Mo diamond SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 5.11827746034
Optimization terminated successfully.
         Current function value: -42.319987
         Iterations: 72
         Function evaluations: 192
* Error (Neighbor List) : "Cell size too large. Check if you have partilces fly away." : 103:kimpy/neighlist/neighbor_list.cpp