Non-numeric positions - simulation unstable after energy minimization step

This looks like your force field is not sufficient to represent your system. These kinds of energies only happen if oppositely charged atoms can come too close to each other, and that is almost always a deficiency of the force field. While there may not have been any close contacts before the minimization, there most likely are some after. Due to the “crazy” energies at the point (and forces are likely as bad), anything beyond is off the chart and that LAMMPS crashes is to be expected. You must not even come this far.

There was a report of a similar issue recently in Particle's distance vector flipps during minimization causing unrealistic Energy error (lost bond atoms) - #9 by akohlmey

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