a problem with world_comm that was referenced in mp_global in

an obscure way solved.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13638 c92efa57-630b-4861-b058-cf58834340f0

Modules/make.depend

@@ -174,7 +174,6 @@ mp_bands.o : ../UtilXlib/mp.o
 mp_bands.o : ../UtilXlib/parallel_include.o
 mp_diag.o : ../UtilXlib/mp.o
 mp_diag.o : ../UtilXlib/parallel_include.o
-mp_diag.o : mp_world.o
 mp_exx.o : ../UtilXlib/mp.o
 mp_exx.o : ../UtilXlib/parallel_include.o
 mp_exx.o : io_global.o

Modules/mp_diag.f90

@@ -39,15 +39,13 @@ MODULE mp_diag
   !
   INTEGER :: world_cntx = -1  ! BLACS context of all processor 
   INTEGER :: ortho_cntx = -1  ! BLACS context for ortho_comm
-  INTEGER :: world_comm = -1  ! internal copy of the world_comm  (-1 is unset, should be set to MPI_COMM_WORLD)
-  INTEGER :: mpime      =  0  ! the global MPI task index (used in clocks) can be set with a mp_rank call
   !
   LOGICAL :: do_distr_diag_inside_bgrp = .true. ! whether the distributed diagoalization should be performed
                                                 ! at the band group level (bgrp) or at its parent level
 CONTAINS
   !
   !----------------------------------------------------------------------------
-  SUBROUTINE mp_start_diag( ndiag_, parent_comm )
+  SUBROUTINE mp_start_diag( ndiag_, parent_comm, do_distr_diag_inside_bgrp_  )
     !---------------------------------------------------------------------------
     !
     ! ... Ortho/diag/linear algebra group initialization
@@ -57,6 +55,10 @@ CONTAINS
     INTEGER, INTENT(INOUT) :: ndiag_  ! (IN) input number of procs in the diag group, (OUT) actual number
     INTEGER, INTENT(IN) :: parent_comm ! parallel communicator inside which the distributed linear algebra group
                                        ! communicators are created
+    LOGICAL, INTENT(IN) :: do_distr_diag_inside_bgrp_  ! comme son nom l'indique
+    !
+    INTEGER :: world_comm = -1  ! internal copy of the world_comm  (-1 is unset, should be set to MPI_COMM_WORLD)
+    INTEGER :: mpime      =  0  ! the global MPI task index (used in clocks) can be set with a mp_rank call
     !
     INTEGER :: nproc_ortho_try
     INTEGER :: parent_nproc ! nproc of the parent group
@@ -65,6 +67,7 @@ CONTAINS
     INTEGER :: nparent_comm ! mumber of parent communicators
     INTEGER :: ierr = 0
     !
+    write (*,*) 'world_comm ', world_comm , MPI_COMM_WORLD
     world_comm   = MPI_COMM_WORLD        ! set the internal copy of the world_comm to be possibly used in other related routines
     world_nproc  = mp_size( world_comm ) ! the global number of processors in world_comm
     mpime        = mp_rank( world_comm ) ! set the global MPI task index  (used in clocks)
@@ -72,6 +75,9 @@ CONTAINS
     my_parent_id = mpime / parent_nproc  ! set the index of the current parent communicator
     nparent_comm = world_nproc/parent_nproc ! number of paren communicators
 
+    ! save input value inside the module
+    do_distr_diag_inside_bgrp = do_distr_diag_inside_bgrp_ 
+
     !
 #if defined __SCALAPACK
     np_blacs     = mp_size( world_comm )

Modules/mp_global.f90

@@ -17,7 +17,7 @@ MODULE mp_global
   ! ... belonging to each of the various parallelization levels:
   ! ... use the specific modules instead
   !
-  USE mp_world, ONLY: mp_world_start, mp_world_end
+  USE mp_world, ONLY: world_comm, mp_world_start, mp_world_end
   USE mp_images
   USE mp_pools
   USE mp_bands
@@ -63,6 +63,7 @@ CONTAINS
     LOGICAL :: do_diag_in_band
     INTEGER :: my_comm, num_groups, group_id
     INTEGER :: what_band_group_
+    LOGICAL :: do_distr_diag_inside_bgrp
     !
     my_comm = MPI_COMM_WORLD
     IF ( PRESENT(my_world_comm) ) my_comm = my_world_comm
@@ -96,14 +97,26 @@ CONTAINS
     do_diag_in_band = .FALSE.
     IF ( PRESENT(diag_in_band_group) ) do_diag_in_band = diag_in_band_group
     !
-    do_distr_diag_inside_bgrp = (negrp.gt.1) .or. do_diag_in_band
-    if ( do_distr_diag_inside_bgrp )  then
+    IF( negrp.gt.1 ) THEN
+       ! if using exx groups from mp_exx, revert to the old diag method
+       num_groups = npool_*nimage_
+       group_id = my_pool_id + my_image_id * npool_
        my_comm = intra_bgrp_comm
-    else
+    ELSE IF( do_diag_in_band ) THEN
+       ! used to be one diag group per bgrp
+       ! with strict hierarchy: POOL > BAND > DIAG
+       num_groups = npool_* nimage_ * nband_
+       group_id   = my_bgrp_id + (my_pool_id + my_image_id * npool_ ) * nband_
+       my_comm    = intra_bgrp_comm
+    ELSE
+       ! one diag group per pool ( individual k-point level )
+       ! with band group and diag group both being children of POOL comm
+       num_groups = npool_* nimage_ 
+       group_id   = my_pool_id + my_image_id * npool_ 
        my_comm    = intra_pool_comm
-    end if
-
-    CALL mp_start_diag  ( ndiag_, my_comm )
+    END IF
+    do_distr_diag_inside_bgrp = (negrp.gt.1) .or. do_diag_in_band
+    CALL mp_start_diag  ( ndiag_, my_comm, do_distr_diag_inside_bgrp )
     !
     RETURN
     !

clib/make.depend

@@ -1,3 +1,5 @@
+md5.o : 
+md5_from_file.o : 
 memstat.o : ../include/c_defs.h
 ptrace.o : ../include/c_defs.h
 qmmm_aux.o : ../include/c_defs.h

install/makedeps.sh

@@ -58,7 +58,7 @@ for dir in $dirs; do
     DEPEND3="$LEVEL2/include $LEVEL2/FFTXlib $LEVEL2/LAXlib $LEVEL2/UtilXlib"
     case $DIR in 
         Modules )
-             DEPENDS="$DEPEND1" ;;
+             DEPENDS="$DEPEND1 $LEVEL1/UtilXlib" ;;
         upftools )
              DEPENDS="$DEPEND1 $LEVEL1/Modules" ;;
         LR_Modules )