high per-atom stresses near bondaries with reax/c

Ray Shan,

That fixed it for me.

Thanks for looking into that. And thank you for implementing the per-atom stress compute for reaxc. I’ve found it very helpful.

Ben Jensen
PhD candidate
Mechanical Engineering - Engineering Mechanics
Michigan Technological University
Houghton, MI

pair.h (8.68 KB)

reaxc_bond_orders.cpp (44 KB)