subroutine maxlik_init(nvarr,xrange,comm)
c Optimize the UNRES energy function by minimization of a quartic target
c function or by the VMC method.
      implicit none
#ifndef ISNAN
      external proc_proc
#endif
#ifdef WINPGI
cMS$ATTRIBUTES C ::  proc_proc
#endif
      include "DIMENSIONS"
      include "DIMENSIONS.ZSCOPT"
#ifdef MPI
      include "mpif.h"
      integer IERROR,ERRCODE,kolor,key,comm
      include "COMMON.MPI"
#endif
      include "COMMON.IOUNITS"
      include "COMMON.OPTIM"
      include "COMMON.XBOUND"
      integer nvarr,iparm
      double precision rr,x(max_paropt)
      integer idumm
      integer i
      double precision xrange(maxvar,2)
      integer number_of_variables
      common /patch/ number_of_variables
#ifdef PYTHON
Cf2py intent(in) comm
Cf2py intent(out) nvarr
Cf2Py intent(out) xrange
#endif
      print *,"Starting..."
#ifdef MPI
#ifndef PYTHON
c      print *,"Initializing MPI..."
      call MPI_Init( IERROR )
      ALL_COMM = MPI_COMM_WORLD 
#else
      ALL_COMM = comm
      print *,"comm",comm
#endif
      print *,"Before MPI_Comm_rank"
      call MPI_Comm_rank( ALL_COMM, me, IERROR )
      print *,"After MPI_Comm_rank"
      call MPI_Comm_size( ALL_COMM, nprocs, IERROR )
      print *,"Finished initializing MPI... nprocs",nprocs
      Master = 0
      Master1 = 1
c      print *,"Me",me," Master",master," Ierror",ierror
#ifndef PYTHON
      if (me.eq.Master .and. ierror.gt.0) then
        write(iout,*) "SEVERE ERROR - Can't initialize MPI."
        call mpi_finalize(ierror)
        stop
      endif
#endif
#endif
#ifndef ISNAN
c NaNQ initialization
      i=-1
      rr=dacos(100.0d0)
#ifdef WINPGI
      idumm=proc_proc(rr,i)
#else
      call proc_proc(rr,i)
#endif
#endif
      call initialize
c      print *,"calling openunits"
      call openunits
c      print *,"openunits called"
      call read_general_data(*10)
      if (me.eq.Master) then
      write (iout,'(80(1h-)/10x,
     & "Maximum likelihood optimization of UNRES energy function",
     & " v. 05/10/16"/80(1h-))')
      call flush(iout)
      call cinfo
      endif
c      call promienie(*10)
      if (me.eq.Master)write (iout,*) "Finished READ_GENERAL_DATA"
      call flush(iout)
      do iparm=1,nparmset
        call parmread(iparm,*10)
      enddo
      if (me.eq.Master) write (iout,*) "Finished parmread"
      call flush(iout)
      call read_optim_parm(*10)
      call print_general_data(*10)
      call read_protein_data(*10)
      if (me.eq.Master) write (iout,*) "Finished READ_PROTEIN_DATA"
      call flush(iout)
      call read_database(*10)
      if (me.eq.Master) write (iout,*) "Finished READ_DATABASE"
      call flush(iout)
#ifdef MPI 
c      write (iout,*) Me,' calling PROC_GROUPS'
      call proc_groups
c      write (iout,*) Me,' calling WORK_PARTITION_MAP'
c      call work_partition_map(nvarr)
#endif
      call proc_data(nvarr,x,*10)
#ifdef PYTHON
      number_of_variables=nvarr
      do i=1,nvarr
        xrange(i,1)=x_low(i)
        xrange(i,2)=x_up(i)
      enddo
      if (me.eq.Master) write (iout,*) "xrange from MAXLIK_INIT"
      do i=1,nvarr
        if (me.eq.Master) write (iout,*) i,xrange(i,1),xrange(i,2)
      enddo
      if (me.eq.Master) 
     & write (iout,*) "================ maxlik intiialization completed"
      call flush (iout)
#endif
      call read_thermal
      return
   10 if (me.eq.Master)write (iout,*) "Error termination of the program"
      call MPI_Finalize( IERROR )
      return
      end
c------------------------------------------------------------------------
      subroutine maxlik_optim(x,xmin,fmin)
c Optimize the UNRES energy function by minimization of a quartic target
c function or by the VMC method.
      implicit none
#ifndef ISNAN
      external proc_proc
#endif
#ifdef WINPGI
cMS$ATTRIBUTES C ::  proc_proc
#endif
      include "DIMENSIONS"
      include "DIMENSIONS.ZSCOPT"
#ifdef MPI
      include "mpif.h"
      integer IERROR,ERRCODE,kolor,key
      include "COMMON.MPI"
#endif
      include "COMMON.IOUNITS"
      include "COMMON.OPTIM"
      integer nvarr,iparm,i
      double precision rr,x(max_paropt),xmin(max_paropt),fmin
      double precision tcpu,t1,t1w,t1_ini,t1w_ini
      integer number_of_variables
      common /patch/ number_of_variables
      nvarr=number_of_variables
#ifdef PYTHON
Cf2py intent(in) x
Cf2py intent(out) xmin
Cf2py intent(out) fmin
      if (me.eq.Master) then
        write (*,*) "MAXLIK_OPTIM: Variables from PYTHON:",nvarr
        write (iout,*) "MAXLIK_OPTIM: Variables from PYTHON:",nvarr
        do i=1,nvarr
          write (iout,*) i,x(i)
        enddo 
      endif
#else
      if (me.eq.Master) then
        write (*,*) "MAXLIK_OPTIM: Variables from maxlik_init:",nvarr
        write (iout,*) "MAXLIK_OPTIM: Variables from maxlik_init:",nvarr
        do i=1,nvarr
          write (iout,*) i,x(i)
        enddo 
      endif
#endif
#ifdef MPI
      if (me.eq.Master) then
        t1w_ini = MPI_WTIME()
        t1_ini = tcpu()
#endif
        call maxlikopt(nvarr,x,xmin,fmin)
        write (iout,*) "fmin from MAXLIK_OPTIM:",fmin
#ifdef MPI
        call jebadelko(nvarr)
      else
        call jebadelko(nvarr)
      endif
      call bilans
      if (me.eq.Master) then
        t1w = mpi_wtime() - t1w_ini
        t1 = tcpu() - t1_ini
        write (iout,*)
        write (iout,*) "CPU time",t1," wall clock time",t1w
      call flush(iout)
      endif
#ifdef PYTHON
      if (me.eq.Master) 
     & write (iout,'(30(1h-),"Minimization completed",30(1h-))')
      call flush(iout)
#else
      call MPI_Finalize( IERROR )
#endif
#else
      call bilans
#endif
      return
      end