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more intra_pool_comm changed to intra_bgrp_comm in PW 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8695 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
marsamos 2012-02-20 13:23:06 +00:00
parent c200e07553
commit cd6fd72715
4 changed files with 37 additions and 39 deletions
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10
PW/src/set_rhoc.f90
View File

@ -27,7 +27,7 @@ subroutine set_rhoc
USE lsda_mod, ONLY : nspin
USE vlocal, ONLY : strf
USE control_flags, ONLY : gamma_only
USE mp_global, ONLY : intra_pool_comm
USE mp_global, ONLY : intra_bgrp_comm
USE mp, ONLY : mp_sum
!
implicit none
@ -121,10 +121,10 @@ subroutine set_rhoc
enddo
rhoneg = rhoneg / (dfftp%nr1 * dfftp%nr2 * dfftp%nr3)
rhoima = rhoima / (dfftp%nr1 * dfftp%nr2 * dfftp%nr3)
#ifdef __MPI
call mp_sum( rhoneg, intra_pool_comm )
call mp_sum( rhoima, intra_pool_comm )
#endif
!
call mp_sum( rhoneg, intra_bgrp_comm )
call mp_sum( rhoima, intra_bgrp_comm )
!
IF (rhoneg < -1.0d-6 .OR. rhoima > 1.0d-6) &
WRITE( stdout, '(/5x,"Check: negative/imaginary core charge=",2f12.6)')&
rhoneg, rhoima

30
PW/src/stres_hub.f90
View File

@ -142,7 +142,7 @@ SUBROUTINE dndepsilon ( dns,ldim,ipol,jpol )
USE io_files, ONLY : iunigk, nwordwfc, iunwfc, &
iunat, iunsat, nwordatwfc
USE buffers, ONLY : get_buffer
USE mp_global, ONLY : intra_pool_comm, inter_pool_comm
USE mp_global, ONLY : inter_pool_comm
USE mp, ONLY : mp_sum
IMPLICIT NONE
@ -234,10 +234,8 @@ SUBROUTINE dndepsilon ( dns,ldim,ipol,jpol )
END IF
END DO
END DO ! on k-points
#ifdef __MPI
!
CALL mp_sum( dns, inter_pool_comm )
#endif
!
! In nspin.eq.1 k-point weight wg is normalized to 2 el/band
! in the whole BZ but we are interested in dns of one spin component
@ -286,7 +284,7 @@ SUBROUTINE dprojdepsilon_k ( wfcatom, spsi, ik, ipol, jpol, dproj )
USE uspp_param, ONLY : upf, nhm, nh
USE wavefunctions_module, ONLY : evc
USE becmod, ONLY : bec_type, becp, calbec
USE mp_global, ONLY : intra_pool_comm
USE mp_global, ONLY : intra_bgrp_comm
USE mp, ONLY : mp_sum
IMPLICIT NONE
@ -405,11 +403,11 @@ SUBROUTINE dprojdepsilon_k ( wfcatom, spsi, ik, ipol, jpol, dproj )
wfatdbeta(iwf,ih)= zdotc(npw,wfcatom(1,iwf),1,dbeta(1,jkb2),1)
END DO
END DO
#ifdef __MPI
CALL mp_sum( dbetapsi, intra_pool_comm )
CALL mp_sum( wfatbeta, intra_pool_comm )
CALL mp_sum( wfatdbeta, intra_pool_comm )
#endif
!
CALL mp_sum( dbetapsi, intra_bgrp_comm )
CALL mp_sum( wfatbeta, intra_bgrp_comm )
CALL mp_sum( wfatdbeta, intra_bgrp_comm )
!
DO ibnd = 1,nbnd
DO ih=1,nh(nt)
DO jh = 1,nh(nt)
@ -455,7 +453,7 @@ SUBROUTINE dprojdepsilon_gamma ( wfcatom, spsi, ipol, jpol, dproj )
USE uspp_param, ONLY : upf, nhm, nh
USE wavefunctions_module, ONLY : evc
USE becmod, ONLY : bec_type, becp, calbec
USE mp_global, ONLY : intra_pool_comm
USE mp_global, ONLY : intra_bgrp_comm
USE mp, ONLY : mp_sum
IMPLICIT NONE
@ -583,11 +581,11 @@ SUBROUTINE dprojdepsilon_gamma ( wfcatom, spsi, ipol, jpol, dproj )
wfatdbeta(iwf,ih) - wfcatom(1,iwf)*dbeta(1,jkb2)
END DO
END DO
#ifdef __MPI
CALL mp_sum( dbetapsi, intra_pool_comm )
CALL mp_sum( wfatbeta, intra_pool_comm )
CALL mp_sum( wfatdbeta, intra_pool_comm )
#endif
!
CALL mp_sum( dbetapsi, intra_bgrp_comm )
CALL mp_sum( wfatbeta, intra_bgrp_comm )
CALL mp_sum( wfatdbeta, intra_bgrp_comm )
!
DO ibnd = 1,nbnd
DO ih=1,nh(nt)
DO jh = 1,nh(nt)

4
PW/src/summary.f90
View File

@ -45,7 +45,7 @@ SUBROUTINE summary()
USE uspp_param, ONLY : upf
USE wvfct, ONLY : nbnd, ecutwfc, qcutz, ecfixed, q2sigma
USE lsda_mod, ONLY : nspin
USE mp_global, ONLY : intra_pool_comm
USE mp_global, ONLY : intra_bgrp_comm
USE mp, ONLY : mp_sum
#ifdef __ENVIRON
USE environ_base, ONLY : do_environ
@ -339,7 +339,7 @@ SUBROUTINE summary()
IF (doublegrid) THEN
!
ngmtot = ngms
CALL mp_sum (ngmtot, intra_pool_comm)
CALL mp_sum (ngmtot, intra_bgrp_comm)
!
WRITE( stdout, '(/5x,"Smooth grid: ",i8," G-vectors", 5x, &
& "FFT dimensions: (",i4,",",i4,",",i4,")")') &

32
PW/src/symme.f90
View File

@ -464,7 +464,7 @@ CONTAINS
!
! Initialize arrays needed for parallel symmetrization
!
USE mp_global, ONLY : nproc_pool, me_pool, intra_pool_comm
USE mp_global, ONLY : nproc_bgrp, me_bgrp, intra_bgrp_comm
USE parallel_include
USE gvect, ONLY : ngm, gcutm, g, gg
!
@ -474,22 +474,22 @@ CONTAINS
REAL(DP), ALLOCATABLE :: gcut_(:), g_(:,:)
INTEGER :: np, ig, ngloc, ngpos, ierr, ngm_
!
ALLOCATE ( sendcnt(nproc_pool), recvcnt(nproc_pool), &
sdispls(nproc_pool), rdispls(nproc_pool) )
ALLOCATE ( gcut_(nproc_pool) )
ALLOCATE ( sendcnt(nproc_bgrp), recvcnt(nproc_bgrp), &
sdispls(nproc_bgrp), rdispls(nproc_bgrp) )
ALLOCATE ( gcut_(nproc_bgrp) )
!
! the gcut_ cutoffs are estimated in such a way that there is an similar
! number of G-vectors in each shell gcut_(i) < G^2 < gcut_(i+1)
!
DO np = 1, nproc_pool
gcut_(np) = gcutm * np**twothirds/nproc_pool**twothirds
DO np = 1, nproc_bgrp
gcut_(np) = gcutm * np**twothirds/nproc_bgrp**twothirds
END DO
!
! find the number of G-vectors in each shell (defined as above)
! beware: will work only if G-vectors are in order of increasing |G|
!
ngpos=0
DO np = 1, nproc_pool
DO np = 1, nproc_bgrp
sdispls(np) = ngpos
ngloc=0
DO ig=ngpos+1,ngm
@ -513,10 +513,10 @@ CONTAINS
! we need the number and positions of G-vector shells for other processors
!
CALL mpi_alltoall( sendcnt, 1, MPI_INTEGER, recvcnt, 1, MPI_INTEGER, &
intra_pool_comm, ierr)
intra_bgrp_comm, ierr)
!
rdispls(1) = 0
DO np = 2, nproc_pool
DO np = 2, nproc_bgrp
rdispls(np) = rdispls(np-1)+ recvcnt(np-1)
END DO
!
@ -534,7 +534,7 @@ CONTAINS
rdispls(:) = 3*rdispls(:)
CALL mpi_alltoallv ( g , sendcnt, sdispls, MPI_DOUBLE_PRECISION, &
g_, recvcnt, rdispls, MPI_DOUBLE_PRECISION, &
intra_pool_comm, ierr)
intra_bgrp_comm, ierr)
sendcnt(:) = sendcnt(:)/3
recvcnt(:) = recvcnt(:)/3
sdispls(:) = sdispls(:)/3
@ -556,7 +556,7 @@ CONTAINS
! Initialize G-vector shells needed for symmetrization
!
USE constants, ONLY : eps8
USE mp_global, ONLY : nproc_pool
USE mp_global, ONLY : nproc_bgrp
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: ngm_
@ -589,7 +589,7 @@ CONTAINS
! g vectors are not ordered in increasing order. This happens
! in the parallel case.
!
IF (nproc_pool > 1 .AND. ngm_ > 20000) THEN
IF (nproc_bgrp > 1 .AND. ngm_ > 20000) THEN
ALLOCATE ( g2sort_g(ngm_))
g2sort_g(:)=g_(1,:)*g_(1,:)+g_(2,:)*g_(2,:)+g_(3,:)*g_(3,:)
igsort(1) = 0
@ -670,7 +670,7 @@ gloop: DO jg=iig,ngm_
USE gvect, ONLY : ngm, g
#ifdef __MPI
USE parallel_include
USE mp_global, ONLY : nproc_pool, me_pool, intra_pool_comm
USE mp_global, ONLY : intra_bgrp_comm
#endif
!
IMPLICIT NONE
@ -697,7 +697,7 @@ gloop: DO jg=iig,ngm_
DO is=1,nspin
CALL mpi_alltoallv (rhog (1,is) , sendcnt, sdispls, MPI_DOUBLE_COMPLEX,&
rhog_(1,is), recvcnt, rdispls, MPI_DOUBLE_COMPLEX, &
intra_pool_comm, ierr)
intra_bgrp_comm, ierr)
END DO
! remember that G-vectors have 3 components
sendcnt(:) = 3*sendcnt(:)
@ -706,7 +706,7 @@ gloop: DO jg=iig,ngm_
rdispls(:) = 3*rdispls(:)
CALL mpi_alltoallv ( g , sendcnt, sdispls, MPI_DOUBLE_PRECISION, &
g_, recvcnt, rdispls, MPI_DOUBLE_PRECISION, &
intra_pool_comm, ierr)
intra_bgrp_comm, ierr)
!
! Now symmetrize
!
@ -723,7 +723,7 @@ gloop: DO jg=iig,ngm_
DO is = 1, nspin
CALL mpi_alltoallv (rhog_(1,is), recvcnt, rdispls, MPI_DOUBLE_COMPLEX, &
rhog (1,is), sendcnt, sdispls, MPI_DOUBLE_COMPLEX, &
intra_pool_comm, ierr)
intra_bgrp_comm, ierr)
END DO
DEALLOCATE ( rhog_ )
#endif