As diamond Tersoff_LAMMPS_AlbeNordlundNord_2002_GaAs__MO_799020228312_002 5.8085572049 Optimization terminated successfully. Current function value: -20.080118 Iterations: 73 Function evaluations: 195 * Error (Neighbor List) : "Cell size too large. Check if you have partilces fly away." : 103:kimpy/neighlist/neighbor_list.cpp