X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M-newcorr%2Fmc.F;fp=source%2Funres%2Fsrc_MD-M-newcorr%2Fmc.F;h=ec5b87b59585af05f386c14f46efdd61cfdaeabb;hb=d101c97dea752458d76055fdbae49c26fff03c1f;hp=0000000000000000000000000000000000000000;hpb=325eda160c9ad2982501e091ca40606a29043712;p=unres.git

diff --git a/source/unres/src_MD-M-newcorr/mc.F b/source/unres/src_MD-M-newcorr/mc.F
new file mode 100644
index 0000000..ec5b87b
--- /dev/null
+++ b/source/unres/src_MD-M-newcorr/mc.F
@@ -0,0 +1,819 @@
+      subroutine monte_carlo
+C Does Boltzmann and entropic sampling without energy minimization
+      implicit real*8 (a-h,o-z)
+      include 'DIMENSIONS'
+      include 'COMMON.IOUNITS'
+#ifdef MPL
+      include 'COMMON.INFO'
+#endif
+      include 'COMMON.GEO'
+      include 'COMMON.CHAIN'
+      include 'COMMON.MCM'
+      include 'COMMON.MCE'
+      include 'COMMON.CONTACTS'
+      include 'COMMON.CONTROL'
+      include 'COMMON.VAR'
+      include 'COMMON.INTERACT'
+      include 'COMMON.THREAD'
+      include 'COMMON.NAMES'
+      logical accepted,not_done,over,ovrtim,error,lprint
+      integer MoveType,nbond,nbins
+      integer conf_comp
+      double precision RandOrPert
+      double precision varia(maxvar),elowest,elowest1,
+     &                 ehighest,ehighest1,eold
+      double precision przes(3),obr(3,3)
+      double precision varold(maxvar)
+      logical non_conv
+      integer moves1(-1:MaxMoveType+1,0:MaxProcs-1),
+     &        moves_acc1(-1:MaxMoveType+1,0:MaxProcs-1)
+#ifdef MPL
+      double precision etot_temp,etot_all(0:MaxProcs)
+      external d_vadd,d_vmin,d_vmax
+      double precision entropy1(-max_ene:max_ene),
+     &                 nhist1(-max_ene:max_ene)
+      integer nbond_move1(maxres*(MaxProcs+1)),
+     &   nbond_acc1(maxres*(MaxProcs+1)),itemp(2)
+#endif
+      double precision var_lowest(maxvar)
+      double precision energia(0:n_ene),energia_ave(0:n_ene)
+C
+      write(iout,'(a,i8,2x,a,f10.5)')
+     & 'pool_read_freq=',pool_read_freq,' pool_fraction=',pool_fraction
+      open (istat,file=statname)
+      WhatsUp=0
+      indminn=-max_ene
+      indmaxx=max_ene
+      facee=1.0D0/(maxacc*delte)
+C Number of bins in energy histogram
+      nbins=e_up/delte-1
+      write (iout,*) 'NBINS=',nbins
+      conste=dlog(facee)
+C Read entropy from previous simulations. 
+      if (ent_read) then
+        read (ientin,*) indminn,indmaxx,emin,emax 
+        print *,'indminn=',indminn,' indmaxx=',indmaxx,' emin=',emin,
+     &          ' emax=',emax
+        do i=-max_ene,max_ene
+          entropy(i)=0.0D0
+        enddo
+        read (ientin,*) (ijunk,ejunk,entropy(i),i=indminn,indmaxx)
+        indmin=indminn
+        indmax=indmaxx
+        write (iout,*) 'indminn=',indminn,' indmaxx=',indmaxx,
+     &                 ' emin=',emin,' emax=',emax
+        write (iout,'(/a)') 'Initial entropy'
+        do i=indminn,indmaxx
+          write (iout,'(i5,2f10.5)') i,emin+i*delte,entropy(i)
+        enddo
+      endif ! ent_read
+C Read the pool of conformations
+      call read_pool
+      elowest=1.0D+10
+      ehighest=-1.0D+10
+C----------------------------------------------------------------------------
+C Entropy-sampling simulations with continually updated entropy;
+C set NSWEEP=1 for Boltzmann sampling.
+C Loop thru simulations
+C----------------------------------------------------------------------------
+      DO ISWEEP=1,NSWEEP
+C
+C Initialize the IFINISH array.
+C
+#ifdef MPL
+        do i=1,nctasks
+          ifinish(i)=0
+        enddo
+#endif
+c---------------------------------------------------------------------------
+C Initialize counters.
+c---------------------------------------------------------------------------
+C Total number of generated confs.
+        ngen=0
+C Total number of moves. In general this won't be equal to the number of
+C attempted moves, because we may want to reject some "bad" confs just by
+C overlap check.
+        nmove=0
+C Total number of shift (nbond_move(1)), spike, crankshaft, three-bond,...
+C motions.
+        do i=1,nres
+          nbond_move(i)=0
+          nbond_acc(i)=0
+        enddo
+C Initialize total and accepted number of moves of various kind.
+        do i=-1,MaxMoveType
+          moves(i)=0
+          moves_acc(i)=0
+        enddo
+C Total number of energy evaluations.
+        neneval=0
+        nfun=0
+C----------------------------------------------------------------------------
+C Take a conformation from the pool
+C----------------------------------------------------------------------------
+      rewind(istat)
+      write (iout,*) 'emin=',emin,' emax=',emax
+      if (npool.gt.0) then
+        ii=iran_num(1,npool)
+        do i=1,nvar
+          varia(i)=xpool(i,ii)
+        enddo
+        write (iout,*) 'Took conformation',ii,' from the pool energy=',
+     &               epool(ii)
+        call var_to_geom(nvar,varia)
+C Print internal coordinates of the initial conformation
+        call intout
+      else if (isweep.gt.1) then
+        if (eold.lt.emax) then
+        do i=1,nvar
+          varia(i)=varold(i)
+        enddo
+        else
+        do i=1,nvar
+          varia(i)=var_lowest(i)
+        enddo
+        endif
+        call var_to_geom(nvar,varia)
+      endif
+C----------------------------------------------------------------------------
+C Compute and print initial energies.
+C----------------------------------------------------------------------------
+      nsave=0
+      Kwita=0
+      WhatsUp=0
+      write (iout,'(/80(1h*)/a,i2/80(1h*)/)') 'MCE iteration #',isweep
+      write (iout,'(/80(1h*)/a)') 'Initial energies:'
+      call chainbuild
+      call geom_to_var(nvar,varia)
+      call etotal(energia(0))
+      etot = energia(0)
+      call enerprint(energia(0))
+      if (refstr) then
+        call fitsq(rms,c(1,nstart_seq),cref(1,nstart_sup,1),nsup,przes,
+     &             obr,non_conv)
+        rms=dsqrt(rms)
+        call contact(.false.,ncont,icont,co)
+        frac=contact_fract(ncont,ncont_ref,icont,icont_ref)
+        write (iout,'(a,f8.3,a,f8.3,a,f8.3)') 
+     &    'RMS deviation from the reference structure:',rms,
+     &    ' % of native contacts:',frac*100,' contact order',co
+        write (istat,'(i10,16(1pe14.5))') 0,
+     &   (energia(print_order(i)),i=1,nprint_ene),
+     &   etot,rms,frac,co
+      else
+        write (istat,'(i10,14(1pe14.5))') 0,
+     &   (energia(print_order(i)),i=1,nprint_ene),etot
+      endif
+c     close(istat)
+      neneval=neneval+1
+      if (.not. ent_read) then
+C Initialize the entropy array
+#ifdef MPL
+C Collect total energies from other processors.
+        etot_temp=etot
+        etot_all(0)=etot
+        call mp_gather(etot_temp,etot_all,8,MasterID,cgGroupID)
+        if (MyID.eq.MasterID) then
+C Get the lowest and the highest energy. 
+          print *,'MASTER: etot_temp: ',(etot_all(i),i=0,nprocs-1),
+     &     ' emin=',emin,' emax=',emax
+          emin=1.0D10
+          emax=-1.0D10
+          do i=0,nprocs
+            if (emin.gt.etot_all(i)) emin=etot_all(i)
+            if (emax.lt.etot_all(i)) emax=etot_all(i)
+          enddo
+          emax=emin+e_up
+        endif ! MyID.eq.MasterID
+        etot_all(1)=emin
+        etot_all(2)=emax
+        print *,'Processor',MyID,' calls MP_BCAST to send/recv etot_all'
+        call mp_bcast(etot_all(1),16,MasterID,cgGroupID)
+        print *,'Processor',MyID,' MP_BCAST to send/recv etot_all ended'
+        if (MyID.ne.MasterID) then
+          print *,'Processor:',MyID,etot_all(1),etot_all(2),
+     &          etot_all(1),etot_all(2)
+          emin=etot_all(1)
+          emax=etot_all(2)
+        endif ! MyID.ne.MasterID
+        write (iout,*) 'After MP_GATHER etot_temp=',
+     &                 etot_temp,' emin=',emin
+#else
+        emin=etot
+        emax=emin+e_up
+        indminn=0
+        indmin=0
+#endif
+        IF (MULTICAN) THEN
+C Multicanonical sampling - start from Boltzmann distribution
+          do i=-max_ene,max_ene
+            entropy(i)=(emin+i*delte)*betbol 
+          enddo
+        ELSE
+C Entropic sampling - start from uniform distribution of the density of states
+          do i=-max_ene,max_ene
+            entropy(i)=0.0D0
+          enddo
+        ENDIF ! MULTICAN
+        write (iout,'(/a)') 'Initial entropy'
+        do i=indminn,indmaxx
+          write (iout,'(i5,2f10.5)') i,emin+i*delte,entropy(i)
+        enddo
+        if (isweep.eq.1) then
+          emax=emin+e_up
+          indminn=0
+          indmin=0
+          indmaxx=indminn+nbins
+          indmax=indmaxx
+        endif ! isweep.eq.1
+      endif ! .not. ent_read
+#ifdef MPL
+      call recv_stop_sig(Kwita)
+      if (whatsup.eq.1) then
+        call send_stop_sig(-2)
+        not_done=.false.
+      else if (whatsup.le.-2) then
+        not_done=.false.
+      else if (whatsup.eq.2) then
+        not_done=.false.
+      else 
+        not_done=.true.
+      endif
+#else
+      not_done=.true.
+#endif 
+      write (iout,'(/80(1h*)/20x,a/80(1h*))')
+     &    'Enter Monte Carlo procedure.'
+      close(igeom)
+      call briefout(0,etot)
+      do i=1,nvar
+        varold(i)=varia(i)
+      enddo
+      eold=etot
+      call entropia(eold,sold,indeold)
+C NACC is the counter for the accepted conformations of a given processor
+      nacc=0
+C NACC_TOT counts the total number of accepted conformations
+      nacc_tot=0
+C Main loop.
+c----------------------------------------------------------------------------
+C Zero out average energies
+      do i=0,n_ene
+        energia_ave(i)=0.0d0
+      enddo
+C Initialize energy histogram
+      do i=-max_ene,max_ene
+        nhist(i)=0.0D0
+      enddo   ! i
+C Zero out iteration counter.
+      it=0
+      do j=1,nvar
+        varold(j)=varia(j)
+       enddo
+C Begin MC iteration loop.
+      do while (not_done)
+        it=it+1
+C Initialize local counter.
+        ntrial=0 ! # of generated non-overlapping confs.
+        noverlap=0 ! # of overlapping confs.
+        accepted=.false.
+        do while (.not. accepted .and. WhatsUp.eq.0 .and. Kwita.eq.0)
+          ntrial=ntrial+1
+C Retrieve the angles of previously accepted conformation
+          do j=1,nvar
+            varia(j)=varold(j)
+          enddo
+          call var_to_geom(nvar,varia)
+C Rebuild the chain.
+          call chainbuild
+          MoveType=0
+          nbond=0
+          lprint=.true.
+C Decide whether to take a conformation from the pool or generate/perturb one
+C randomly
+          from_pool=ran_number(0.0D0,1.0D0)
+          if (npool.gt.0 .and. from_pool.lt.pool_fraction) then
+C Throw a dice to choose the conformation from the pool
+            ii=iran_num(1,npool)
+            do i=1,nvar
+              varia(i)=xpool(i,ii)
+            enddo
+            call var_to_geom(nvar,varia)
+            call chainbuild  
+cd          call intout
+cd          write (iout,'(10f8.1)') (rad2deg*varia(i),i=1,nvar)
+            if (print_mc.gt.0 .and. (it/print_freq)*print_freq.eq.it)
+     &        write (iout,'(a,i3,a,f10.5)') 
+     &     'Try conformation',ii,' from the pool energy=',epool(ii)
+            MoveType=-1
+            moves(-1)=moves(-1)+1
+          else
+C Decide whether to generate a random conformation or perturb the old one
+          RandOrPert=ran_number(0.0D0,1.0D0)
+          if (RandOrPert.gt.RanFract) then
+            if (print_mc.gt.0 .and. (it/print_freq)*print_freq.eq.it) 
+     &        write (iout,'(a)') 'Perturbation-generated conformation.'
+            call perturb(error,lprint,MoveType,nbond,0.1D0)
+            if (error) goto 20
+            if (MoveType.lt.1 .or. MoveType.gt.MaxMoveType) then
+              write (iout,'(/a,i7,a/)') 'Error - unknown MoveType=',
+     &           MoveType,' returned from PERTURB.'
+              goto 20
+            endif
+            call chainbuild
+          else
+            MoveType=0
+            moves(0)=moves(0)+1
+            nstart_grow=iran_num(3,nres)
+            if (print_mc.gt.0 .and. (it/print_freq)*print_freq.eq.it) 
+     &        write (iout,'(2a,i3)') 'Random-generated conformation',
+     &        ' - chain regrown from residue',nstart_grow
+            call gen_rand_conf(nstart_grow,*30)
+          endif
+          call geom_to_var(nvar,varia)
+          endif ! pool
+Cd        write (iout,'(10f8.1)') (rad2deg*varia(i),i=1,nvar)
+          ngen=ngen+1
+          if (print_mc.gt.0 .and. (it/print_freq)*print_freq.eq.it) 
+     &      write (iout,'(a,i5,a,i10,a,i10)') 
+     &   'Processor',MyId,' trial move',ntrial,' total generated:',ngen
+          if (print_mc.gt.0 .and. (it/print_freq)*print_freq.eq.it) 
+     &      write (*,'(a,i5,a,i10,a,i10)') 
+     &   'Processor',MyId,' trial move',ntrial,' total generated:',ngen
+          call etotal(energia(0))
+          etot = energia(0)
+          neneval=neneval+1 
+cd        call enerprint(energia(0))
+cd        write(iout,*)'it=',it,' etot=',etot
+          if (etot-elowest.gt.overlap_cut) then
+            if (print_mc.gt.0 .and. (it/print_freq)*print_freq.eq.it) 
+     &        write (iout,'(a,i5,a,1pe14.5)')  'Iteration',it,
+     &       ' Overlap detected in the current conf.; energy is',etot
+            accepted=.false.
+            noverlap=noverlap+1
+            if (noverlap.gt.maxoverlap) then
+              write (iout,'(a)') 'Too many overlapping confs.'
+              goto 20
+            endif
+          else
+C--------------------------------------------------------------------------
+C... Acceptance test
+C--------------------------------------------------------------------------
+            accepted=.false.
+            if (WhatsUp.eq.0) 
+     &      call accept_mc(it,etot,eold,scur,sold,varia,varold,accepted)
+            if (accepted) then
+              nacc=nacc+1
+              nacc_tot=nacc_tot+1
+              if (elowest.gt.etot) then
+                elowest=etot
+                do i=1,nvar
+                  var_lowest(i)=varia(i)
+                enddo
+              endif
+              if (ehighest.lt.etot) ehighest=etot
+              moves_acc(MoveType)=moves_acc(MoveType)+1
+              if (MoveType.eq.1) then
+                nbond_acc(nbond)=nbond_acc(nbond)+1
+              endif
+C Compare with reference structure.
+              if (refstr) then
+                call fitsq(rms,c(1,nstart_seq),cref(1,nstart_sup,1),
+     &                      nsup,przes,obr,non_conv)
+                rms=dsqrt(rms)
+                call contact(.false.,ncont,icont,co)
+                frac=contact_fract(ncont,ncont_ref,icont,icont_ref)
+              endif ! refstr
+C
+C Periodically save average energies and confs.
+C
+              do i=0,n_ene
+                energia_ave(i)=energia_ave(i)+energia(i)
+              enddo
+              moves(MaxMoveType+1)=nmove
+              moves_acc(MaxMoveType+1)=nacc
+              IF ((it/save_frequency)*save_frequency.eq.it) THEN
+                do i=0,n_ene
+                  energia_ave(i)=energia_ave(i)/save_frequency
+                enddo
+                etot_ave=energia_ave(0)
+C#ifdef AIX
+C                open (istat,file=statname,position='append')
+C#else
+C                open (istat,file=statname,access='append')
+Cendif
+                if (print_mc.gt.0) 
+     &            write (iout,'(80(1h*)/20x,a,i20)')
+     &                             'Iteration #',it
+                if (refstr .and. print_mc.gt.0)  then
+                  write (iout,'(a,f8.3,a,f8.3,a,f8.3)') 
+     &            'RMS deviation from the reference structure:',rms,
+     &            ' % of native contacts:',frac*100,' contact order:',co
+                endif
+                if (print_stat) then
+                  if (refstr) then
+                    write (istat,'(i10,10(1pe14.5))') it,
+     &              (energia_ave(print_order(i)),i=1,nprint_ene),
+     &                etot_ave,rms_ave,frac_ave
+                  else
+                    write (istat,'(i10,10(1pe14.5))') it,
+     &              (energia_ave(print_order(i)),i=1,nprint_ene),
+     &               etot_ave
+                  endif
+                endif 
+c               close(istat)
+                if (print_mc.gt.0) 
+     &            call statprint(nacc,nfun,iretcode,etot,elowest)
+C Print internal coordinates.
+                if (print_int) call briefout(nacc,etot)
+                do i=0,n_ene
+                  energia_ave(i)=0.0d0
+                enddo
+              ENDIF ! ( (it/save_frequency)*save_frequency.eq.it)
+C Update histogram
+              inde=icialosc((etot-emin)/delte)
+              nhist(inde)=nhist(inde)+1.0D0
+#ifdef MPL
+              if ( (it/message_frequency)*message_frequency.eq.it
+     &                              .and. (MyID.ne.MasterID) ) then
+                call recv_stop_sig(Kwita)
+                call send_MCM_info(message_frequency)
+              endif
+#endif
+C Store the accepted conf. and its energy.
+              eold=etot
+              sold=scur
+              do i=1,nvar
+                varold(i)=varia(i)
+              enddo
+#ifdef MPL
+              if (Kwita.eq.0) call recv_stop_sig(kwita)
+#endif
+            endif ! accepted
+          endif ! overlap
+#ifdef MPL
+          if (MyID.eq.MasterID .and. 
+     &        (it/message_frequency)*message_frequency.eq.it) then
+            call receive_MC_info
+            if (nacc_tot.ge.maxacc) accepted=.true.
+          endif
+#endif
+C         if ((ntrial.gt.maxtrial_iter 
+C    &       .or. (it/pool_read_freq)*pool_read_freq.eq.it) 
+C    &       .and. npool.gt.0) then
+C Take a conformation from the pool
+C           ii=iran_num(1,npool)
+C           do i=1,nvar
+C             varold(i)=xpool(i,ii)
+C           enddo
+C           if (ntrial.gt.maxtrial_iter) 
+C    &      write (iout,*) 'Iteration',it,' max. # of trials exceeded.'
+C           write (iout,*) 
+C    &     'Take conformation',ii,' from the pool energy=',epool(ii)
+C           if (print_mc.gt.2)
+C    &      write (iout,'(10f8.3)') (rad2deg*varold(i),i=1,nvar)
+C           ntrial=0
+C           eold=epool(ii)
+C           call entropia(eold,sold,indeold)
+C           accepted=.true.
+C        endif ! (ntrial.gt.maxtrial_iter .and. npool.gt.0)
+   30    continue
+        enddo ! accepted
+#ifdef MPL
+        if (MyID.eq.MasterID .and.
+     &      (it/message_frequency)*message_frequency.eq.it) then
+          call receive_MC_info
+        endif
+        if (Kwita.eq.0) call recv_stop_sig(kwita)
+#endif
+        if (ovrtim()) WhatsUp=-1
+cd      write (iout,*) 'WhatsUp=',WhatsUp,' Kwita=',Kwita
+        not_done = (nacc_tot.lt.maxacc) .and. (WhatsUp.eq.0) 
+     &         .and. (Kwita.eq.0)
+cd      write (iout,*) 'not_done=',not_done
+#ifdef MPL
+        if (Kwita.lt.0) then
+          print *,'Processor',MyID,
+     &    ' has received STOP signal =',Kwita,' in EntSamp.'
+cd        print *,'not_done=',not_done
+          if (Kwita.lt.-1) WhatsUp=Kwita
+          if (MyID.ne.MasterID) call send_MCM_info(-1)
+        else if (nacc_tot.ge.maxacc) then
+          print *,'Processor',MyID,' calls send_stop_sig,',
+     &     ' because a sufficient # of confs. have been collected.'
+cd        print *,'not_done=',not_done
+          call send_stop_sig(-1)
+          if (MyID.ne.MasterID) call send_MCM_info(-1)
+        else if (WhatsUp.eq.-1) then
+          print *,'Processor',MyID,
+     &               ' calls send_stop_sig because of timeout.'
+cd        print *,'not_done=',not_done
+          call send_stop_sig(-2)
+          if (MyID.ne.MasterID) call send_MCM_info(-1)
+        endif
+#endif
+      enddo ! not_done
+
+C-----------------------------------------------------------------
+C... Construct energy histogram & update entropy
+C-----------------------------------------------------------------
+      go to 21
+   20 WhatsUp=-3
+#ifdef MPL
+      write (iout,*) 'Processor',MyID,
+     &       ' is broadcasting ERROR-STOP signal.'
+      write (*,*) 'Processor',MyID,
+     &       ' is broadcasting ERROR-STOP signal.'
+      call send_stop_sig(-3)
+      if (MyID.ne.MasterID) call send_MCM_info(-1)
+#endif
+   21 continue
+      write (iout,'(/a)') 'Energy histogram'
+      do i=-100,100
+        write (iout,'(i5,2f20.5)') i,emin+i*delte,nhist(i)
+      enddo
+#ifdef MPL
+C Wait until every processor has sent complete MC info.
+      if (MyID.eq.MasterID) then
+        not_done=.true.
+        do while (not_done)
+C         write (*,*) 'The IFINISH array:'
+C         write (*,*) (ifinish(i),i=1,nctasks)
+          not_done=.false.
+          do i=2,nctasks
+            not_done=not_done.or.(ifinish(i).ge.0)
+          enddo
+          if (not_done) call receive_MC_info
+        enddo
+      endif
+C Make collective histogram from the work of all processors.
+      msglen=(2*max_ene+1)*8
+      print *,
+     & 'Processor',MyID,' calls MP_REDUCE to send/receive histograms',
+     & ' msglen=',msglen
+      call mp_reduce(nhist,nhist1,msglen,MasterID,d_vadd,
+     &               cgGroupID)
+      print *,'Processor',MyID,' MP_REDUCE accomplished for histogr.'
+      do i=-max_ene,max_ene
+        nhist(i)=nhist1(i)
+      enddo
+C Collect min. and max. energy
+      print *,
+     &'Processor',MyID,' calls MP_REDUCE to send/receive energy borders'
+      call mp_reduce(elowest,elowest1,8,MasterID,d_vmin,cgGroupID)
+      call mp_reduce(ehighest,ehighest1,8,MasterID,d_vmax,cgGroupID)
+      print *,'Processor',MyID,' MP_REDUCE accomplished for energies.'
+      IF (MyID.eq.MasterID) THEN
+        elowest=elowest1
+        ehighest=ehighest1
+#endif
+        write (iout,'(a,i10)') '# of accepted confs:',nacc_tot
+        write (iout,'(a,f10.5,a,f10.5)') 'Lowest energy:',elowest,
+     & ' Highest energy',ehighest
+        indmin=icialosc((elowest-emin)/delte)
+        imdmax=icialosc((ehighest-emin)/delte)
+        if (indmin.lt.indminn) then 
+          emax=emin+indmin*delte+e_up
+          indmaxx=indmin+nbins
+          indminn=indmin
+        endif
+        if (.not.ent_read) ent_read=.true.
+        write(iout,*)'indminn=',indminn,' indmaxx=',indmaxx
+C Update entropy (density of states)
+        do i=indmin,indmax
+          if (nhist(i).gt.0) then
+            entropy(i)=entropy(i)+dlog(nhist(i)+0.0D0)
+          endif
+        enddo
+        write (iout,'(/80(1h*)/a,i2/80(1h*)/)') 
+     &        'End of macroiteration',isweep
+        write (iout,'(a,f10.5,a,f10.5)') 'Elowest=',elowest,
+     &      ' Ehighest=',ehighest
+        write (iout,'(/a)') 'Energy histogram'
+        do i=indminn,indmaxx
+          write (iout,'(i5,2f20.5)') i,emin+i*delte,nhist(i)
+        enddo
+        write (iout,'(/a)') 'Entropy'
+        do i=indminn,indmaxx
+          write (iout,'(i5,2f20.5)') i,emin+i*delte,entropy(i)
+        enddo
+C-----------------------------------------------------------------
+C... End of energy histogram construction
+C-----------------------------------------------------------------
+#ifdef MPL
+      ELSE
+        if (.not. ent_read) ent_read=.true.
+      ENDIF ! MyID .eq. MaterID
+      if (MyID.eq.MasterID) then
+        itemp(1)=indminn
+        itemp(2)=indmaxx
+      endif
+      print *,'before mp_bcast processor',MyID,' indminn=',indminn,
+     & ' indmaxx=',indmaxx,' itemp=',itemp(1),itemp(2)
+      call mp_bcast(itemp(1),8,MasterID,cgGroupID)
+      call mp_bcast(emax,8,MasterID,cgGroupID)
+      print *,'after mp_bcast processor',MyID,' indminn=',indminn,
+     & ' indmaxx=',indmaxx,' itemp=',itemp(1),itemp(2)
+      if (MyID .ne. MasterID) then
+        indminn=itemp(1)
+        indmaxx=itemp(2)
+      endif
+      msglen=(indmaxx-indminn+1)*8
+      print *,'processor',MyID,' calling mp_bcast msglen=',msglen,
+     & ' indminn=',indminn,' indmaxx=',indmaxx,' isweep=',isweep
+      call mp_bcast(entropy(indminn),msglen,MasterID,cgGroupID)
+      IF(MyID.eq.MasterID .and. .not. ovrtim() .and. WhatsUp.ge.0)THEN
+        open (ientout,file=entname,status='unknown')
+        write (ientout,'(2i5,2e25.17)') indminn,indmaxx,emin,emax
+        do i=indminn,indmaxx
+          write (ientout,'(i5,f10.5,f20.15)') i,emin+i*delte,entropy(i)
+        enddo
+        close(ientout)
+      ELSE
+        write (iout,*) 'Received from master:'
+        write (iout,*) 'indminn=',indminn,' indmaxx=',indmaxx,
+     &                 ' emin=',emin,' emax=',emax
+        write (iout,'(/a)') 'Entropy'
+        do i=indminn,indmaxx
+           write (iout,'(i5,2f10.5)') i,emin+i*delte,entropy(i)
+        enddo
+      ENDIF ! MyID.eq.MasterID
+      print *,'Processor',MyID,' calls MP_GATHER'
+      call mp_gather(nbond_move,nbond_move1,4*Nbm,MasterID,
+     &               cgGroupID)
+      call mp_gather(nbond_acc,nbond_acc1,4*Nbm,MasterID,
+     &               cgGroupID)
+      print *,'Processor',MyID,' MP_GATHER call accomplished'
+      if (MyID.eq.MasterID) then
+
+        write (iout,'(/80(1h*)/20x,a)') 'Summary run statistics:'
+        call statprint(nacc_tot,nfun,iretcode,etot,elowest)
+        write (iout,'(a)') 
+     &   'Statistics of multiple-bond motions. Total motions:' 
+        write (iout,'(8i10)') (nbond_move(i),i=1,Nbm)
+        write (iout,'(a)') 'Accepted motions:'
+        write (iout,'(8i10)') (nbond_acc(i),i=1,Nbm)
+
+        write (iout,'(a)') 
+     & 'Statistics of multi-bond moves of respective processors:'
+        do iproc=1,Nprocs-1
+          do i=1,Nbm
+            ind=iproc*nbm+i
+            nbond_move(i)=nbond_move(i)+nbond_move1(ind)
+            nbond_acc(i)=nbond_acc(i)+nbond_acc1(ind)
+          enddo
+        enddo
+        do iproc=0,NProcs-1
+          write (iout,*) 'Processor',iproc,' nbond_move:', 
+     &        (nbond_move1(iproc*nbm+i),i=1,Nbm),
+     &        ' nbond_acc:',(nbond_acc1(iproc*nbm+i),i=1,Nbm)
+        enddo
+      endif
+      call mp_gather(moves,moves1,4*(MaxMoveType+3),MasterID,
+     &               cgGroupID)
+      call mp_gather(moves_acc,moves_acc1,4*(MaxMoveType+3),
+     &               MasterID,cgGroupID)
+      if (MyID.eq.MasterID) then
+        do iproc=1,Nprocs-1 
+          do i=-1,MaxMoveType+1
+            moves(i)=moves(i)+moves1(i,iproc)
+            moves_acc(i)=moves_acc(i)+moves_acc1(i,iproc)
+          enddo
+        enddo
+        nmove=0
+        do i=0,MaxMoveType+1
+          nmove=nmove+moves(i)
+        enddo
+        do iproc=0,NProcs-1
+          write (iout,*) 'Processor',iproc,' moves',
+     &     (moves1(i,iproc),i=0,MaxMoveType+1),
+     &    ' moves_acc:',(moves_acc1(i,iproc),i=0,MaxMoveType+1)
+        enddo   
+      endif
+#else
+      open (ientout,file=entname,status='unknown')
+      write (ientout,'(2i5,2e25.17)') indminn,indmaxx,emin,emax
+      do i=indminn,indmaxx
+        write (ientout,'(i5,f10.5,f20.15)') i,emin+i*delte,entropy(i)
+      enddo
+      close(ientout)
+#endif
+      write (iout,'(/80(1h*)/20x,a)') 'Summary run statistics:'
+      call statprint(nacc_tot,nfun,iretcode,etot,elowest)
+      write (iout,'(a)') 
+     & 'Statistics of multiple-bond motions. Total motions:' 
+      write (iout,'(8i10)') (nbond_move(i),i=1,Nbm)
+      write (iout,'(a)') 'Accepted motions:'
+      write (iout,'(8i10)') (nbond_acc(i),i=1,Nbm)
+      if (ovrtim() .or. WhatsUp.lt.0) return
+
+C---------------------------------------------------------------------------
+      ENDDO ! ISWEEP
+C---------------------------------------------------------------------------
+
+      runtime=tcpu()
+
+      if (isweep.eq.nsweep .and. it.ge.maxacc)
+     &write (iout,'(/80(1h*)/20x,a/80(1h*)/)') 'All iterations done.'
+      return
+      end
+c------------------------------------------------------------------------------
+      subroutine accept_mc(it,ecur,eold,scur,sold,x,xold,accepted)
+      implicit real*8 (a-h,o-z)
+      include 'DIMENSIONS'
+      include 'COMMON.MCM'
+      include 'COMMON.MCE'
+      include 'COMMON.IOUNITS'
+      include 'COMMON.VAR'
+#ifdef MPL
+      include 'COMMON.INFO'
+#endif
+      include 'COMMON.GEO'
+      double precision ecur,eold,xx,ran_number,bol
+      double precision x(maxvar),xold(maxvar)
+      logical accepted
+C Check if the conformation is similar.
+cd    write (iout,*) 'Enter ACCEPTING'
+cd    write (iout,*) 'Old PHI angles:'
+cd    write (iout,*) (rad2deg*xold(i),i=1,nphi)
+cd    write (iout,*) 'Current angles'
+cd    write (iout,*) (rad2deg*x(i),i=1,nphi)
+cd    ddif=dif_ang(nphi,x,xold)
+cd    write (iout,*) 'Angle norm:',ddif
+cd    write (iout,*) 'ecur=',ecur,' emax=',emax
+      if (ecur.gt.emax) then
+        accepted=.false.
+        if (print_mc.gt.0 .and. (it/print_freq)*print_freq.eq.it)
+     & write (iout,'(a)') 'Conformation rejected as too high in energy'
+        return
+      endif
+C Else evaluate the entropy of the conf and compare it with that of the previous
+C one.
+      call entropia(ecur,scur,indecur)
+cd    print *,'Processor',MyID,' ecur=',ecur,' indecur=',indecur,
+cd   & ' scur=',scur,' eold=',eold,' sold=',sold
+cd    print *,'deix=',deix,' dent=',dent,' delte=',delte
+      if (print_mc.gt.0 .and. (it/print_freq)*print_freq.eq.it) then
+        write(iout,*)'it=',it,'ecur=',ecur,' indecur=',indecur,
+     &   ' scur=',scur
+        write(iout,*)'eold=',eold,' sold=',sold
+      endif
+      if (scur.le.sold) then
+        accepted=.true.
+      else
+C Else carry out acceptance test
+        xx=ran_number(0.0D0,1.0D0) 
+        xxh=scur-sold
+        if (xxh.gt.50.0D0) then
+          bol=0.0D0
+        else
+          bol=exp(-xxh)
+        endif
+        if (bol.gt.xx) then
+          accepted=.true. 
+          if (print_mc.gt.0 .and. (it/print_freq)*print_freq.eq.it) 
+     &       write (iout,'(a)') 'Conformation accepted.'
+        else
+          accepted=.false.
+          if (print_mc.gt.0 .and. (it/print_freq)*print_freq.eq.it) 
+     &       write (iout,'(a)') 'Conformation rejected.'
+        endif
+      endif
+      return
+      end 
+c--------------------------------------------------------------------------
+      integer function icialosc(x)
+      double precision x
+      if (x.lt.0.0D0) then
+        icialosc=dint(x)-1
+      else
+        icialosc=dint(x)
+      endif
+      return
+      end 
+c--------------------------------------------------------------------------
+      subroutine entropia(ecur,scur,indecur)
+      implicit real*8 (a-h,o-z)
+      include 'DIMENSIONS'
+      include 'COMMON.MCM'
+      include 'COMMON.MCE'
+      include 'COMMON.IOUNITS'
+      double precision ecur,scur
+      integer indecur
+      indecur=icialosc((ecur-emin)/delte)
+      if (iabs(indecur).gt.max_ene) then
+        if ((it/print_freq)*it.eq.it) write (iout,'(a,2i5)') 
+     &   'Accepting: Index out of range:',indecur
+        scur=1000.0D0 
+      else if (indecur.ge.indmaxx) then
+        scur=entropy(indecur)
+        if (print_mc.gt.0 .and. (it/print_freq)*it.eq.it) 
+     &    write (iout,*)'Energy boundary reached',
+     &            indmaxx,indecur,entropy(indecur)
+      else
+        deix=ecur-(emin+indecur*delte)
+        dent=entropy(indecur+1)-entropy(indecur)
+        scur=entropy(indecur)+(dent/delte)*deix
+      endif
+      return
+      end