scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/Modules/mp_bands.f90

139 lines
4.4 KiB
Fortran
Raw Normal View History

Module mp_global split into more modules, one per parallelization level. Module mp_global is still there for compatibility and still contains the routine mp_startup that performs the intialization, but shouldn't be any longer used in new developments and should be slowly replaced by specific modules. New module containing command-line options added. Command-line options are read at the beginning of the run and broadcast to all processors (there is no guarantee that command-line options cam be accessed by all mpi processes). Nothing should be broken by these changes but please verify if all parallelization levels work (I have limited access to parallel machines right now) The reason for these changes, and for those that will come soon, is to make image parallelization easier (in particular in NEB but also for other cases). Right now it is a pain, in part because the initialization is inadequate, in part because it is never clear who reads/writes what from/to where. It will take a few weeks before everything converges to a stable state. Meanwhile, please be patient and fix/report problems. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9876 c92efa57-630b-4861-b058-cf58834340f0
2013-01-28 17:21:12 +08:00
!
! Copyright (C) 2013 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!----------------------------------------------------------------------------
MODULE mp_bands
!----------------------------------------------------------------------------
!
USE mp, ONLY : mp_barrier, mp_bcast, mp_size, mp_rank
USE parallel_include
!
IMPLICIT NONE
SAVE
!
! ... Band groups (processors within a pool of bands)
! ... Subdivision of pool group, used for parallelization over bands
!
INTEGER :: nbgrp = 1 ! number of band groups
INTEGER :: nproc_bgrp = 1 ! number of processors within a band group
INTEGER :: me_bgrp = 0 ! index of the processor within a band group
INTEGER :: root_bgrp = 0 ! index of the root processor within a band group
INTEGER :: my_bgrp_id = 0 ! index of my band group
INTEGER :: inter_bgrp_comm = 0 ! inter band group communicator
INTEGER :: intra_bgrp_comm = 0 ! intra band group communicator
!
Variables for task group (actually a single one) moved to where it belongs (I think): mp_bands.f90 . Many changes but nothing dangerous. Note that codes not in svn may be broken by this change, but the fix is very simple git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10567 c92efa57-630b-4861-b058-cf58834340f0
2013-11-04 03:16:37 +08:00
! ... "task" groups (for band parallelization of FFT)
!
INTEGER :: ntask_groups = 1 ! number of proc. in an orbital "task group"
!
Module mp_global split into more modules, one per parallelization level. Module mp_global is still there for compatibility and still contains the routine mp_startup that performs the intialization, but shouldn't be any longer used in new developments and should be slowly replaced by specific modules. New module containing command-line options added. Command-line options are read at the beginning of the run and broadcast to all processors (there is no guarantee that command-line options cam be accessed by all mpi processes). Nothing should be broken by these changes but please verify if all parallelization levels work (I have limited access to parallel machines right now) The reason for these changes, and for those that will come soon, is to make image parallelization easier (in particular in NEB but also for other cases). Right now it is a pain, in part because the initialization is inadequate, in part because it is never clear who reads/writes what from/to where. It will take a few weeks before everything converges to a stable state. Meanwhile, please be patient and fix/report problems. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9876 c92efa57-630b-4861-b058-cf58834340f0
2013-01-28 17:21:12 +08:00
! ... The following variables not set during initialization but later
!
INTEGER :: ibnd_start = 0 ! starting band index
INTEGER :: ibnd_end = 0 ! ending band index
!
CONTAINS
!
!----------------------------------------------------------------------------
Variables for task group (actually a single one) moved to where it belongs (I think): mp_bands.f90 . Many changes but nothing dangerous. Note that codes not in svn may be broken by this change, but the fix is very simple git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10567 c92efa57-630b-4861-b058-cf58834340f0
2013-11-04 03:16:37 +08:00
SUBROUTINE mp_start_bands( nband_, ntg_, parent_comm )
Module mp_global split into more modules, one per parallelization level. Module mp_global is still there for compatibility and still contains the routine mp_startup that performs the intialization, but shouldn't be any longer used in new developments and should be slowly replaced by specific modules. New module containing command-line options added. Command-line options are read at the beginning of the run and broadcast to all processors (there is no guarantee that command-line options cam be accessed by all mpi processes). Nothing should be broken by these changes but please verify if all parallelization levels work (I have limited access to parallel machines right now) The reason for these changes, and for those that will come soon, is to make image parallelization easier (in particular in NEB but also for other cases). Right now it is a pain, in part because the initialization is inadequate, in part because it is never clear who reads/writes what from/to where. It will take a few weeks before everything converges to a stable state. Meanwhile, please be patient and fix/report problems. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9876 c92efa57-630b-4861-b058-cf58834340f0
2013-01-28 17:21:12 +08:00
!---------------------------------------------------------------------------
!
Unprecise routine name in error messages and modified a few comments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10663 c92efa57-630b-4861-b058-cf58834340f0
2014-01-07 21:54:17 +08:00
! ... Divide processors (of the "parent_comm" group) into nband_ pools
Module mp_global split into more modules, one per parallelization level. Module mp_global is still there for compatibility and still contains the routine mp_startup that performs the intialization, but shouldn't be any longer used in new developments and should be slowly replaced by specific modules. New module containing command-line options added. Command-line options are read at the beginning of the run and broadcast to all processors (there is no guarantee that command-line options cam be accessed by all mpi processes). Nothing should be broken by these changes but please verify if all parallelization levels work (I have limited access to parallel machines right now) The reason for these changes, and for those that will come soon, is to make image parallelization easier (in particular in NEB but also for other cases). Right now it is a pain, in part because the initialization is inadequate, in part because it is never clear who reads/writes what from/to where. It will take a few weeks before everything converges to a stable state. Meanwhile, please be patient and fix/report problems. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9876 c92efa57-630b-4861-b058-cf58834340f0
2013-01-28 17:21:12 +08:00
! ... Requires: nband_, read from command line
! ... parent_comm, typically processors of a k-point pool
! ... (intra_pool_comm)
!
IMPLICIT NONE
!
Cleanup of new initialization + restored missing in action ntask_group git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9885 c92efa57-630b-4861-b058-cf58834340f0
2013-01-29 18:31:17 +08:00
INTEGER, INTENT(IN) :: nband_, parent_comm
Variables for task group (actually a single one) moved to where it belongs (I think): mp_bands.f90 . Many changes but nothing dangerous. Note that codes not in svn may be broken by this change, but the fix is very simple git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10567 c92efa57-630b-4861-b058-cf58834340f0
2013-11-04 03:16:37 +08:00
INTEGER, INTENT(IN), OPTIONAL :: ntg_
Module mp_global split into more modules, one per parallelization level. Module mp_global is still there for compatibility and still contains the routine mp_startup that performs the intialization, but shouldn't be any longer used in new developments and should be slowly replaced by specific modules. New module containing command-line options added. Command-line options are read at the beginning of the run and broadcast to all processors (there is no guarantee that command-line options cam be accessed by all mpi processes). Nothing should be broken by these changes but please verify if all parallelization levels work (I have limited access to parallel machines right now) The reason for these changes, and for those that will come soon, is to make image parallelization easier (in particular in NEB but also for other cases). Right now it is a pain, in part because the initialization is inadequate, in part because it is never clear who reads/writes what from/to where. It will take a few weeks before everything converges to a stable state. Meanwhile, please be patient and fix/report problems. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9876 c92efa57-630b-4861-b058-cf58834340f0
2013-01-28 17:21:12 +08:00
!
INTEGER :: parent_nproc = 1, parent_mype = 0, ierr = 0
!
#if defined (__MPI)
!
parent_nproc = mp_size( parent_comm )
parent_mype = mp_rank( parent_comm )
!
! ... nband_ must have been previously read from command line argument
! ... by a call to routine get_command_line
!
nbgrp = nband_
!
Unprecise routine name in error messages and modified a few comments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10663 c92efa57-630b-4861-b058-cf58834340f0
2014-01-07 21:54:17 +08:00
IF ( nbgrp < 1 .OR. nbgrp > parent_nproc ) CALL errore( 'mp_start_bands',&
Module mp_global split into more modules, one per parallelization level. Module mp_global is still there for compatibility and still contains the routine mp_startup that performs the intialization, but shouldn't be any longer used in new developments and should be slowly replaced by specific modules. New module containing command-line options added. Command-line options are read at the beginning of the run and broadcast to all processors (there is no guarantee that command-line options cam be accessed by all mpi processes). Nothing should be broken by these changes but please verify if all parallelization levels work (I have limited access to parallel machines right now) The reason for these changes, and for those that will come soon, is to make image parallelization easier (in particular in NEB but also for other cases). Right now it is a pain, in part because the initialization is inadequate, in part because it is never clear who reads/writes what from/to where. It will take a few weeks before everything converges to a stable state. Meanwhile, please be patient and fix/report problems. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9876 c92efa57-630b-4861-b058-cf58834340f0
2013-01-28 17:21:12 +08:00
'invalid number of band groups, out of range', 1 )
Unprecise routine name in error messages and modified a few comments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10663 c92efa57-630b-4861-b058-cf58834340f0
2014-01-07 21:54:17 +08:00
IF ( MOD( parent_nproc, nbgrp ) /= 0 ) CALL errore( 'mp_start_bands', &
Module mp_global split into more modules, one per parallelization level. Module mp_global is still there for compatibility and still contains the routine mp_startup that performs the intialization, but shouldn't be any longer used in new developments and should be slowly replaced by specific modules. New module containing command-line options added. Command-line options are read at the beginning of the run and broadcast to all processors (there is no guarantee that command-line options cam be accessed by all mpi processes). Nothing should be broken by these changes but please verify if all parallelization levels work (I have limited access to parallel machines right now) The reason for these changes, and for those that will come soon, is to make image parallelization easier (in particular in NEB but also for other cases). Right now it is a pain, in part because the initialization is inadequate, in part because it is never clear who reads/writes what from/to where. It will take a few weeks before everything converges to a stable state. Meanwhile, please be patient and fix/report problems. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9876 c92efa57-630b-4861-b058-cf58834340f0
2013-01-28 17:21:12 +08:00
'n. of band groups must be divisor of parent_nproc', 1 )
!
! ... Set number of processors per band group
!
nproc_bgrp = parent_nproc / nbgrp
!
! ... set index of band group for this processor ( 0 : nbgrp - 1 )
!
my_bgrp_id = parent_mype / nproc_bgrp
!
! ... set index of processor within the image ( 0 : nproc_image - 1 )
!
me_bgrp = MOD( parent_mype, nproc_bgrp )
!
CALL mp_barrier( parent_comm )
!
! ... the intra_bgrp_comm communicator is created
!
CALL MPI_COMM_SPLIT( parent_comm, my_bgrp_id, parent_mype, intra_bgrp_comm, ierr )
!
Unprecise routine name in error messages and modified a few comments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10663 c92efa57-630b-4861-b058-cf58834340f0
2014-01-07 21:54:17 +08:00
IF ( ierr /= 0 ) CALL errore( 'mp_start_bands', &
Module mp_global split into more modules, one per parallelization level. Module mp_global is still there for compatibility and still contains the routine mp_startup that performs the intialization, but shouldn't be any longer used in new developments and should be slowly replaced by specific modules. New module containing command-line options added. Command-line options are read at the beginning of the run and broadcast to all processors (there is no guarantee that command-line options cam be accessed by all mpi processes). Nothing should be broken by these changes but please verify if all parallelization levels work (I have limited access to parallel machines right now) The reason for these changes, and for those that will come soon, is to make image parallelization easier (in particular in NEB but also for other cases). Right now it is a pain, in part because the initialization is inadequate, in part because it is never clear who reads/writes what from/to where. It will take a few weeks before everything converges to a stable state. Meanwhile, please be patient and fix/report problems. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9876 c92efa57-630b-4861-b058-cf58834340f0
2013-01-28 17:21:12 +08:00
'intra band group communicator initialization', ABS(ierr) )
!
CALL mp_barrier( parent_comm )
!
! ... the inter_bgrp_comm communicator is created
!
CALL MPI_COMM_SPLIT( parent_comm, me_bgrp, parent_mype, inter_bgrp_comm, ierr )
!
Unprecise routine name in error messages and modified a few comments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10663 c92efa57-630b-4861-b058-cf58834340f0
2014-01-07 21:54:17 +08:00
IF ( ierr /= 0 ) CALL errore( 'mp_start_bands', &
Module mp_global split into more modules, one per parallelization level. Module mp_global is still there for compatibility and still contains the routine mp_startup that performs the intialization, but shouldn't be any longer used in new developments and should be slowly replaced by specific modules. New module containing command-line options added. Command-line options are read at the beginning of the run and broadcast to all processors (there is no guarantee that command-line options cam be accessed by all mpi processes). Nothing should be broken by these changes but please verify if all parallelization levels work (I have limited access to parallel machines right now) The reason for these changes, and for those that will come soon, is to make image parallelization easier (in particular in NEB but also for other cases). Right now it is a pain, in part because the initialization is inadequate, in part because it is never clear who reads/writes what from/to where. It will take a few weeks before everything converges to a stable state. Meanwhile, please be patient and fix/report problems. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9876 c92efa57-630b-4861-b058-cf58834340f0
2013-01-28 17:21:12 +08:00
'inter band group communicator initialization', ABS(ierr) )
!
Variables for task group (actually a single one) moved to where it belongs (I think): mp_bands.f90 . Many changes but nothing dangerous. Note that codes not in svn may be broken by this change, but the fix is very simple git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10567 c92efa57-630b-4861-b058-cf58834340f0
2013-11-04 03:16:37 +08:00
IF ( PRESENT(ntg_) ) THEN
ntask_groups = ntg_
END IF
!
Module mp_global split into more modules, one per parallelization level. Module mp_global is still there for compatibility and still contains the routine mp_startup that performs the intialization, but shouldn't be any longer used in new developments and should be slowly replaced by specific modules. New module containing command-line options added. Command-line options are read at the beginning of the run and broadcast to all processors (there is no guarantee that command-line options cam be accessed by all mpi processes). Nothing should be broken by these changes but please verify if all parallelization levels work (I have limited access to parallel machines right now) The reason for these changes, and for those that will come soon, is to make image parallelization easier (in particular in NEB but also for other cases). Right now it is a pain, in part because the initialization is inadequate, in part because it is never clear who reads/writes what from/to where. It will take a few weeks before everything converges to a stable state. Meanwhile, please be patient and fix/report problems. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9876 c92efa57-630b-4861-b058-cf58834340f0
2013-01-28 17:21:12 +08:00
#endif
RETURN
!
END SUBROUTINE mp_start_bands
!
SUBROUTINE init_index_over_band (comm,nbnd)
!
IMPLICIT NONE
INTEGER, INTENT(IN) :: comm, nbnd
INTEGER :: npe, myrank, ierror, rest, k
myrank = mp_rank(comm)
npe = mp_size(comm)
rest = mod(nbnd, npe)
k = int(nbnd/npe)
IF ( k >= 1) THEN
IF (rest > myrank) THEN
ibnd_start = (myrank)*k + (myrank+1)
ibnd_end = (myrank+1)*k + (myrank+1)
ELSE
ibnd_start = (myrank)*k + rest + 1
ibnd_end = (myrank+1)*k + rest
ENDIF
ELSE
ibnd_start = 1
ibnd_end = nbnd
ENDIF
END SUBROUTINE init_index_over_band
!
END MODULE mp_bands