All,
When using the custom method below in library.cpp, I get different atoms when referring to the same index using LAMMPS-4Jan10 and LAMMPS-16Apr10. The atoms are numbered and positioned via a datafile.
16Apr10: Atom276 (-10.6394, -10.084, -5.6575)
4Jan10: Atom1152 (-10.6394, -10.084, -5.6575)
*** Simulation Details ***
1151 Species 2
1 Species 1
ppp boundary
Data file:
1 2 xyz
2 2 xyz
3 2 xyz
…
1152 2 xyz
1153 1 xyz
The only thing that is different between the two is the form of “fix npt” I’m using in the input script.
#4Jan fix int1 all npt 300.0 300.0 0.1 xyz 0.0 0.0 0.1 drag 1.0
#16Apr fix int1 all npt temp 300.0 300.0 0.1 iso 0.0 0.0 0.1 drag 1.0
*** METHOD ***
/*---------------------------------------------------------------------- */
void lammps_get_atom_coords(void *ptr, int *idx, double *coords) {
LAMMPS *lammps = (LAMMPS *) ptr;
coords[0] = lammps->atom->x[*idx][0];
coords[1] = lammps->atom->x[*idx][1];
coords[2] = lammps->atom->x[*idx][2];
}
/*---------------------------------------------------------------------- */
Michael Sellers
Graduate Student, Chemical and Biological Engineering
University at Buffalo, The State University of New York