timlim function ovrtim only on master and MPI_Bcast

[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 cf6a411..1951bca 100644 (file)
--- a/source/unres/src_MD/MREMD.F
+++ b/source/unres/src_MD/MREMD.F
@@ -1,3 +1,4 @@
+#define DEBUG
 #ifdef MPI
       subroutine MREMD
       implicit real*8 (a-h,o-z)
@@ -29,7 +30,7 @@
       integer iremd_iset(maxprocs)
       integer*2 i_index
      &            (maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200)
-      double precision remd_ene(0:n_ene+4,maxprocs),t_bath_old
+      double precision remd_ene(0:n_ene+4,maxprocs),t_bath_old,e_tmp
       integer iremd_acc(maxprocs),iremd_tot(maxprocs)
       integer iremd_acc_usa(maxprocs),iremd_tot_usa(maxprocs)
       integer ilen,rstcount
@@ -59,7 +60,7 @@ cdeb      imin_itime_old=0
       endif
       mremd_rst_name=prefix(:ilen(prefix))//"_mremd.rst"
 
-cd      print *,'MREMD',nodes
+cd      print *,'MREMD',nodes,homol_nset
 cd      print *,'mmm',me,remd_mlist,(remd_m(i),i=1,nrep)
 cde      write (iout,*) "Start MREMD: me",me," t_bath",t_bath
 
@@ -290,6 +291,11 @@ cd       print *,'ttt',me,remd_tlist,(remd_t(i),i=1,nrep)
        endif
        if(usampl.or.hremd.gt.0.or.homol_nset.gt.1) then
           iset=i2set(me)
+c broadcast 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
           if (hremd.gt.0) call set_hweights(iset)
           if(me.eq.king.or..not.out1file) 
      &     write(iout,*) me,"iset=",iset,"t_bath=",t_bath
@@ -714,7 +720,8 @@ 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()
@@ -734,25 +741,61 @@ c             write(iout,*) potEcomp(n_ene+1),potEcomp(n_ene+2),iset,nset
                i_set_temp=iset
                iset=iset+1
                if (homol_nset.gt.1) then
-                call e_modeller(potEcomp(n_ene+3))
+c broadcast iset to slaves and reduce energy
+                if (nfgtasks.gt.1) then         
+                 call MPI_Bcast(12,1,MPI_INTEGER,king,FG_COMM,IERROR)
+                 call MPI_Bcast(iset,1,MPI_INTEGER,king,FG_COMM,IERROR)
+                 call e_modeller(e_tmp)
+c                 write(iout,*) "iset+1 before reduce",e_tmp
+                 call MPI_Barrier(FG_COMM,IERR)
+                 call MPI_Reduce(e_tmp,potEcomp(n_ene+3),1,
+     &    MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
+                else
+                 call e_modeller(potEcomp(n_ene+3))
+                endif
 c                write(iout,*) "iset+1",potEcomp(n_ene+3)
                else
                 call EconstrQ
                 potEcomp(n_ene+3)=Uconst
                endif
                iset=i_set_temp
+c broadcast 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
+             else
+              potEcomp(n_ene+3)=0.0
              endif
              if (iset.gt.1) then
                i_set_temp=iset
                iset=iset-1
                if (homol_nset.gt.1) then
-                call e_modeller(potEcomp(n_ene+4))
+c broadcast iset to slaves and reduce energy
+                if (nfgtasks.gt.1) then
+                 call MPI_Bcast(12,1,MPI_INTEGER,king,FG_COMM,IERROR)
+                 call MPI_Bcast(iset,1,MPI_INTEGER,king,FG_COMM,IERROR)
+                 call e_modeller(e_tmp)
+c                 write(iout,*) "iset-1 before reduce",e_tmp
+                 call MPI_Barrier(FG_COMM,IERR)
+                 call MPI_Reduce(e_tmp,potEcomp(n_ene+4),1,
+     &    MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)  
+                else
+                 call e_modeller(potEcomp(n_ene+4))
+                endif
 c                write(iout,*) "iset-1",potEcomp(n_ene+4)
                else
                 call EconstrQ
                 potEcomp(n_ene+4)=Uconst
                endif
                iset=i_set_temp
+c broadcast 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
+             else
+               potEcomp(n_ene+4)=0.0
              endif
            endif
            if(hremd.gt.0) potEcomp(n_ene+2)=iset   
@@ -1373,10 +1416,17 @@ 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
@@ -1957,6 +2007,14 @@ 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,
@@ -2041,7 +2099,11 @@ c     &           CG_COMM,ierr)
               call mpi_bcast(i2set(0),nodes,mpi_integer,king,
      &         CG_COMM,ierr)
               iset=i2set(me)
-
+c broadcast 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