C
C Program to compute average properties from MREMD/WHAM results
C
      implicit none
      include 'DIMENSIONS'
      include 'sizesclu.dat'
#ifdef MPI
      include "mpif.h"
      integer IERROR,ERRCODE,STATUS(MPI_STATUS_SIZE)
      include "COMMON.MPI"
#endif
      include 'COMMON.TIME1'
      include 'COMMON.INTERACT'
      include 'COMMON.NAMES'
      include 'COMMON.GEO'
      include 'COMMON.HEADER'
      include 'COMMON.CONTROL'
      include 'COMMON.CHAIN'
      include 'COMMON.VAR'
      include 'COMMON.CLUSTER'
      include 'COMMON.IOUNITS'
      include 'COMMON.FREE'
      include 'COMMON.CONTACTS'
      logical printang(max_cut)
      integer printpdb(max_cut)
      integer printmol2(max_cut)
      character*240 lineh
      REAL CRIT(maxconf),MEMBR(maxconf)
      REAL CRITVAL(maxconf-1)
      INTEGER IA(maxconf),IB(maxconf)
      INTEGER ICLASS(maxconf,maxconf-1),HVALS(maxconf-1)
      INTEGER IORDER(maxconf-1),HEIGHT(maxconf-1)
      integer nn,ndis
      integer i,j,k,l,m,n,len,lev,idum,ii,ind,ioffset,jj,icut,ncon,
     & it,ncon_work,ind1,kkk
      double precision t1,t2,tcpu,difconf
      
      double precision varia(maxvar)
      double precision hrtime,mintime,sectime
      logical eof
#ifdef MPI
      call MPI_Init( IERROR )
      call MPI_Comm_rank( MPI_COMM_WORLD, me, IERROR )
      call MPI_Comm_size( MPI_COMM_WORLD, nprocs, IERROR )
      Master = 0
      if (ierror.gt.0) then
        write(iout,*) "SEVERE ERROR - Can't initialize MPI."
        call mpi_finalize(ierror)
        stop
      endif
      if (nprocs.gt.MaxProcs+1) then
        write (2,*) "Error - too many processors",
     &   nprocs,MaxProcs+1
        write (2,*) "Increase MaxProcs and recompile"
        call MPI_Finalize(IERROR)
        stop
      endif
#endif
      call initialize
      call openunits
      call parmread
      call read_control
      call molread
      call promienie
      if (refstr) then
        call read_ref_structure(*30)
        call contact(.true.,ncont_ref,icont_ref,nnt,nct)
      endif
      write (iout,*) 'MAIN: nnt=',nnt,' nct=',nct
      call flush(iout)
      call permut(symetr)
      write (iout,*) 'MAIN: nnt=',nnt,' nct=',nct
      call flush(iout)
      call read_coords(ncon,*20)
      write (iout,*) 'from read_coords: ncon',ncon
      call flush(iout) 
#ifdef MPI
      call work_partition(.true.,ncon)
#endif

      call ave_property(ncon,*20)

      t2=tcpu()
      WRITE (iout,'(/a,1pe14.5,a/)') 
     & 'Time for energy/property calculation:',T2-T1,' sec.'
      t1=tcpu()
      PRINT '(a)','End of energy/property computation'
      call flush(iout)
      close(icbase,status="delete")
      write (iout,*) "icbase closed"
      call flush(iout)
#ifdef MPI
      call MPI_Finalize(MPI_COMM_WORLD,IERROR)
      write (iout,*) "MPI finalized"
      call flush(iout)
#endif
      stop '********** Program terminated normally.'
   20 write (iout,*) "Error reading coordinates"
#ifdef MPI
      call MPI_Finalize(MPI_COMM_WORLD,IERROR)
#endif
      stop
   30 write (iout,*) "Error reading reference structure"
#ifdef MPI
      call MPI_Finalize(MPI_COMM_WORLD,IERROR)
#endif
      stop
      end