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ireduce => mp_sum 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2985 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2006-03-31 19:07:15 +00:00
parent 1572664412
commit 65907aafde
4 changed files with 21 additions and 76 deletions
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16
PW/electrons.f90
View File

@ -59,6 +59,8 @@ SUBROUTINE electrons()
USE exx, ONLY : exxinit, init_h_wfc, exxenergy, exxenergy2
USE funct, ONLY : dft_is_hybrid, exx_is_active
#endif
USE mp_global, ONLY : intra_pool_comm
USE mp, ONLY : mp_sum
!
IMPLICIT NONE
!
@ -445,7 +447,7 @@ SUBROUTINE electrons()
!
ngkp(1:nks) = ngk(1:nks)
!
CALL ireduce( nks, ngkp )
CALL mp_sum( ngkp(1:nks), intra_pool_comm )
CALL ipoolrecover( ngkp, 1, nkstot, nks )
CALL poolrecover( et, nbnd, nkstot, nks )
!
@ -906,8 +908,8 @@ SUBROUTINE electrons()
magtot = magtot * omega / ( nr1 * nr2 * nr3 )
absmag = absmag * omega / ( nr1 * nr2 * nr3 )
!
CALL reduce( 1, magtot )
CALL reduce( 1, absmag )
CALL mp_sum ( magtot, intra_pool_comm )
CALL mp_sum ( absmag, intra_pool_comm )
!
ELSE IF ( noncolin ) THEN
!
@ -928,8 +930,8 @@ SUBROUTINE electrons()
!
END DO
!
CALL reduce( 3, magtot_nc )
CALL reduce( 1, absmag )
CALL mp_sum( magtot_nc, intra_pool_comm )
CALL mp_sum( absmag, intra_pool_comm )
!
DO i = 1, 3
!
@ -1005,7 +1007,7 @@ SUBROUTINE electrons()
!
delta_e = omega * delta_e / ( nr1 * nr2 * nr3 )
!
CALL reduce( 1, delta_e )
CALL mp_sum( delta_e, intra_pool_comm )
!
RETURN
!
@ -1038,7 +1040,7 @@ SUBROUTINE electrons()
!
delta_escf = omega * delta_escf / ( nr1 * nr2 * nr3 )
!
CALL reduce( 1, delta_escf )
CALL mp_sum ( delta_escf, intra_pool_comm )
!
RETURN
!

12
PW/mix_pot.f90
View File

@ -31,6 +31,8 @@ subroutine mix_potential (ndim, vout, vin, alphamix, dr2, tr2, &
! conv true if dr2.le.tr2
#include "f_defs.h"
USE kinds, only : DP
USE mp_global, ONLY : intra_pool_comm
USE mp, ONLY : mp_sum
implicit none
!
! First the dummy variables
@ -75,8 +77,8 @@ subroutine mix_potential (ndim, vout, vin, alphamix, dr2, tr2, &
dr2 = DNRM2 (ndim, vout, 1) **2
ndimtot = ndim
#ifdef __PARA
call reduce (1, dr2)
call ireduce (1, ndimtot)
call mp_sum (dr2, intra_pool_comm)
call mp_sum (ndimtot, intra_pool_comm)
#endif
dr2 = (sqrt (dr2) / ndimtot) **2
@ -138,7 +140,7 @@ subroutine mix_potential (ndim, vout, vin, alphamix, dr2, tr2, &
enddo
norm = (DNRM2 (ndim, df (1, ipos), 1) ) **2
#ifdef __PARA
call reduce (1, norm)
call mp_sum (norm, intra_pool_comm)
#endif
norm = sqrt (norm)
call DSCAL (ndim, 1.d0 / norm, df (1, ipos), 1)
@ -166,7 +168,7 @@ subroutine mix_potential (ndim, vout, vin, alphamix, dr2, tr2, &
do j = i + 1, iter_used
beta (i, j) = w (i) * w (j) * DDOT (ndim, df (1, j), 1, df (1, i), 1)
#ifdef __PARA
call reduce (1, beta (i, j) )
call mp_sum ( beta (i, j), intra_pool_comm )
#endif
enddo
beta (i, i) = w0**2 + w (i) **2
@ -187,7 +189,7 @@ subroutine mix_potential (ndim, vout, vin, alphamix, dr2, tr2, &
work (i) = DDOT (ndim, df (1, i), 1, vout, 1)
enddo
#ifdef __PARA
call reduce (iter_used, work)
call mp_sum ( work(1:iter_used), intra_pool_comm )
#endif
!
do n = 1, ndim

59
PW/para.f90
View File

@ -218,65 +218,6 @@ SUBROUTINE reduce( dim, ps )
!
END SUBROUTINE reduce
!
!----------------------------------------------------------------------------
SUBROUTINE ireduce( dim, is )
!----------------------------------------------------------------------------
!
! ... sums a distributed variable is(dim) over the processors.
!
USE mp_global, ONLY : intra_pool_comm, nproc_pool, npool
USE mp, ONLY : mp_barrier
USE parallel_include
!
IMPLICIT NONE
!
INTEGER :: dim, is(dim)
!
#if defined (__PARA)
!
INTEGER :: info, n, m, nbuf
INTEGER, PARAMETER :: maxi = 500
INTEGER :: buff(maxi)
!
!
IF ( dim <= 0 .OR. nproc_pool <= 1 ) RETURN
!
! ... syncronize processes
!
CALL mp_barrier( intra_pool_comm )
!
nbuf = dim / maxi
!
DO n = 1, nbuf
!
CALL MPI_ALLREDUCE( is(1+(n-1)*maxi), buff, maxi, MPI_INTEGER, &
MPI_SUM, intra_pool_comm, info )
!
CALL errore( 'ireduce', 'error in allreduce 1', info )
!
is((1+(n-1)*maxi):(n*maxi)) = buff(1:maxi)
!
END DO
!
! ... possible remaining elements < maxi
!
IF ( ( dim - nbuf * maxi ) > 0 ) THEN
!
CALL MPI_ALLREDUCE( is(1+nbuf*maxi), buff, (dim-nbuf*maxi), MPI_INTEGER, &
MPI_SUM, intra_pool_comm, info )
!
CALL errore( 'reduce', 'error in allreduce 2', info )
!
is((1+nbuf*maxi):dim) = buff(1:(dim-nbuf*maxi))
!
END IF
!
#endif
!
RETURN
!
END SUBROUTINE ireduce
!
!------------------------------------------------------------------------
SUBROUTINE poolreduce( dim, ps )
!-----------------------------------------------------------------------

10
PW/summary.f90
View File

@ -45,6 +45,8 @@ SUBROUTINE summary()
USE fixed_occ, ONLY : f_inp, tfixed_occ
USE wvfct, ONLY : nbnd
USE lsda_mod, ONLY : nspin
USE mp_global, ONLY : intra_pool_comm
USE mp, ONLY : mp_sum
!
IMPLICIT NONE
!
@ -361,16 +363,14 @@ SUBROUTINE summary()
ENDDO
ENDIF
ngmtot = ngm
#ifdef __PARA
CALL ireduce (1, ngmtot)
#endif
CALL mp_sum (ngmtot, intra_pool_comm)
WRITE( stdout, '(/5x,"G cutoff =",f10.4," (", &
& i7," G-vectors)"," FFT grid: (",i3, &
& ",",i3,",",i3,")")') gcutm, ngmtot, nr1, nr2, nr3
IF (doublegrid) THEN
ngmtot = ngms
!
CALL ireduce (1, ngmtot)
ngmtot = ngms
CALL mp_sum (ngmtot, intra_pool_comm)
!
WRITE( stdout, '(5x,"G cutoff =",f10.4," (", &
& i7," G-vectors)"," smooth grid: (",i3, &