quantum-espresso/FFTXlib/fft_parallel_2d.f90

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!
! Copyright (C) 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 .
!
!=---------------------------------------------------------------------==!
!
!
! Parallel 3D FFT high level Driver
! ( Charge density and Wave Functions )
!
! Written and maintained by Carlo Cavazzoni
! Last update Apr. 2009
!
!!=---------------------------------------------------------------------==!
!
MODULE fft_parallel_2d
!
#ifdef __CUDA
USE cudafor
#endif
!
USE fft_param
IMPLICIT NONE
SAVE
!
!
CONTAINS
!
! General purpose driver, including Task groups parallelization
!
!----------------------------------------------------------------------------
SUBROUTINE tg_cft3s( f, dfft, isgn )
!----------------------------------------------------------------------------
!
!! ... isgn = +-1 : parallel 3d fft for rho and for the potential
! NOT IMPLEMENTED WITH TASK GROUPS
!! ... isgn = +-2 : parallel 3d fft for wavefunctions
!
!! ... isgn = + : 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)
! ... isgn = - : 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 (isgn>0) or before (isgn<0) the fft on z direction
!
! ... Note that if isgn=+/-1 (fft on rho and pot.) all fft's are needed
! ... and all planes(i) are set to 1
!
! This driver is based on code written by Stefano de Gironcoli for PWSCF.
! Task Group added by Costas Bekas, Oct. 2005, adapted from the CPMD code
! (Alessandro Curioni) and revised by Carlo Cavazzoni 2007.
!
USE fft_scalar, ONLY : cft_1z, cft_2xy
USE fft_scatter_2d, ONLY : fft_scatter
USE fft_types, ONLY : fft_type_descriptor
!
IMPLICIT NONE
!
COMPLEX(DP), INTENT(inout) :: f( : ) ! array containing data to be transformed
TYPE (fft_type_descriptor), INTENT(in) :: dfft
! descriptor of fft data layout
INTEGER, INTENT(in) :: isgn ! fft direction
!
!
INTEGER :: me_p
INTEGER :: n1, n2, n3, nx1, nx2, nx3
COMPLEX(DP), ALLOCATABLE :: aux (:)
INTEGER :: planes( dfft%nr1x )
!LOGICAL :: use_tg
!
!
IF (dfft%has_task_groups) CALL fftx_error__( ' tg_cft3s ', ' task groups on large mesh not implemented ', 1 )
!
n1 = dfft%nr1
n2 = dfft%nr2
n3 = dfft%nr3
nx1 = dfft%nr1x
nx2 = dfft%nr2x
nx3 = dfft%nr3x
!
ALLOCATE( aux( dfft%nnr ) )
!
me_p = dfft%mype + 1
!
IF ( isgn > 0 ) THEN
!
IF ( isgn /= 2 ) THEN
!
CALL cft_1z( f, dfft%nsp( me_p ), n3, nx3, isgn, aux )
!
planes = dfft%iplp
!
ELSE
!
CALL cft_1z( f, dfft%nsw( me_p ), n3, nx3, isgn, aux )
!
planes = dfft%iplw
!
ENDIF
!
CALL fw_scatter( isgn ) ! forward scatter from stick to planes
!
CALL cft_2xy( f, dfft%my_nr3p, n1, n2, nx1, nx2, isgn, planes )
!
ELSE
!
IF ( isgn == -1 ) THEN
!
planes = dfft%iplp
!
ELSE IF ( isgn == -2 ) THEN
!
planes = dfft%iplw
!
ENDIF
!
CALL cft_2xy( f, dfft%my_nr3p, n1, n2, nx1, nx2, isgn, planes )
!
CALL bw_scatter( isgn )
!
IF ( isgn /= -2 ) THEN
!
CALL cft_1z( aux, dfft%nsp( me_p ), n3, nx3, isgn, f )
!
ELSE
!
CALL cft_1z( aux, dfft%nsw( me_p ), n3, nx3, isgn, f )
!
ENDIF
!
ENDIF
!
DEALLOCATE( aux )
!
RETURN
!
CONTAINS
!
SUBROUTINE fw_scatter( iopt )
!Transpose data for the 2-D FFT on the x-y plane
!
!NOGRP*dfft%nnr: The length of aux and f
!nr3x: The length of each Z-stick
!aux: input - output
!f: working space
!isgn: type of scatter
!dfft%nsw(me) holds the number of Z-sticks proc. me has.
!dfft%nr3p: number of planes per processor
!
!
USE fft_scatter_2d, ONLY: fft_scatter
!
INTEGER, INTENT(in) :: iopt
!
IF( iopt == 2 ) THEN
!
CALL fft_scatter( dfft, aux, nx3, dfft%nnr, f, dfft%nsw, dfft%nr3p, iopt )
!
ELSEIF( iopt == 1 ) THEN
!
CALL fft_scatter( dfft, aux, nx3, dfft%nnr, f, dfft%nsp, dfft%nr3p, iopt )
!
ENDIF
!
RETURN
END SUBROUTINE fw_scatter
!
SUBROUTINE bw_scatter( iopt )
!
USE fft_scatter_2d, ONLY: fft_scatter
!
INTEGER, INTENT(in) :: iopt
!
IF( iopt == -2 ) THEN
!
CALL fft_scatter( dfft, aux, nx3, dfft%nnr, f, dfft%nsw, dfft%nr3p, iopt )
!
ELSEIF( iopt == -1 ) THEN
!
CALL fft_scatter( dfft, aux, nx3, dfft%nnr, f, dfft%nsp, dfft%nr3p, iopt )
!
ENDIF
!
RETURN
END SUBROUTINE bw_scatter
!
END SUBROUTINE tg_cft3s
!
!
!
#if defined(__CUDA)
!----------------------------------------------------------------------------
SUBROUTINE tg_cft3s_gpu( f_d, dfft, isgn )
!----------------------------------------------------------------------------
!
!! ... isgn = +-1 : parallel 3d fft for rho and for the potential
! NOT IMPLEMENTED WITH TASK GROUPS
!! ... isgn = +-2 : parallel 3d fft for wavefunctions
!
!! ... isgn = + : 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)
! ... isgn = - : 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 (isgn>0) or before (isgn<0) the fft on z direction
!
! ... Note that if isgn=+/-1 (fft on rho and pot.) all fft's are needed
! ... and all planes(i) are set to 1
!
! This driver is based on code written by Stefano de Gironcoli for PWSCF.
! Task Group added by Costas Bekas, Oct. 2005, adapted from the CPMD code
! (Alessandro Curioni) and revised by Carlo Cavazzoni 2007.
!
USE fft_scalar, ONLY : cft_1z_gpu, cft_2xy_gpu
USE fft_scatter_2d_gpu, ONLY : fft_scatter_gpu
USE fft_types, ONLY : fft_type_descriptor
USE fft_buffers, ONLY : check_buffers_size, &
f_h => pin_space_scatter_in, &
aux_h => pin_space_scatter_out, &
aux_d => dev_space_fftparallel
!
IMPLICIT NONE
!
TYPE (fft_type_descriptor), INTENT(in) :: dfft
COMPLEX(DP), DEVICE, INTENT(inout) :: f_d( dfft%nnr ) ! array containing data to be transformed
! descriptor of fft data layout
INTEGER, INTENT(in) :: isgn ! fft direction
!
!
INTEGER :: me_p, istat
INTEGER :: n1, n2, n3, nx1, nx2, nx3
COMPLEX(DP), ALLOCATABLE :: yf(:)
INTEGER :: planes( dfft%nr1x )
INTEGER(kind = cuda_stream_kind) :: stream = 0
!
!
n1 = dfft%nr1
n2 = dfft%nr2
n3 = dfft%nr3
nx1 = dfft%nr1x
nx2 = dfft%nr2x
nx3 = dfft%nr3x
!
IF( dfft%has_task_groups ) CALL fftx_error__( ' tg_cft3s ', ' task groups in 2D + 1D decomposition not implemented ', 1 )
!
CALL check_buffers_size(dfft)
!
me_p = dfft%mype + 1
!
IF ( isgn > 0 ) THEN
!
IF ( isgn /= 2 ) THEN
!
CALL cft_1z_gpu( f_d, dfft%nsp( me_p ), n3, nx3, isgn, aux_d, stream )
!
planes = dfft%iplp
!
ELSE
!
CALL cft_1z_gpu( f_d, dfft%nsw( me_p ), n3, nx3, isgn, aux_d, stream )
!
planes = dfft%iplw
!
ENDIF
!
CALL fw_scatter_gpu( isgn ) ! forward scatter from stick to planes
!
CALL cft_2xy_gpu( f_d, aux_d, dfft%my_nr3p, n1, n2, nx1, nx2, isgn, stream, planes )
!
ELSE
!
IF ( isgn /= -2 ) THEN
!
planes = dfft%iplp
!
ELSE
!
planes = dfft%iplw
!
ENDIF
CALL cft_2xy_gpu( f_d, aux_d, dfft%my_nr3p, n1, n2, nx1, nx2, isgn, stream, planes)
!
CALL bw_scatter_gpu( isgn )
!
!f_d = (0.d0, 0.d0)
!
IF ( isgn /= -2 ) THEN
!
CALL cft_1z_gpu( aux_d, dfft%nsp( me_p ), n3, nx3, isgn, f_d, stream )
!
ELSE
!
CALL cft_1z_gpu( aux_d, dfft%nsw( me_p ), n3, nx3, isgn, f_d, stream )
!
ENDIF
!
ENDIF
!
RETURN
!
CONTAINS
!
SUBROUTINE fw_scatter_gpu( iopt )
!Transpose data for the 2-D FFT on the x-y plane
!
!NOGRP*dfft%nnr: The length of aux and f
!nr3x: The length of each Z-stick
!aux: input - output
!f: working space
!isgn: type of scatter
!dfft%nsw(me) holds the number of Z-sticks proc. me has.
!dfft%nr3p: number of planes per processor
!
!
USE fft_scatter_2d_gpu, ONLY: fft_scatter_gpu
!
INTEGER, INTENT(in) :: iopt
!
IF( iopt == 2 ) THEN
!
CALL fft_scatter_gpu( dfft, aux_d, aux_h, nx3, dfft%nnr, f_d, f_h, dfft%nsw, dfft%nr3p, iopt )
!
ELSEIF( iopt == 1 ) THEN
!
CALL fft_scatter_gpu( dfft, aux_d, aux_h, nx3, dfft%nnr, f_d, f_h, dfft%nsp, dfft%nr3p, iopt )
!
ENDIF
!
RETURN
END SUBROUTINE fw_scatter_gpu
!
SUBROUTINE bw_scatter_gpu( iopt )
!
USE fft_scatter_2d_gpu, ONLY: fft_scatter_gpu
!
INTEGER, INTENT(in) :: iopt
!
IF( iopt == -2 ) THEN
!
CALL fft_scatter_gpu( dfft, aux_d, aux_h, nx3, dfft%nnr, f_d, f_h, dfft%nsw, dfft%nr3p, iopt )
!
ELSEIF( iopt == -1 ) THEN
!
CALL fft_scatter_gpu( dfft, aux_d, aux_h, nx3, dfft%nnr, f_d, f_h, dfft%nsp, dfft%nr3p, iopt )
!
ENDIF
!
RETURN
END SUBROUTINE bw_scatter_gpu
!
END SUBROUTINE tg_cft3s_gpu
SUBROUTINE many_cft3s_gpu( f_d, dfft, isgn, batchsize )
!----------------------------------------------------------------------------
!
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!
!! ... isgn = +-1 : parallel 3d fft for rho and for the potential
! NOT IMPLEMENTED WITH TASK GROUPS
!! ... isgn = +-2 : parallel 3d fft for wavefunctions
!
!! ... isgn = + : 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)
! ... isgn = - : 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 (isgn>0) or before (isgn<0) the fft on z direction
!
! ... Note that if isgn=+/-1 (fft on rho and pot.) all fft's are needed
! ... and all planes(i) are set to 1
!
! ... batchsize : number of 3D FFTs contained in f_d to be transformed.
! ... Must be 1 < batchsize <= dfft%batchsize.
2020-11-12 16:48:39 +08:00
!
! This driver is based on code written by Stefano de Gironcoli for PWSCF.
! Task Group added by Costas Bekas, Oct. 2005, adapted from the CPMD code
! (Alessandro Curioni) and revised by Carlo Cavazzoni 2007.
!
2020-11-12 16:48:39 +08:00
! The GPU version is based on code written by Josh Romero, Everett Phillips
! and Massimiliano Fatica and revised by Pietro Bonfà.
!
! The current version performs batchsize FFTs and overlaps computation
! with MPI communications and data transfers between host and device.
!
USE fft_scalar, ONLY : cft_1z_gpu, cft_2xy_gpu
USE fft_scatter_2d_gpu, ONLY : fft_scatter_many_columns_to_planes_send, &
fft_scatter_many_columns_to_planes_store, &
fft_scatter_many_planes_to_columns_send, &
fft_scatter_many_planes_to_columns_store
USE fft_types, ONLY : fft_type_descriptor
USE fft_buffers, ONLY : check_buffers_size, &
f_h => pin_space_scatter_in, &
aux_h => pin_space_scatter_out, &
aux_d => dev_space_fftparallel, &
aux2_h => pin_space_scatter_dblbuffer, &
aux2_d => dev_space_scatter_dblbuffer
!
IMPLICIT NONE
!
TYPE (fft_type_descriptor), INTENT(in) :: dfft
! descriptor of fft data layout
INTEGER, INTENT(in) :: isgn ! fft direction
INTEGER, INTENT(in) :: batchsize
COMPLEX(DP), DEVICE, INTENT(inout) :: f_d( batchsize * dfft%nnr ) ! array containing data to be transformed
!
INTEGER :: me_p, istat, i, j, currsize
INTEGER :: n1, n2, n3, nx1, nx2, nx3, ncpx, nppx, proc
COMPLEX(DP), ALLOCATABLE :: yf(:)
INTEGER :: planes( dfft%nr1x )
INTEGER :: sticks( dfft%nproc )
INTEGER(kind = cuda_stream_kind) :: stream = 0
!
!
n1 = dfft%nr1
n2 = dfft%nr2
n3 = dfft%nr3
nx1 = dfft%nr1x
nx2 = dfft%nr2x
nx3 = dfft%nr3x
!
CALL check_buffers_size(dfft, batchsize)
!
me_p = dfft%mype + 1
!
ncpx = 0
nppx = 0
DO proc = 1, dfft%nproc
IF ( abs(isgn) == 2 ) ncpx = max( ncpx, dfft%nsw ( proc ) )
IF ( abs(isgn) == 1 ) ncpx = max( ncpx, dfft%nsp ( proc ) )
nppx = max( nppx, dfft%nr3p ( proc ) )
ENDDO
IF ( abs(isgn) == 2 ) sticks = dfft%nsw
IF ( abs(isgn) == 1 ) sticks = dfft%nsp
!
IF ( (abs(isgn) /= 2) .and. (abs(isgn) /= 1) ) &
CALL fftx_error__( ' many_cft3s_gpu ', ' abs(isgn) /= 1 or 2 not implemented ', isgn )
!
IF (dfft%nproc <= 1) CALL fftx_error__( ' many_cft3s_gpu ', ' this subroutine should never be called with nproc= ', dfft%nproc )
!
2020-11-12 16:48:39 +08:00
! FFTs are done in sub-batches of dfft%subbatchsize (default is 4)
! When a sub-batch has been transformed in a direction or a plane,
! communication between device and host is started and the next subbatch is transformed.
! Later, the subbatch is received on target MPI process and transformed
! overlapping computation with MPI communication.
!
IF ( isgn > 0 ) THEN
DO j = 0, batchsize-1, dfft%subbatchsize
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! determine whether the FFTs that are left are less than the maximum
! subbatchsize size.
currsize = min(dfft%subbatchsize, batchsize - j)
!
IF ( isgn /= 2 ) THEN
!
planes = dfft%iplp
!
ELSE
!
planes = dfft%iplw
!
ENDIF
!
2020-11-27 05:41:22 +08:00
! perform the FFT along one direction and, at the same time,
! read data spaced by dfft%nnr and store in in the output
! with spacing ncpx*nx3, making it easy to bach communication.
DO i = 0, currsize - 1
CALL cft_1z_gpu( f_d((j+i)*dfft%nnr + 1:), sticks(me_p), n3, nx3, isgn, aux_d(j*dfft%nnr + i*ncpx*nx3 +1:), dfft%a2a_comp )
ENDDO
2020-11-27 05:41:22 +08:00
!
i = cudaEventRecord(dfft%bevents(j/dfft%subbatchsize + 1), dfft%a2a_comp)
i = cudaStreamWaitEvent(dfft%bstreams(j/dfft%subbatchsize + 1), dfft%bevents(j/dfft%subbatchsize + 1), 0)
IF (j > 0) i = cudaStreamWaitEvent(dfft%bstreams(j/dfft%subbatchsize + 1), dfft%bevents(j/dfft%subbatchsize), 0)
CALL fft_scatter_many_columns_to_planes_store( dfft, aux_d(j*dfft%nnr + 1:), aux_h(j*dfft%nnr + 1:), nx3, dfft%nnr, f_d(j*dfft%nnr + 1:), &
f_h(j*dfft%nnr + 1:), aux2_d(j*dfft%nnr + 1:), aux2_h(j*dfft%nnr + 1:), sticks, dfft%nr3p, isgn, currsize, j/dfft%subbatchsize + 1 )
ENDDO
DO j = 0, batchsize-1, dfft%subbatchsize
currsize = min(dfft%subbatchsize, batchsize - j)
CALL fft_scatter_many_columns_to_planes_send( dfft, aux_d(j*dfft%nnr + 1:), aux_h(j*dfft%nnr + 1:), nx3, dfft%nnr, f_d(j*dfft%nnr + 1:), &
f_h(j*dfft%nnr + 1:), aux2_d(j*dfft%nnr + 1:), aux2_h(j*dfft%nnr + 1:), sticks, dfft%nr3p, isgn, currsize, j/dfft%subbatchsize + 1 )
IF (currsize == dfft%subbatchsize) THEN
CALL cft_2xy_gpu( f_d(j*dfft%nnr + 1:), aux_d(j*dfft%nnr + 1:), currsize * nppx, n1, n2, nx1, nx2, isgn, dfft%a2a_comp, planes )
ELSE
DO i = 0, currsize - 1
CALL cft_2xy_gpu( f_d((j+i)*dfft%nnr + 1:), aux_d((j+i)*dfft%nnr + 1:), dfft%nr3p( me_p ), n1, n2, nx1, nx2, isgn, &
dfft%a2a_comp, planes )
ENDDO
ENDIF
ENDDO
! i = cudaDeviceSynchronize()
!
ELSE
! i = cudaDeviceSynchronize()
DO j = 0, batchsize-1, dfft%subbatchsize
currsize = min(dfft%subbatchsize, batchsize - j)
!
IF ( isgn /= -2 ) THEN
!
planes = dfft%iplp
!
ELSE
!
planes = dfft%iplw
!
ENDIF
IF (currsize == dfft%subbatchsize) THEN
CALL cft_2xy_gpu( f_d(j*dfft%nnr + 1:), aux_d(j*dfft%nnr + 1:), currsize * nppx, n1, n2, nx1, nx2, isgn, dfft%a2a_comp, planes )
ELSE
DO i = 0, currsize - 1
CALL cft_2xy_gpu( f_d((j+i)*dfft%nnr + 1:), aux_d((j+i)*dfft%nnr + 1:), dfft%nr3p( me_p ), n1, n2, nx1, nx2, isgn, dfft%a2a_comp, planes )
ENDDO
ENDIF
IF (j > 0) i = cudaStreamWaitEvent(dfft%bstreams(j/dfft%subbatchsize + 1), dfft%bevents(j/dfft%subbatchsize), 0)
CALL fft_scatter_many_planes_to_columns_store( dfft, aux_d(j*dfft%nnr + 1:), aux_h(j*dfft%nnr + 1:), nx3, dfft%nnr, f_d(j*dfft%nnr + 1:), &
f_h(j*dfft%nnr + 1:), aux2_d(j*dfft%nnr + 1:), aux2_h(j*dfft%nnr + 1:), sticks, dfft%nr3p, isgn, currsize, j/dfft%subbatchsize + 1 )
ENDDO
DO j = 0, batchsize-1, dfft%subbatchsize
currsize = min(dfft%subbatchsize, batchsize - j)
CALL fft_scatter_many_planes_to_columns_send( dfft, aux_d(j*dfft%nnr + 1:), aux_h(j*dfft%nnr + 1:), nx3, dfft%nnr, f_d(j*dfft%nnr + 1:), &
f_h(j*dfft%nnr + 1:), aux2_d(j*dfft%nnr + 1:), aux2_h(j*dfft%nnr + 1:), sticks, dfft%nr3p, isgn, currsize, j/dfft%subbatchsize + 1 )
i = cudaEventRecord(dfft%bevents(j/dfft%subbatchsize + 1), dfft%bstreams(j/dfft%subbatchsize + 1))
i = cudaStreamWaitEvent(dfft%a2a_comp, dfft%bevents(j/dfft%subbatchsize + 1), 0)
DO i = 0, currsize - 1
CALL cft_1z_gpu( aux_d(j*dfft%nnr + i*ncpx*nx3 + 1:), sticks( me_p ), n3, nx3, isgn, f_d((j+i)*dfft%nnr + 1:), dfft%a2a_comp )
ENDDO
ENDDO
! i = cudaDeviceSynchronize()
ENDIF
!
RETURN
!
END SUBROUTINE many_cft3s_gpu
#endif
!
END MODULE fft_parallel_2d