Dear all, I've added further optimization, now the time are
*CaCO3*
Total_Time Write_reax_lists Compute_Forces
69 4 39
*Au_O*
Total_Time Write_reax_lists Compute_Forces
309 7 250
On both those system the new version is able to reproduce the same results. Can you check please?
All the best
Nicola
pair_reax_c.cpp (20.2 KB)