X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2FMREMD.F;h=e443ec7d01e36b139c72ce07b5069fdfa9719aaf;hb=53959f03046f2df54ab157b0cf6824b34c70bcc6;hp=bb1353ee7ca5e73e2f5316fca0581caba1b58353;hpb=3fa769d5f1ff249764cc4d9780a88eb44176f2da;p=unres.git

diff --git a/source/unres/src_MD/MREMD.F b/source/unres/src_MD/MREMD.F
index bb1353e..e443ec7 100644
--- a/source/unres/src_MD/MREMD.F
+++ b/source/unres/src_MD/MREMD.F
@@ -1,4 +1,3 @@
-#define DEBUG
 #ifdef MPI
       subroutine MREMD
       implicit real*8 (a-h,o-z)
@@ -720,7 +719,8 @@ c Update the time safety limiy
              if (me.eq.king .or. .not. out1file)
      &       write (iout,*) "****** SAFETY increased to",safety," s"
           endif
-          if (ovrtim()) end_of_run=.true.
+          if (ovrtim() .and. me.eq.king) end_of_run=.true.
+          call MPI_Bcast(end_of_run,1,MPI_LOGICAL,king,CG_COMM,IERR)
         endif
         if(synflag.and..not.end_of_run) then
            time02=MPI_WTIME()
@@ -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,