Yet another problem with phonon + pools + lsda + wf_collect solved (maybe).

The solution is not especially satisfactory but it seems to work.

Calls to "check_stop_now" removed from c_bands. They are likely to
interfere with neb in a scf calculation; with phonons in a nscf calculation;
it is very unlikely that they will be useful in a band structure calculation.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3795 c92efa57-630b-4861-b058-cf58834340f0

PW/c_bands.f90

@@ -24,16 +24,12 @@ SUBROUTINE c_bands( iter, ik_, dr2 )
   USE uspp,                 ONLY : vkb, nkb
   USE gvect,                ONLY : g, nrxx, nr1, nr2, nr3  
   USE wvfct,                ONLY : et, nbnd, npwx, igk, npw, current_k
-  USE control_flags,        ONLY : ethr, lbands, isolve, reduce_io
+  USE control_flags,        ONLY : ethr, isolve, reduce_io
   USE ldaU,                 ONLY : lda_plus_u, swfcatom
   USE lsda_mod,             ONLY : current_spin, lsda, isk
   USE noncollin_module,     ONLY : noncolin, npol
   USE wavefunctions_module, ONLY : evc
   USE bp,                   ONLY : lelfield
-#ifdef __PARA
-  USE mp_global,            ONLY : npool, kunit
-#endif
-  USE check_stop,           ONLY : check_stop_now
   !
   IMPLICIT NONE
   !
@@ -136,23 +132,6 @@ SUBROUTINE c_bands( iter, ik_, dr2 )
      !
      CALL save_in_cbands( iter, ik, dr2 )
      !
-     ! IF ( lbands) THEN
-#ifdef __PARA
-        ! ... beware: with pools, if the number of k-points on different 
-        ! ... pools differs, make sure that all processors are still in
-        ! ... the loop on k-points before checking for stop condition
-        !
-        ! ... FIXME: stopping here will make trouble in phonon
-        !
-        !!!nkdum  = kunit * ( nkstot / kunit / npool )
-        !!!IF (ik .le. nkdum) THEN
-        !!!   IF (check_stop_now())  call stop_run(.FALSE.)
-        !!!ENDIF
-#else
-        !!!IF ( check_stop_now() )  call stop_run(.FALSE.)
-#endif
-     !ENDIF
-     !
   END DO k_loop
   !
   ik_ = 0
@@ -591,12 +570,11 @@ SUBROUTINE c_bands_nscf( ik_ )
   USE uspp,                 ONLY : vkb, nkb
   USE gvect,                ONLY : g, nrxx, nr1, nr2, nr3  
   USE wvfct,                ONLY : et, nbnd, npwx, igk, npw, current_k
-  USE control_flags,        ONLY : ethr, lbands, isolve
+  USE control_flags,        ONLY : ethr, isolve
   USE ldaU,                 ONLY : lda_plus_u, swfcatom
   USE lsda_mod,             ONLY : current_spin, lsda, isk
   USE noncollin_module,     ONLY : noncolin, npol
   USE wavefunctions_module, ONLY : evc
-  USE check_stop,           ONLY : check_stop_now
   !
   IMPLICIT NONE
   !
@@ -700,10 +678,6 @@ SUBROUTINE c_bands_nscf( ik_ )
      !
      CALL save_in_cbands( iter, ik, dr2 )
      !
-     ! ... FIXME: this call is a source of trouble with phonons
-     !
-     !!! IF ( check_stop_now() )  call stop_run(.FALSE.)
-     !
   END DO k_loop
   !
   CALL poolreduce( 1, avg_iter )

PW/pw_restart.f90

@@ -147,12 +147,20 @@ MODULE pw_restart
       !
       ! ... create the k-points subdirectories
       !
+      IF ( nspin == 2 ) THEN
+         num_k_points = nkstot / 2
+      ELSE
+         num_k_points = nkstot
+      END IF
+      !
       IF (lkpoint_dir) THEN
-         DO i = 1, nkstot
+         !
+         DO i = 1, num_k_points
             !
             CALL create_directory( kpoint_dir( dirname, i ) )
             !
          END DO
+         !
       END IF
       !
       IF ( nkstot > 0 ) THEN
@@ -358,10 +366,6 @@ MODULE pw_restart
                          NELUP = nbnd, NELDW = nbnd, F_INP = f_inp )
       END IF
       !
-      num_k_points = nkstot
-      !
-      IF ( nspin == 2 ) num_k_points = nkstot / 2
-      !
       IF ( ionode ) THEN
          !
 !-------------------------------------------------------------------------------
@@ -584,6 +588,8 @@ MODULE pw_restart
             ! ... wavefunctions
             !
             IF ( nspin == 2 ) THEN
+               !
+               ! ... beware: with pools, this is correct only on ionode
                !
                ispin = isk(ik)
                !
@@ -2497,7 +2503,10 @@ MODULE pw_restart
          IF ( nspin == 2 ) THEN
             !
             ispin = 1 
-            isk(ik) = 1
+            !
+            ! ... no need to read isk here: they are read from band structure
+            ! ... and correctly distributed across pools in read_file
+            !!! isk(ik) = 1
             !
             IF ( ionode ) THEN
                !
@@ -2518,7 +2527,9 @@ MODULE pw_restart
             !
             ispin = 2
             ik_eff = ik + num_k_points
-            isk(ik_eff) = 2
+            !
+            ! ... no need to read isk here (see above why)
+            !isk(ik_eff) = 2
             !
             IF ( ionode ) THEN
                !
@@ -2539,7 +2550,8 @@ MODULE pw_restart
             !
          ELSE
             !
-            isk(ik) = 1
+            ! ... no need to read isk here (see above why)
+            !isk(ik) = 1
             !
             IF ( noncolin ) THEN
                !