X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2FMREMD.F;h=0e4045f9200165fb53b3f3aa00c7d4fb874cd8a7;hb=5e2358117d5efe154a9c192de01e50c1f84f6a43;hp=2d184b62e862c634cb66edf43e7d1f9d1a71af8a;hpb=478a9d9a1c99eb3f4bc4ca676ff3162bdd01d633;p=unres.git

diff --git a/source/unres/src_MD/MREMD.F b/source/unres/src_MD/MREMD.F
index 2d184b6..0e4045f 100644
--- a/source/unres/src_MD/MREMD.F
+++ b/source/unres/src_MD/MREMD.F
@@ -479,6 +479,10 @@ c Variable time step algorithm.
           stop
 #endif
         endif
+        if(hmc.gt.0 .and. mod(itime,hmc).eq.0) then
+          call statout(itime)
+          call hmc_test(itime)
+        endif
         if(ntwe.ne.0) then
           if (mod(itime,ntwe).eq.0) call statout(itime)
         endif
@@ -778,6 +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
@@ -791,20 +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
@@ -1403,6 +1415,8 @@ cd end
      & 'MD steps:',t_MD
        write (iout,'(/28(1h=),a25,27(1h=))') 
      & '  End of MD calculation  '
+       if(hmc.gt.0) write (iout,*) 'HMC acceptance ratio',
+     &         n_timestep*1.0d0/hmc/hmc_acc
       endif
       return
       end
@@ -1814,6 +1828,7 @@ ctime        call flush(iout)
       integer*2 i_index
      &            (maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200)
       common /przechowalnia/ d_restart1
+      integer i2set_(0:maxprocs)
       write (*,*) "Processor",me," called read1restart"
 
          if(me.eq.king)then
@@ -1972,13 +1987,16 @@ 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) 
-
+c 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
 
-
         if(me.eq.king) close(irest2)
         return
         end