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Additions to FFTXlib (Pietro Bonfa): new (working) test subroutine, 

scatter with non-blocking communications. Minor documentation update,
a piece of information on ESM bug that had disappear is re-instated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13839 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2017-09-14 13:24:20 +00:00
parent df0a2b252e
commit a0dd31f45d
5 changed files with 762 additions and 485 deletions
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3
Doc/release-notes
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@ -28,6 +28,9 @@ Fixed in 6.2 version
* EXX with k-points and pool parallelization was occasionally crashing
due to questionable custom FFT grid initialization (r13728+r13835)
* ESM energy and forces for 'bc2' case and nonzero esm_efield were not
correct (r13727). Also: problem with restart in NEB with ESM fixed
* __USE_3D_FFT was broken since v.6.0 (r13700, r13706)
* Some constants in the definition of PBE functionals were truncated to

2
Doc/user_guide.tex
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@ -188,7 +188,7 @@ contributed in some way or another at some stage, follows:
Uli Aschauer, Francesca Baletto, Gerardo Ballabio, Mauro Boero,
Scott Brozell, Claudia Bungaro, Paolo Cazzato, Gabriele Cipriani,
Jiayu Dai, Cesar Da Silva, Alberto Debernardi, Gernot Deinzer,
Alin Marin Elena, Francesco Filipponi,
Alin Marin Elena, Francesco Filipponi, Prasenjit Ghosh,
Marco Govoni, Thomas Gruber, Martin Hilgeman, Yosuke Kanai, Konstantin Kudin,
Nicolas Lacorne, Hyungjun Lee, Stephane Lefranc, Sergey Lisenkov, Kurt Maeder,
Andrea Marini, Giuseppe Mattioli, Nicolas Mounet, William Parker,

2
FFTXlib/make.depend
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@ -42,6 +42,8 @@ test.o : fft_param.o
test.o : fft_support.o
test.o : fft_types.o
test.o : stick_base.o
test.o : fft_helper_subroutines.o
test.o : fft_interfaces.o
test0.o : fft_interfaces.o
test0.o : fft_parallel.o
test0.o : fft_param.o

100
FFTXlib/scatter_mod.f90
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@ -42,10 +42,6 @@
CONTAINS
!=----------------------------------------------------------------------=!
!
#if ! defined __NON_BLOCKING_SCATTER
!
! ALLTOALL based SCATTER, should be better on network
! with a defined topology, like on bluegene and cray machine
!
!-----------------------------------------------------------------------
SUBROUTINE fft_scatter_xy ( desc, f_in, f_aux, nxx_, isgn )
@ -95,7 +91,9 @@ SUBROUTINE fft_scatter_xy ( desc, f_in, f_aux, nxx_, isgn )
INTEGER :: i, it, j, k, kfrom, kdest, offset, ioff, mc, m1, m3, i1, icompact, sendsize
INTEGER, ALLOCATABLE :: ncp_(:), nr1p_(:), indx(:,:)
!
#if defined(__NON_BLOCKING_SCATTER)
INTEGER :: sh(desc%nproc2), rh(desc%nproc2)
#endif
me2 = desc%mype2 + 1
nproc2 = desc%nproc2 ; if ( abs(isgn) == 3 ) nproc2 = 1
@ -153,18 +151,38 @@ SUBROUTINE fft_scatter_xy ( desc, f_in, f_aux, nxx_, isgn )
kfrom = kfrom + desc%nr2x
ENDDO
offset = offset + desc%nr2p( iproc2 )
#if defined(__NON_BLOCKING_SCATTER)
CALL mpi_isend( f_aux( (iproc2-1)*sendsize + 1 ), sendsize, MPI_DOUBLE_COMPLEX, iproc2-1, me2, desc%comm2, sh( iproc2 ), ierr )
#endif
ENDDO
!
! step two: communication across the nproc3 group
!
#if defined(__NON_BLOCKING_SCATTER)
DO iproc2 = 1, nproc2
!
! now post the receive
!
CALL mpi_irecv( f_in( (iproc2-1)*sendsize + 1 ), sendsize, MPI_DOUBLE_COMPLEX, iproc2-1, MPI_ANY_TAG, desc%comm2, rh( iproc2 ), ierr )
!IF( abs(ierr) /= 0 ) CALL fftx_error__ ('fft_scatter', ' forward receive info<>0', abs(ierr) )
ENDDO
call mpi_waitall( nproc2, sh, MPI_STATUSES_IGNORE, ierr )
!
#else
CALL mpi_alltoall (f_aux(1), sendsize, MPI_DOUBLE_COMPLEX, f_in(1), sendsize, MPI_DOUBLE_COMPLEX, desc%comm2, ierr)
!
IF( abs(ierr) /= 0 ) CALL fftx_error__ ('fft_scatter', 'info<>0', abs(ierr) )
#endif
!
10 CONTINUE
!
f_aux = (0.0_DP, 0.0_DP)
!
#if defined(__NON_BLOCKING_SCATTER)
if (nproc2 > 1) call mpi_waitall( nproc2, rh, MPI_STATUSES_IGNORE, ierr )
#endif
!
DO iproc2 = 1, nproc2
it = ( iproc2 - 1 ) * sendsize
DO i = 1, ncp_( iproc2 )
@ -195,15 +213,28 @@ SUBROUTINE fft_scatter_xy ( desc, f_in, f_aux, nxx_, isgn )
ENDDO
it = it + nr2px
ENDDO
#if defined(__NON_BLOCKING_SCATTER)
IF( nproc2 > 1 ) CALL mpi_isend( f_in( ( iproc2 - 1 ) * sendsize + 1 ), sendsize, MPI_DOUBLE_COMPLEX, iproc2-1, me2, desc%comm2, sh( iproc2 ), ierr )
#endif
ENDDO
IF (nproc2==1) GO TO 20
!
! step two: communication
!
#if ! defined(__NON_BLOCKING_SCATTER)
CALL mpi_alltoall (f_in(1), sendsize, MPI_DOUBLE_COMPLEX, f_aux(1), sendsize, MPI_DOUBLE_COMPLEX, desc%comm2, ierr)
IF( abs(ierr) /= 0 ) CALL fftx_error__ ('fft_scatter', 'info<>0', abs(ierr) )
#else
DO iproc2 = 1, nproc2
CALL mpi_irecv( f_aux( (iproc2-1)*sendsize + 1 ), sendsize, MPI_DOUBLE_COMPLEX, iproc2-1, MPI_ANY_TAG, desc%comm2, rh(iproc2), ierr )
! IF( abs(ierr) /= 0 ) CALL fftx_error__ ('fft_scatter', ' backward receive info<>0', abs(ierr) )
ENDDO
call mpi_waitall( nproc2, sh, MPI_STATUSES_IGNORE, ierr )
call mpi_waitall( nproc2, rh, MPI_STATUSES_IGNORE, ierr )
#endif
!
! step one: store contiguously the columns
!
@ -289,7 +320,10 @@ SUBROUTINE fft_scatter_yz ( desc, f_in, f_aux, nxx_, isgn )
INTEGER, ALLOCATABLE :: ncp_(:), ir1p_(:)
INTEGER :: my_nr1p_
!
#if defined(__NON_BLOCKING_SCATTER)
INTEGER :: sh(desc%nproc3), rh(desc%nproc3)
#endif
!
me = desc%mype + 1
me2 = desc%mype2 + 1
me3 = desc%mype3 + 1
@ -348,6 +382,9 @@ SUBROUTINE fft_scatter_yz ( desc, f_in, f_aux, nxx_, isgn )
ENDDO
ENDDO
offset = offset + desc%nr3p( iproc3 )
#if defined(__NON_BLOCKING_SCATTER)
CALL mpi_isend( f_aux( ( iproc3 - 1 ) * sendsize + 1 ), sendsize, MPI_DOUBLE_COMPLEX, iproc3-1, me3, desc%comm3, sh( iproc3 ), ierr )
#endif
ENDDO
!
! ensures that no garbage is present in the output
@ -355,13 +392,31 @@ SUBROUTINE fft_scatter_yz ( desc, f_in, f_aux, nxx_, isgn )
!
! step two: communication across the nproc3 group
!
#if defined(__NON_BLOCKING_SCATTER)
DO iproc3 = 1, nproc3
!
! now post the receive
!
CALL mpi_irecv( f_in( (iproc3-1)*sendsize + 1 ), sendsize, MPI_DOUBLE_COMPLEX, iproc3-1, MPI_ANY_TAG, desc%comm3, rh( iproc3 ), ierr )
!IF( abs(ierr) /= 0 ) CALL fftx_error__ ('fft_scatter', ' forward receive info<>0', abs(ierr) )
!
!
ENDDO
call mpi_waitall( nproc3, sh, MPI_STATUSES_IGNORE, ierr )
!
#else
CALL mpi_alltoall (f_aux(1), sendsize, MPI_DOUBLE_COMPLEX, f_in(1), sendsize, MPI_DOUBLE_COMPLEX, desc%comm3, ierr)
IF( abs(ierr) /= 0 ) CALL fftx_error__ ('fft_scatter', 'info<>0', abs(ierr) )
#endif
!
10 CONTINUE
!
f_aux = (0.0_DP, 0.0_DP) !
#if defined(__NON_BLOCKING_SCATTER)
if (nproc3 > 1) call mpi_waitall( nproc3, rh, MPI_STATUSES_IGNORE, ierr )
#endif
!
DO iproc3 = 1, desc%nproc3
it = ( iproc3 - 1 ) * sendsize
@ -401,16 +456,28 @@ SUBROUTINE fft_scatter_yz ( desc, f_in, f_aux, nxx_, isgn )
it = it + nr3px
ENDDO
ENDDO
#if defined(__NON_BLOCKING_SCATTER)
IF( nproc3 > 1 ) CALL mpi_isend( f_in( ( iproc3 - 1 ) * sendsize + 1 ), sendsize, MPI_DOUBLE_COMPLEX, iproc3-1, me3, desc%comm3, sh( iproc3 ), ierr )
#endif
ENDDO
IF( nproc3 == 1 ) GO TO 20
!
! step two: communication
!
#if ! defined(__NON_BLOCKING_SCATTER)
CALL mpi_alltoall (f_in(1), sendsize, MPI_DOUBLE_COMPLEX, f_aux(1), sendsize, MPI_DOUBLE_COMPLEX, desc%comm3, ierr)
IF( abs(ierr) /= 0 ) CALL fftx_error__ ('fft_scatter', 'info<>0', abs(ierr) )
#else
DO iproc3 = 1, desc%nproc3
CALL mpi_irecv( f_aux( (iproc3-1)*sendsize + 1 ), sendsize, MPI_DOUBLE_COMPLEX, iproc3-1, MPI_ANY_TAG, desc%comm3, rh(iproc3), ierr )
! IF( abs(ierr) /= 0 ) CALL fftx_error__ ('fft_scatter', ' backward receive info<>0', abs(ierr) )
ENDDO
call mpi_waitall( desc%nproc3, sh, MPI_STATUSES_IGNORE, ierr )
call mpi_waitall( desc%nproc3, rh, MPI_STATUSES_IGNORE, ierr )
#endif
!
! step one: store contiguously the columns
!
@ -555,23 +622,6 @@ SUBROUTINE fft_scatter_tg_opt ( desc, f_in, f_out, nxx_, isgn )
99 format ( 20 ('(',2f12.9,')') )
END SUBROUTINE fft_scatter_tg_opt
#else
!
! NON BLOCKING SCATTER, should be better on switched network
! like infiniband, ethernet, myrinet
!
!-----------------------------------------------------------------------
SUBROUTINE fft_scatter ( dfft, f_in, nr3x, nxx_, f_aux, ncp_, npp_, isgn )
!-----------------------------------------------------------------------
to be rewritten with the new data distribution in mind
RETURN
END SUBROUTINE fft_scatter
!
#endif
!
!----------------------------------------------------------------------------
SUBROUTINE gather_real_grid ( dfft, f_in, f_out )

1140
FFTXlib/test.f90
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