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

- cleanup 

- fft 3D parallel driver generalized to include standard and task groups fft
- cp fft spacific driver removed.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4570 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
cavazzon 2007-12-29 10:10:20 +00:00
parent 47fbba4499
commit 7f75954c69
5 changed files with 12 additions and 269 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

1
CPV/Makefile
View File

@ -34,7 +34,6 @@ emptystates.o \
ensemble_dft.o \
environment.o \
exch_corr.o \
fftdrv.o \
fft.o \
forces.o \
fromscra.o \

13
CPV/cpr.f90
View File

@ -910,6 +910,7 @@ SUBROUTINE terminate_run()
CALL print_clock( 'calphi' )
CALL print_clock( 'ortho' )
CALL print_clock( 'ortho_iter' )
CALL print_clock( 'rsg' )
CALL print_clock( 'rhoset' )
CALL print_clock( 'updatc' )
CALL print_clock( 'gram' )
@ -927,22 +928,14 @@ SUBROUTINE terminate_run()
CALL print_clock( 'fft' )
CALL print_clock( 'ffts' )
CALL print_clock( 'fftw' )
CALL print_clock( 'fftzf' )
CALL print_clock( 'fftzb' )
CALL print_clock( 'fftxyf' )
CALL print_clock( 'fftxyb' )
CALL print_clock( 'fftb' )
CALL print_clock( 'rsg' )
CALL print_clock( 'cft3s' )
CALL print_clock( 'fft_scatter' )
!
IF (tcg) call print_clock_tcg()
!
IF( use_task_groups ) THEN
!
CALL print_clock( 'tg_invfftw')
CALL print_clock( 'tg_fftw')
CALL print_clock( '1D' )
CALL print_clock( '2D' )
CALL print_clock( 'SCATTER' )
CALL print_clock( 'ALLTOALL' )
!
END IF

24
CPV/fft.f90
View File

@ -38,10 +38,10 @@
!
USE kinds, ONLY: DP
use fft_cp, only: cfft_cp
use fft_base, only: dfftp, dffts, dfftb
use fft_scalar, only: cfft3d, cfft3ds, cft_b
use fft_parallel, only: tg_cft3s
use control_flags, only: use_task_groups
IMPLICIT none
@ -73,15 +73,11 @@
END IF
IF( grid_type == 'Dense' ) THEN
call cfft_cp(f,nr1,nr2,nr3,nr1x,nr2x,nr3x,1,dfftp)
call tg_cft3s( f, dfftp, 1 )
ELSE IF( grid_type == 'Smooth' ) THEN
call cfft_cp(f,nr1,nr2,nr3,nr1x,nr2x,nr3x,1,dffts)
call tg_cft3s( f, dffts, 1 )
ELSE IF( grid_type == 'Wave' ) THEN
IF( dffts%use_task_groups ) THEN
call tg_cft3s(f,dffts,2)
ELSE
call cfft_cp(f,nr1,nr2,nr3,nr1x,nr2x,nr3x,2,dffts)
END IF
call tg_cft3s( f, dffts, 2, use_task_groups )
ELSE IF( grid_type == 'Box' .AND. np3 > 0 ) THEN
call cft_b(f,nr1,nr2,nr3,nr1x,nr2x,nr3x,imin3,imax3,1)
END IF
@ -134,10 +130,10 @@
! on the smooth grid . On output, f is overwritten
!
USE kinds, ONLY: DP
use fft_cp, only: cfft_cp
use fft_base, only: dfftp, dffts
use fft_scalar, only: cfft3d, cfft3ds
use fft_parallel, only: tg_cft3s
use control_flags, only: use_task_groups
implicit none
@ -158,15 +154,11 @@
#if defined __PARA && !defined __USE_3D_FFT
IF( grid_type == 'Dense' ) THEN
call cfft_cp(f,nr1,nr2,nr3,nr1x,nr2x,nr3x,-1,dfftp)
call tg_cft3s(f,dfftp,-1)
ELSE IF( grid_type == 'Smooth' ) THEN
call cfft_cp(f,nr1,nr2,nr3,nr1x,nr2x,nr3x,-1,dffts)
call tg_cft3s(f,dffts,-1)
ELSE IF( grid_type == 'Wave' ) THEN
IF( dffts%use_task_groups ) THEN
call tg_cft3s(f,dffts,-2)
ELSE
call cfft_cp(f,nr1,nr2,nr3,nr1x,nr2x,nr3x,-2,dffts)
END IF
call tg_cft3s(f,dffts,-2, use_task_groups )
END IF
#else

235
CPV/fftdrv.f90
View File

@ -1,235 +0,0 @@
!
! Copyright (C) 2002-2005 FPMD-CPV groups
! 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 .
!
! ----------------------------------------------
! This Module written by Carlo Cavazzoni
! Last modified April 2003
! ----------------------------------------------
#include "f_defs.h"
!=---------------------------------------------------------------------==!
!
!
! FFT high level Driver
! ( Charge density and Wave Functions )
!
!
!=---------------------------------------------------------------------==!
!
MODULE fft_cp
USE fft_types, ONLY: fft_dlay_descriptor
IMPLICIT NONE
SAVE
CONTAINS
!----------------------------------------------------------------------
SUBROUTINE cfft_cp ( f, nr1, nr2, nr3, nr1x, nr2x, nr3x, sign, dfft )
!----------------------------------------------------------------------
!
! sign = +-1 : parallel 3d fft for rho and for the potential
! sign = +-2 : parallel 3d fft for wavefunctions
!
! sign = + : G-space to R-space, output = \sum_G f(G)exp(+iG*R)
! fft along z using pencils (cft_1z)
! transpose across nodes (fft_scatter)
! and reorder
! fft along y (using planes) and x (cft_2xy)
! sign = - : R-space to G-space, output = \int_R f(R)exp(-iG*R)/Omega
! fft along x and y(using planes) (cft_2xy)
! transpose across nodes (fft_scatter)
! and reorder
! fft along z using pencils (cft_1z)
!
! The array "planes" signals whether a fft is needed along y :
! planes(i)=0 : column f(i,*,*) empty , don't do fft along y
! planes(i)=1 : column f(i,*,*) filled, fft along y needed
! "empty" = no active components are present in f(i,*,*)
! after (sign>0) or before (sign<0) the fft on z direction
!
! Note that if sign=+/-1 (fft on rho and pot.) all fft's are needed
! and all planes(i) are set to 1
!
! based on code written by Stefano de Gironcoli for PWSCF
!
use kinds, only: DP
use mp_global, only: me_image, nproc_image, intra_image_comm
use fft_scalar, only: cft_1z, cft_2xy
!
implicit none
!
integer, intent(in) :: nr1, nr2, nr3, nr1x, nr2x, nr3x, sign
type (fft_dlay_descriptor), intent(in) :: dfft
complex(DP) :: f( : )
complex(DP), allocatable :: aux( : )
integer mc, i, j, ii, proc, k, me
integer planes(nr1x)
!
! see comments in cfftp for the logic (or lack of it) of the following
!
if ( nr1 /= dfft%nr1 ) call errore(' cfft ',' wrong dims ', 1)
if ( nr2 /= dfft%nr2 ) call errore(' cfft ',' wrong dims ', 2)
if ( nr3 /= dfft%nr3 ) call errore(' cfft ',' wrong dims ', 3)
if ( nr1x /= dfft%nr1x ) call errore(' cfft ',' wrong dims ', 4)
if ( nr2x /= dfft%nr2x ) call errore(' cfft ',' wrong dims ', 5)
if ( nr3x /= dfft%nr3x ) call errore(' cfft ',' wrong dims ', 6)
me = me_image + 1
allocate( aux( dfft%nnr ) )
if ( sign > 0 ) then
!
if ( sign /= 2 ) then
call cft_1z( f, dfft%nsp(me), nr3, nr3x, sign, aux )
CALL fw_scatter( sign ) ! forwart scatter from stick to planes
planes = dfft%iplp
else
call cft_1z( f, dfft%nsw(me), nr3, nr3x, sign, aux )
CALL fw_scatter( sign ) ! forwart scatter from stick to planes
planes = dfft%iplw
end if
!
call cft_2xy( f, dfft%npp( me ), nr1, nr2, nr1x, nr2x, sign, planes )
!
else
!
if ( sign .ne. -2 ) then
planes = dfft%iplp
else
planes = dfft%iplw
endif
!
call cft_2xy( f, dfft%npp(me), nr1, nr2, nr1x, nr2x, sign, planes)
!
if ( sign /= -2 ) then
call bw_scatter( sign )
call cft_1z( aux, dfft%nsp( me ), nr3, nr3x, sign, f )
else
call bw_scatter( sign )
call cft_1z( aux, dfft%nsw( me ), nr3, nr3x, sign, f )
end if
!
end if
!
deallocate( aux )
RETURN
!
!
CONTAINS
!
!
SUBROUTINE fw_scatter( iopt )
!
use fft_base, only: fft_scatter
!
INTEGER, INTENT(IN) :: iopt
INTEGER :: nppx
!
!
IF( iopt == 2 ) THEN
!
if ( nproc_image == 1 ) then
nppx = dfft%nr3x
else
nppx = dfft%npp( me )
end if
call fft_scatter( aux, nr3x, dfft%nnr, f, dfft%nsw, dfft%npp, iopt )
f(:) = (0.d0, 0.d0)
ii = 0
do proc = 1, nproc_image
do i = 1, dfft%nsw( proc )
mc = dfft%ismap( i + dfft%iss( proc ) )
ii = ii + 1
do j = 1, dfft%npp( me )
f( mc + ( j - 1 ) * dfft%nnp ) = aux( j + ( ii - 1 ) * nppx )
end do
end do
end do
!
ELSE IF( iopt == 1 ) THEN
!
if ( nproc_image == 1 ) then
nppx = dfft%nr3x
else
nppx = dfft%npp( me )
end if
call fft_scatter( aux, nr3x, dfft%nnr, f, dfft%nsp, dfft%npp, iopt )
f(:) = (0.d0, 0.d0)
do i = 1, dfft%nst
mc = dfft%ismap( i )
do j = 1, dfft%npp( me )
f( mc + ( j - 1 ) * dfft%nnp ) = aux( j + ( i - 1 ) * nppx )
end do
end do
!
END IF
!
RETURN
END SUBROUTINE fw_scatter
!
!
!
SUBROUTINE bw_scatter( iopt )
!
use fft_base, only: fft_scatter
!
INTEGER, INTENT(IN) :: iopt
INTEGER :: nppx
!
!
IF( iopt == -2 ) THEN
!
if ( nproc_image == 1 ) then
nppx = dfft%nr3x
else
nppx = dfft%npp( me )
end if
ii = 0
do proc = 1, nproc_image
do i = 1, dfft%nsw( proc )
mc = dfft%ismap( i + dfft%iss( proc ) )
ii = ii + 1
do j = 1, dfft%npp( me )
aux( j + ( ii - 1 ) * nppx ) = f( mc + ( j - 1 ) * dfft%nnp )
end do
end do
end do
call fft_scatter( aux, nr3x, dfft%nnr, f, dfft%nsw, dfft%npp, iopt )
!
ELSE IF( iopt == -1 ) THEN
!
if ( nproc_image == 1 ) then
nppx = dfft%nr3x
else
nppx = dfft%npp( me )
end if
do i = 1, dfft%nst
mc = dfft%ismap( i )
do j = 1, dfft%npp( me )
aux( j + ( i - 1 ) * nppx ) = f( mc + ( j - 1 ) * dfft%nnp )
end do
end do
call fft_scatter( aux, nr3x, dfft%nnr, f, dfft%nsp, dfft%npp, iopt )
!
END IF
!
RETURN
END SUBROUTINE bw_scatter
!
!
!
END SUBROUTINE cfft_cp
!
!
END MODULE fft_cp

8
CPV/make.depend
View File

@ -408,6 +408,7 @@ exch_corr.o : ../Modules/recvec.o
exch_corr.o : ../Modules/sic.o
exch_corr.o : cp_interfaces.o
exch_corr.o : modules.o
fft.o : ../Modules/control_flags.o
fft.o : ../Modules/fft_base.o
fft.o : ../Modules/fft_parallel.o
fft.o : ../Modules/fft_scalar.o
@ -415,12 +416,6 @@ fft.o : ../Modules/griddim.o
fft.o : ../Modules/kind.o
fft.o : ../Modules/mp_global.o
fft.o : ../Modules/recvec.o
fft.o : fftdrv.o
fftdrv.o : ../Modules/fft_base.o
fftdrv.o : ../Modules/fft_scalar.o
fftdrv.o : ../Modules/fft_types.o
fftdrv.o : ../Modules/kind.o
fftdrv.o : ../Modules/mp_global.o
forceconv.o : ../Modules/kind.o
forces.o : ../Modules/cell_base.o
forces.o : ../Modules/constants.o
@ -1133,7 +1128,6 @@ electrons.o : ../include/f_defs.h
emptystates.o : ../include/f_defs.h
exch_corr.o : ../include/f_defs.h
fft.o : ../include/f_defs.h
fftdrv.o : ../include/f_defs.h
forceconv.o : ../include/f_defs.h
forces.o : ../include/f_defs.h
fromscra.o : ../include/f_defs.h