X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2FMREMD.F;h=c440bb76d07d4e9fbacb342e102e596202ccba07;hb=34d3ad3987785642be58fb2f26557d3314215577;hp=9ddb9e9aa679f2c1c05e20a68cd438087d0aacf1;hpb=a3ef63eda7d771657cc2df1d275e0a03a5cc1966;p=unres.git

diff --git a/source/unres/src_MD/MREMD.F b/source/unres/src_MD/MREMD.F
index 9ddb9e9..c440bb7 100644
--- a/source/unres/src_MD/MREMD.F
+++ b/source/unres/src_MD/MREMD.F
@@ -782,6 +782,7 @@ ctime            call flush(iout)
                remd_t_bath(i)=remd_ene(n_ene+1,i)
                iremd_iset(i)=remd_ene(n_ene+2,i)
             enddo
+#ifdef DEBUG
             if(lmuca) then
 co             write(iout,*) 'REMD exchange temp,ene,elow,ehigh'
              do i=1,nodes
@@ -795,20 +796,27 @@ co             write(iout,*) 'REMD exchange temp,ene,elow,ehigh'
                 write(iout,'(6f12.5)') (remd_ene(j,i),j=1,n_ene)
               enddo
             endif
+#endif
 c-------------------------------------           
            IF(.not.usampl.and.hremd.eq.0) THEN
+#ifdef DEBUG
             write (iout,*) "Enter exchnge, remd_m",remd_m(1),
      &        " nodes",nodes
 ctime            call flush(iout)
             write (iout,*) "remd_m(1)",remd_m(1)
+#endif
             do irr=1,remd_m(1)
                i=ifirst(iran_num(1,remd_m(1)))
+#ifdef DEBUG
              write (iout,*) "i",i
+#endif
 ctime             call flush(iout)
 
              do ii=1,nodes-1
 
+#ifdef DEBUG
               write (iout,*) "i",i," nupa(0,i)",int(nupa(0,i))
+#endif
              if(i.gt.0.and.nupa(0,i).gt.0) then
               iex=i
 c              if (i.eq.1 .and. int(nupa(0,i)).eq.1) then
@@ -1696,8 +1704,13 @@ ctime        call flush(iout)
           call xdrffloat_(ixdrf, real(t_restart1(4,il)), iret)
           call xdrfint_(ixdrf, nss, iret) 
           do j=1,nss
-           call xdrfint_(ixdrf, ihpb(j), iret)
-           call xdrfint_(ixdrf, jhpb(j), iret)
+           if (dyn_ss) then
+            call xdrfint_(ixdrf, idssb(j)+nres, iret)
+            call xdrfint_(ixdrf, jdssb(j)+nres, iret)
+           else
+            call xdrfint_(ixdrf, ihpb(j), iret)
+            call xdrfint_(ixdrf, jhpb(j), iret)
+           endif
           enddo
           call xdrfint_(ixdrf, nfrag+npair+3*nfrag_back, iret)
           call xdrfint_(ixdrf, iset_restart1(il), iret)
@@ -1734,8 +1747,13 @@ ctime        call flush(iout)
           call xdrffloat(ixdrf, real(t_restart1(4,il)), iret)
           call xdrfint(ixdrf, nss, iret) 
           do j=1,nss
-           call xdrfint(ixdrf, ihpb(j), iret)
-           call xdrfint(ixdrf, jhpb(j), iret)
+           if (dyn_ss) then
+            call xdrfint(ixdrf, idssb(j)+nres, iret)
+            call xdrfint(ixdrf, jdssb(j)+nres, iret)
+           else
+            call xdrfint(ixdrf, ihpb(j), iret)
+            call xdrfint(ixdrf, jhpb(j), iret)
+           endif
           enddo
           call xdrfint(ixdrf, nfrag+npair+3*nfrag_back, iret)
           call xdrfint(ixdrf, iset_restart1(il), iret)
@@ -1978,9 +1996,14 @@ c     &                (d_restart1(j,i+2*nres*il),j=1,3)
               enddo
              endif
 #endif
-              call mpi_scatter(i2set,1,mpi_integer,
-     &           iset,1,mpi_integer,king,
-     &           CG_COMM,ierr) 
+Corrected AL 8/19/2014: each processor needs whole iset array not only its
+c own element
+c              call mpi_scatter(i2set,1,mpi_integer,
+c     &           iset,1,mpi_integer,king,
+c     &           CG_COMM,ierr)
+              call mpi_bcast(i2set(0),nodes,mpi_integer,king,
+     &         CG_COMM,ierr)
+              iset=i2set(me)
 
            endif