Serial md code

/* atom.h - defines the atom_t type and its mpi type */
#ifndef ATOMH
#define ATOMH

typedef struct atom_t {
    double rx, ry, rz;  /* position */
    double px, py, pz;  /* momentum */
    double fx, fy, fz;  /* force */
    long long index;    /* mostly for debugging: which particle are you? */
    int    cx, cy, cz;  /* cell indices in each directorion */
    int    c;           /* super-cell-index */
} atom_t;

#endif