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- communicator of the g-vec group passed as argument 

(it was intra_pool_comm)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7424 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
ccavazzoni 2011-01-19 22:13:34 +00:00
parent 282da35be1
commit 74d77d5f18
2 changed files with 26 additions and 26 deletions
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43
Modules/stick_base.f90
View File

@ -29,10 +29,9 @@
CONTAINS
!=----------------------------------------------------------------------=
SUBROUTINE sticks_maps( tk, ub, lb, b1, b2, b3, gcut, gcutw, gcuts, st, stw, sts )
SUBROUTINE sticks_maps( tk, ub, lb, b1, b2, b3, gcut, gcutw, gcuts, st, stw, sts, me, nproc, comm )
USE mp, ONLY: mp_sum
USE mp_global, ONLY: me_pool, nproc_pool, intra_pool_comm
LOGICAL, INTENT(in) :: tk ! if true use the full space grid
INTEGER, INTENT(in) :: ub(:) ! upper bounds for i-th grid dimension
@ -44,6 +43,9 @@
INTEGER, INTENT(out) :: st( lb(1): ub(1), lb(2):ub(2) ) ! stick map for potential
INTEGER, INTENT(out) :: stw(lb(1): ub(1), lb(2):ub(2) ) ! stick map for wave functions
INTEGER, INTENT(out) :: sts(lb(1): ub(1), lb(2):ub(2) ) ! stick map for smooth mesh
INTEGER, INTENT(in) :: me ! my proc id (starting from 0)
INTEGER, INTENT(in) :: nproc ! number of proc in the g-vec group
INTEGER, INTENT(in) :: comm ! communicator of the g-vec group
INTEGER :: i, j, k, kip
REAL(DP) :: gsq
@ -64,7 +66,7 @@
IF( .not. tk ) THEN
kip = 0 + abs(lb(3)) + 1
IF( mod( kip, nproc_pool ) == me_pool ) THEN
IF( mod( kip, nproc ) == me ) THEN
st (0,0) = st (0,0) + 1
stw(0,0) = stw(0,0) + 1
sts(0,0) = sts(0,0) + 1
@ -74,7 +76,7 @@
DO j= 0, 0
DO k= 1, ub(3)
kip = k + abs(lb(3)) + 1
IF( mod( kip, nproc_pool ) == me_pool ) THEN
IF( mod( kip, nproc ) == me ) THEN
gsq= (dble(i)*b1(1)+dble(j)*b2(1)+dble(k)*b3(1) )**2
gsq=gsq+(dble(i)*b1(2)+dble(j)*b2(2)+dble(k)*b3(2) )**2
gsq=gsq+(dble(i)*b1(3)+dble(j)*b2(3)+dble(k)*b3(3) )**2
@ -96,7 +98,7 @@
DO j = 1, ub(2)
DO k = lb(3), ub(3)
kip = k + abs(lb(3)) + 1
IF( mod( kip, nproc_pool) == me_pool ) THEN
IF( mod( kip, nproc) == me ) THEN
gsq= (dble(i)*b1(1)+dble(j)*b2(1)+dble(k)*b3(1) )**2
gsq=gsq+(dble(i)*b1(2)+dble(j)*b2(2)+dble(k)*b3(2) )**2
gsq=gsq+(dble(i)*b1(3)+dble(j)*b2(3)+dble(k)*b3(3) )**2
@ -118,7 +120,7 @@
DO j = lb(2), ub(2)
DO k = lb(3), ub(3)
kip = k + abs(lb(3)) + 1
IF( mod( kip, nproc_pool) == me_pool ) THEN
IF( mod( kip, nproc) == me ) THEN
gsq= (dble(i)*b1(1)+dble(j)*b2(1)+dble(k)*b3(1) )**2
gsq=gsq+(dble(i)*b1(2)+dble(j)*b2(2)+dble(k)*b3(2) )**2
gsq=gsq+(dble(i)*b1(3)+dble(j)*b2(3)+dble(k)*b3(3) )**2
@ -142,7 +144,7 @@
DO j= lb(2), ub(2)
DO k= lb(3), ub(3)
kip = k + abs(lb(3)) + 1
IF( mod( kip, nproc_pool ) == me_pool ) THEN
IF( mod( kip, nproc ) == me ) THEN
gsq= (dble(i)*b1(1)+dble(j)*b2(1)+dble(k)*b3(1) )**2
gsq=gsq+(dble(i)*b1(2)+dble(j)*b2(2)+dble(k)*b3(2) )**2
gsq=gsq+(dble(i)*b1(3)+dble(j)*b2(3)+dble(k)*b3(3) )**2
@ -162,9 +164,9 @@
ENDIF
CALL mp_sum(st ,intra_pool_comm )
CALL mp_sum(stw ,intra_pool_comm )
CALL mp_sum(sts ,intra_pool_comm )
CALL mp_sum(st , comm )
CALL mp_sum(stw , comm )
CALL mp_sum(sts , comm )
#if defined __STICKS_DEBUG
! Test sticks
@ -254,19 +256,18 @@
!=----------------------------------------------------------------------=
SUBROUTINE sticks_sort( ngc, ngcw, ngcs, nct, idx )
SUBROUTINE sticks_sort( ngc, ngcw, ngcs, nct, idx, nproc )
! ... This subroutine sorts the sticks indexes, according to
! ... the length and type of the sticks, wave functions sticks
! ... first, then smooth mesh sticks, and finally potential
! ... sticks
USE mp_global, ONLY: nproc_pool
! lengths of sticks, ngc for potential mesh, ngcw for wave functions mesh
! and ngcs for smooth mesh
INTEGER, INTENT(in) :: ngc(:), ngcw(:), ngcs(:)
INTEGER, INTENT(in) :: nproc ! number of proc in the g-vec group
! nct, total number of sticks
@ -283,7 +284,7 @@
nr3x = maxval( ngc(1:nct) ) + 1
dn3 = REAL( nr3x )
IF( nproc_pool > 1 ) THEN
IF( nproc > 1 ) THEN
ALLOCATE( aux( nct ) )
DO mc = 1, nct
aux(mc) = ngcw(mc)
@ -393,9 +394,7 @@
!=----------------------------------------------------------------------=
SUBROUTINE sticks_dist( tk, ub, lb, idx, in1, in2, ngc, ngcw, ngcs, nct, &
ncp, ncpw, ncps, ngp, ngpw, ngps, stown, stownw, stowns )
USE mp_global, ONLY: nproc_pool
ncp, ncpw, ncps, ngp, ngpw, ngps, stown, stownw, stowns, nproc )
LOGICAL, INTENT(in) :: tk
@ -409,6 +408,7 @@
INTEGER, INTENT(in) :: nct
INTEGER, INTENT(out) :: ncp(:), ncpw(:), ncps(:)
INTEGER, INTENT(out) :: ngp(:), ngpw(:), ngps(:)
INTEGER, INTENT(in) :: nproc ! number of proc in the g-vec group
INTEGER :: mc, i1, i2, i, j, jj
@ -441,7 +441,7 @@
! this is an active sticks: find which processor has currently
! the smallest number of plane waves
!
DO j = 1, nproc_pool
DO j = 1, nproc
IF ( ngpw(j) < ngpw(jj) ) THEN
jj = j
ELSEIF ( ( ngpw(j) == ngpw(jj) ) .and. ( ncpw(j) < ncpw(jj) ) ) THEN
@ -454,7 +454,7 @@
! this is an inactive sticks: find which processor has currently
! the smallest number of G-vectors
!
DO j = 1, nproc_pool
DO j = 1, nproc
IF ( ngp(j) < ngp(jj) ) jj = j
ENDDO
@ -492,9 +492,7 @@
!=----------------------------------------------------------------------=
SUBROUTINE sticks_pairup( tk, ub, lb, idx, in1, in2, ngc, ngcw, ngcs, nct, &
ncp, ncpw, ncps, ngp, ngpw, ngps, stown, stownw, stowns )
USE mp_global, ONLY: nproc_pool
ncp, ncpw, ncps, ngp, ngpw, ngps, stown, stownw, stowns, nproc )
LOGICAL, INTENT(in) :: tk
@ -508,6 +506,7 @@
INTEGER, INTENT(in) :: nct
INTEGER, INTENT(out) :: ncp(:), ncpw(:), ncps(:)
INTEGER, INTENT(out) :: ngp(:), ngpw(:), ngps(:)
INTEGER, INTENT(in) :: nproc ! number of proc in the g-vec group
INTEGER :: mc, i1, i2, i, jj

9
Modules/stick_set.f90
View File

@ -133,7 +133,8 @@
! ... Fill in the stick maps, for given g-space base and cut-off
CALL sticks_maps( tk, ub, lb, bg(:,1), bg(:,2), bg(:,3), &
gcut, gkcut, gcuts, st, stw, sts )
gcut, gkcut, gcuts, st, stw, sts, me_pool, &
nproc_pool, intra_pool_comm )
! ... Now count the number of stick nst and nstw
@ -170,7 +171,7 @@
ALLOCATE( idx( nst ) )
CALL sticks_sort( ist(:,4), ist(:,3), ist(:,5), nst, idx )
CALL sticks_sort( ist(:,4), ist(:,3), ist(:,5), nst, idx, nproc_pool )
! ... Set as first stick the stick containing the G=0
!
@ -182,14 +183,14 @@
! idx( iss ) = itmp
CALL sticks_dist( tk, ub, lb, idx, ist(:,1), ist(:,2), ist(:,4), ist(:,3), ist(:,5), &
nst, nstp, nstpw, nstps, sstp, sstpw, sstps, st, stw, sts )
nst, nstp, nstpw, nstps, sstp, sstpw, sstps, st, stw, sts, nproc_pool )
ngw = sstpw( me_pool + 1 )
ngm = sstp( me_pool + 1 )
ngs = sstps( me_pool + 1 )
CALL sticks_pairup( tk, ub, lb, idx, ist(:,1), ist(:,2), ist(:,4), ist(:,3), ist(:,5), &
nst, nstp, nstpw, nstps, sstp, sstpw, sstps, st, stw, sts )
nst, nstp, nstpw, nstps, sstp, sstpw, sstps, st, stw, sts, nproc_pool )
! ... Allocate and Set fft data layout descriptors