Merge branch 'homology' of mmka.chem.univ.gda.pl:unres into homology

[unres.git] / source / unres / src_MD / MREMD.F

diff --git a/source/unres/src_MD/MREMD.F b/source/unres/src_MD/MREMD.F
index bb1353e..4aad494 100644 (file)
--- a/source/unres/src_MD/MREMD.F
+++ b/source/unres/src_MD/MREMD.F
@@ -1415,10 +1415,17 @@ cd         call flush(iout)
      &           CG_COMM,ierr) 
 cd         write (iout,*) "After scatter"
 cd         call flush(iout)
-         if(usampl.or.hremd.gt.0.or.homol_nset.gt.1)
-     &    call mpi_scatter(iremd_iset,1,mpi_integer,
+         if(usampl.or.hremd.gt.0.or.homol_nset.gt.1) then
+          call mpi_scatter(iremd_iset,1,mpi_integer,
      &           iset,1,mpi_integer,king,
      &           CG_COMM,ierr) 
+c 8/31/2015 Correction by AL: send new iset to slaves
+          if (nfgtasks.gt.1) then
+           call MPI_Bcast(11,1,MPI_INTEGER,king,FG_COMM,IERROR)
+           call MPI_Bcast(iset,1,MPI_INTEGER,king,FG_COMM,IERROR)
+          endif
+
+         endif
 
          time07=MPI_WTIME()
           if (me.eq.king .or. .not. out1file) then
@@ -1999,6 +2006,14 @@ c     &                (d_restart1(j,i+2*nres*il),j=1,3)
 #endif
             enddo
                enddo
+#ifdef DEBUG
+            write (iout,*) "Conformation read",il
+            do i=1,nres
+              write (iout,'(i5,3f10.5,5x,3f10.5)') 
+     &          i,(d_restart1(j,i+2*nres*il),j=1,3),
+     &            (d_restart1(j,nres+i+2*nres*il),j=1,3)
+            enddo
+#endif
               enddo
          endif
          call mpi_scatter(d_restart1,3*2*nres,mpi_real,