anchor.diff: +cjmht To compile with OpenMP support add the -fopenmp flag with gfortran
  +cjmht gfortran -g -static -O3 -ffast-math -lm -fopenmp -o spicker2 spicker.f
  +cjmht Compiling with OpenMP changes where variables are stored and can cause the
  +cjmht stack to get overloaded. To prevent this happening on Linux I had to set
  +cjmht 'ulimit -s unlimited' when running. To get it to work on OSX, I had to add
  +cjmht the compiler flags: -Wl,-stack_size,0x2000000 (32Mb - empirically determined)
  +cjmht The OMP_STACKSIZE variables controls the stack for _additional_ variables,
  +cjmht not the main OMP thread - the default is the ulimit option on Linux or the
  +cjmht compile-time option on OSX (I think)
  +cjmht The x, y, z and amat matrices are now allocated. This was done to decrease
  +cjmht the stack size. This has necessitated adding fortran90 constructs and interfaces
  +cjmht for some of the subroutines.
  +
   *******************************************************************************
   *     SPICKER_2.0, released on December 29, 2010
   *     
  
positive.code: ccc   
        dimension xt(ndim),yt(ndim),zt(ndim) !temporal coordinate
        dimension x_n(ndim),y_n(ndim),z_n(ndim) !native structure
        dimension x(ndim,nst),y(ndim,nst),z(ndim,nst) !used structures
        dimension amat(nst,nst)    !RMSD matrics
        dimension mark(nst)       !for removing used structures
        dimension n_str_near(nst) !numbef of neighboring structures
        dimension itra(nst),istr(nst),E(nst)
  
negative.code:       return
        end
  
        subroutine tm_score_all(ndim,n_str,Lch,x,y,z,amat,rmsd_delta,
       &                        rmsd_a)
  c
        implicit none
  
  c     Intent In
        integer ndim
        integer n_str ! Number of structures in use
        integer Lch ! Chain length of the structures (all same)
  c      real x(ndim,nst),y(ndim,nst),z(ndim,nst)
        real, allocatable, intent(in) :: x(:,:),y(:,:), z(:,:)
        real, allocatable, intent(inout) :: amat(:,:)
  c     Intent Out
  c      real amat(nst,nst)
        real rmsd_delta
        double precision rmsd_a
  
  