divide now with argument comm. all calls

have been changed



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8692 c92efa57-630b-4861-b058-cf58834340f0

CPV/src/make.depend

@@ -785,7 +785,6 @@ potentials.o : ../../Modules/constants.o
 potentials.o : ../../Modules/control_flags.o
 potentials.o : ../../Modules/fft_base.o
 potentials.o : ../../Modules/fft_interfaces.o
-potentials.o : ../../Modules/io_files.o
 potentials.o : ../../Modules/io_global.o
 potentials.o : ../../Modules/ions_base.o
 potentials.o : ../../Modules/kind.o
@@ -795,7 +794,6 @@ potentials.o : ../../Modules/recvec.o
 potentials.o : ../../Modules/sic.o
 potentials.o : atoms_type.o
 potentials.o : gvecw.o
-potentials.o : mainvar.o
 pres_ai_mod.o : ../../Modules/constants.o
 pres_ai_mod.o : ../../Modules/kind.o
 pres_ai_mod.o : ../../Modules/parameters.o

PHonon/PH/addusdbec.f90

@@ -22,6 +22,9 @@ subroutine addusdbec (ik, wgt, psi, dbecsum)
   USE phus,   ONLY : becp1
   USE qpoint, ONLY : npwq, ikks
   USE control_ph, ONLY : nbnd_occ
+  !
+  USE mp_global, ONLY : intra_pool_comm
+  !
   implicit none
   !
   !   the dummy variables
@@ -68,7 +71,7 @@ subroutine addusdbec (ik, wgt, psi, dbecsum)
   !
   !  Band parallelization: each processor takes care of its slice of bands
   !
-  call divide (nbnd_occ (ikk), startb, lastb)
+  call divide (nbnd_occ (ikk), startb, lastb, intra_pool_comm)
   !
   ijkb0 = 0
   do nt = 1, ntyp

PHonon/PH/addusdbec_nc.f90

@@ -25,7 +25,9 @@ subroutine addusdbec_nc (ik, wgt, psi, dbecsum_nc)
   USE qpoint,  ONLY : npwq, ikks
   USE phus,    ONLY : becp1
   USE control_ph, ONLY : nbnd_occ
-
+  !
+  USE mp_global, ONLY : intra_pool_comm
+  !
   implicit none
   !
   !   the dummy variables
@@ -71,7 +73,7 @@ subroutine addusdbec_nc (ik, wgt, psi, dbecsum_nc)
   !
   !  Band parallelization: each processor takes care of its slice of bands
   !
-  call divide (nbnd_occ (ikk), startb, lastb)
+  call divide (nbnd_occ (ikk), startb, lastb, intra_pool_comm)
   !
   ijkb0 = 0
   do nt = 1, ntyp

PHonon/PH/compute_nldyn.f90

@@ -77,7 +77,7 @@ subroutine compute_nldyn (wdyn, wgg, becq, alpq)
   END IF
 
   dynwrk (:,:) = (0.d0, 0.d0)
-  call divide (nbnd, startb, lastb)
+  call divide (nbnd, startb, lastb, intra_pool_comm)
   do ik = 1, nksq
      ikk = ikks(ik)
      ikq = ikqs(ik)

PHonon/PH/drhodvnl.f90

@@ -69,7 +69,7 @@ subroutine drhodvnl (ik, ikk, nper, nu_i0, wdyn, dbecq, dalpq)
 
   dynwrk (:, :) = (0.d0, 0.d0)
 
-  call divide (nbnd, startb, lastb)
+  call divide (nbnd, startb, lastb, intra_pool_comm)
   !
   !   Here we prepare the two terms
   !

PHonon/PH/incdrhous.f90

@@ -70,7 +70,7 @@ subroutine incdrhous (drhoscf, weight, ik, dbecsum, evcr, wgg, becq, &
   allocate (dpsir( dffts%nnr))
   allocate (ps1  ( nbnd , nbnd))
 
-  call divide (nbnd, startb, lastb)
+  call divide (nbnd, startb, lastb, intra_pool_comm)
   ps1 (:,:) = (0.d0, 0.d0)
   ikk=ikks(ik)
   !

PHonon/PH/incdrhous_nc.f90

@@ -74,7 +74,7 @@ subroutine incdrhous_nc (drhoscf, weight, ik, dbecsum, evcr, wgg, becq, &
   allocate (dpsir(dffts%nnr,npol))
   allocate (ps1 (nbnd, nbnd))
 
-  call divide (nbnd, startb, lastb)
+  call divide (nbnd, startb, lastb, intra_pool_comm)
   ps1 (:,:) = (0.d0, 0.d0)
   ikk = ikks(ik)
   !

PHonon/PH/make.depend

@@ -80,12 +80,14 @@ addnlcc_zstar_eu_us.o : ../../PW/src/scf_mod.o
 addnlcc_zstar_eu_us.o : phcom.o
 addusdbec.o : ../../Modules/ions_base.o
 addusdbec.o : ../../Modules/kind.o
+addusdbec.o : ../../Modules/mp_global.o
 addusdbec.o : ../../Modules/uspp.o
 addusdbec.o : ../../PW/src/becmod.o
 addusdbec.o : ../../PW/src/pwcom.o
 addusdbec.o : phcom.o
 addusdbec_nc.o : ../../Modules/ions_base.o
 addusdbec_nc.o : ../../Modules/kind.o
+addusdbec_nc.o : ../../Modules/mp_global.o
 addusdbec_nc.o : ../../Modules/uspp.o
 addusdbec_nc.o : ../../PW/src/becmod.o
 addusdbec_nc.o : ../../PW/src/noncol.o
@@ -351,7 +353,7 @@ dfile_star.o : ../../Modules/ions_base.o
 dfile_star.o : ../../Modules/kind.o
 dfile_star.o : ../../Modules/mp.o
 dfile_star.o : ../../Modules/mp_global.o
-dfile_star.o : ../../Modules/xml_io_base.o
+dfile_star.o : ../../Modules/wrappers.o
 dfile_star.o : ../../PW/src/noncol.o
 dfile_star.o : ../../PW/src/pwcom.o
 dfile_star.o : ../../PW/src/symm_base.o
@@ -1055,15 +1057,6 @@ punch_plot_e.o : ../../Modules/run_info.o
 punch_plot_e.o : ../../PW/src/noncol.o
 punch_plot_e.o : ../../PW/src/pwcom.o
 punch_plot_e.o : phcom.o
-punch_plot_ph.o : ../../Modules/cell_base.o
-punch_plot_ph.o : ../../Modules/fft_base.o
-punch_plot_ph.o : ../../Modules/io_global.o
-punch_plot_ph.o : ../../Modules/ions_base.o
-punch_plot_ph.o : ../../Modules/kind.o
-punch_plot_ph.o : ../../Modules/recvec.o
-punch_plot_ph.o : ../../Modules/run_info.o
-punch_plot_ph.o : ../../PW/src/pwcom.o
-punch_plot_ph.o : phcom.o
 q2qstar_ph.o : ../../Modules/kind.o
 q2qstar_ph.o : io_dyn_mat.o
 q2qstar_ph.o : phcom.o

PHonon/PH/solve_linter.f90

@@ -571,7 +571,7 @@ IMPLICIT NONE
 INTEGER :: in1, in2, flag, ndim, startb, lastb
 COMPLEX(DP) :: mix(in1+in2), dvscfout(in1), dbecsum(in2)
 
-CALL divide (in2, startb, lastb)
+CALL divide (in2, startb, lastb, intra_pool_comm)
 ndim=lastb-startb+1
 
 IF (flag==-1) THEN

PW/src/divide.f90

@@ -7,38 +7,49 @@
 !
 !
 !-----------------------------------------------------------------------
-subroutine divide (ntodiv, startn, lastn)
+subroutine divide (ntodiv, startn, lastn, comm)
   !-----------------------------------------------------------------------
   ! Divide the bands among processors in the phonon code
   !
-  USE mp_global, ONLY : me_bgrp, nproc_bgrp
+  USE mp, ONLY : mp_size, mp_rank
   !
 #ifdef __MPI
   !
   implicit none
-
+  !
+  integer :: comm
+  !
   integer :: ntodiv, startn, lastn
   ! input: the number to divide
   ! output: the first band of this processor
   ! output: the last band of this processor
-
+  !
+  integer :: me_comm, nproc_comm
+  !
   integer :: nb, resto, idx, ip
   ! number of bands per processor
   ! one additional band if me_pool+1 <= resto
   ! counter on bands
   ! counter on processors
-  nb = ntodiv / nproc_bgrp
+  !
-  resto = ntodiv - nb * nproc_bgrp
+  nproc_comm = mp_size(comm)
+  me_comm = mp_rank(comm)
+  !
+  write(0,*) "nproc_comm: ", nproc_comm
+   write(0,*) "me_comm: ", me_comm
+  !
+  nb = ntodiv / nproc_comm
+  resto = ntodiv - nb * nproc_comm
   idx = 0
-  do ip = 1, nproc_bgrp
+  do ip = 1, nproc_comm
      if (ip.le.resto) then
-        if (me_bgrp+1.eq.ip) then
+        if (me_comm+1.eq.ip) then
            startn = idx + 1
            lastn = startn + nb
         endif
         idx = idx + nb + 1
      else
-        if (me_bgrp+1.eq.ip) then
+        if (me_comm+1.eq.ip) then
            startn = idx + 1
            lastn = startn + nb - 1
         endif

PW/src/init_at_1.f90

@@ -41,7 +41,7 @@ subroutine init_at_1()
   pref = fpi/sqrt(omega)
   ! needed to normalize atomic wfcs (not a bad idea in general and 
   ! necessary to compute correctly lda+U projections)
-  call divide (nqx, startq, lastq)
+  call divide (nqx, startq, lastq, intra_bgrp_comm)
   tab_at(:,:,:) = 0.d0
   do nt = 1, ntyp
      do nb = 1, upf(nt)%nwfc

PW/src/init_us_1.f90

@@ -238,7 +238,7 @@ subroutine init_us_1
   !   here for the US types we compute the Fourier transform of the
   !   Q functions.
   !   
-  call divide (nqxq, startq, lastq)
+  call divide (nqxq, startq, lastq, intra_bgrp_comm)
   !
   do nt = 1, ntyp
      if ( upf(nt)%tvanp ) then
@@ -374,7 +374,7 @@ subroutine init_us_1
   !     fill the interpolation table tab
   !
   pref = fpi / sqrt (omega)
-  call divide (nqx, startq, lastq)
+  call divide (nqx, startq, lastq, intra_bgrp_comm)
   tab (:,:,:) = 0.d0
   do nt = 1, ntyp
      do nb = 1, upf(nt)%nbeta

PW/src/make.depend

@@ -311,7 +311,7 @@ data_structure.o : ../../Modules/stick_set.o
 data_structure.o : pwcom.o
 deriv_drhoc.o : ../../Modules/constants.o
 deriv_drhoc.o : ../../Modules/kind.o
-divide.o : ../../Modules/mp_global.o
+divide.o : ../../Modules/mp.o
 divide_class.o : ../../Modules/kind.o
 divide_class_so.o : ../../Modules/constants.o
 divide_class_so.o : ../../Modules/io_global.o
@@ -506,7 +506,6 @@ forces.o : ../../Modules/io_global.o
 forces.o : ../../Modules/ions_base.o
 forces.o : ../../Modules/kind.o
 forces.o : ../../Modules/mm_dispersion.o
-forces.o : ../../Modules/mp_global.o
 forces.o : ../../Modules/recvec.o
 forces.o : ../../Modules/uspp.o
 forces.o : bp_mod.o
@@ -1304,6 +1303,8 @@ s_1psi.o : realus.o
 s_psi.o : ../../Modules/control_flags.o
 s_psi.o : ../../Modules/ions_base.o
 s_psi.o : ../../Modules/kind.o
+s_psi.o : ../../Modules/mp.o
+s_psi.o : ../../Modules/mp_global.o
 s_psi.o : ../../Modules/uspp.o
 s_psi.o : becmod.o
 s_psi.o : noncol.o

PWCOND/src/local.f90

@@ -20,6 +20,9 @@ SUBROUTINE local
   USE noncollin_module, ONLY : npol
   USE io_files
   USE cond
+  !
+  USE mp_global, ONLY : intra_pool_comm
+  !
 
   IMPLICIT NONE
 
@@ -86,14 +89,14 @@ SUBROUTINE local
 !
   nrzps = 0
   nrzpr = 0
-  call divide(nrzl, kin, kfin)
+  call divide(nrzl, kin, kfin, intra_pool_comm)
   nrzpl = kfin - kin + 1
   if(ikind.gt.0) then
-    call divide(nrzs, kin, kfin)
+    call divide(nrzs, kin, kfin, intra_pool_comm)
     nrzps = kfin - kin + 1
   endif
   if(ikind.gt.1) then
-    call divide(nrzr, kin, kfin)
+    call divide(nrzr, kin, kfin, intra_pool_comm)
     nrzpr = kfin - kin + 1
   endif
 
@@ -163,7 +166,9 @@ subroutine local_1 (edummy, nrz, vppot, n2d, psibase)
   USE io_global, ONLY : ionode, ionode_id
   USE parallel_include
   use cond, only : nrx, nry, ngper, gper, ewind, epsproj
-
+  !
+  USE mp_global, ONLY : intra_pool_comm
+  !
   IMPLICIT NONE
 
   INTEGER :: nrz, n2d
@@ -296,6 +301,9 @@ subroutine local_2(nrz, nrzp, vppot, psiper, zkr)
   USE mp,         ONLY : mp_barrier
   USE noncollin_module, ONLY : npol
   use cond, only : nrx, nry, ngper, n2d, gper, newbg
+  !
+  USE mp_global, ONLY : intra_pool_comm
+  !
 
   IMPLICIT NONE
 
@@ -330,7 +338,7 @@ subroutine local_2(nrz, nrzp, vppot, psiper, zkr)
     enddo
   enddo
 
-  call divide(nrz, kin, kfin)
+  call divide(nrz, kin, kfin, intra_pool_comm)
 
 ! for reduced basis set H'_{ab}=e*^i_aH_{ij}e^j_b
   do k = kin, kfin

XSpectra/src/init_gipaw_1.f90

@@ -282,7 +282,7 @@ subroutine init_gipaw_1
   !     fill the interpolation table tab
   !
   pref = fpi / sqrt ( omega )
-  call divide ( nqx, startq, lastq )
+  call divide ( nqx, startq, lastq, intra_pool_comm )
   do nt = 1, ntyp
      paw_recon(nt)%paw_tab (:,:) = 0.0_dp