anchor.diff:  
     write(*,*) 'n extra sorting', n_extra_sorting
   
  +  call dimer_io%close()
     call hfile%close()
     call h5close_f(error)
   
  
positive.code:   type(h5md_file_t) :: hfile
    type(thermo_t) :: thermo_data
    double precision :: temperature, kin_e
  
    call PTparse(config,get_input_filename(),11)
  
  
negative.code: 
       call thermo_data%append(hfile, temperature, e1+e2, kin_e, e1+e2+kin_e)
  
       call dimer_io%position%append(colloids%pos)
  
       solvent_cells% origin(1) = threefry_double(state(1)) - 1
       solvent_cells% origin(2) = threefry_double(state(1)) - 1
       solvent_cells% origin(3) = threefry_double(state(1)) - 1
  