim, irep), &
my_calc_f, ierr)
CPASSERT(ierr == 0)
END DO
CALL rep_env_sync(rep_env, rep_env%f)
CALL rep_env_sync_results(rep_env, rep_env%results)
END SUBROUTINE rep_env_calc_e_f_int
END MODULE replica_methods