W diamond LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 7.20493046939 Optimization terminated successfully. Current function value: -170.614243 Iterations: 71 Function evaluations: 180 * Error (Neighbor List) : "Cell size too large. Check if you have partilces fly away." : 103:kimpy/neighlist/neighbor_list.cpp