Thanks, Trung!
I am sorry to consider your suggetion late for some personal reasons
I have read the Brown’s paper (2011) which discuss short range forces before I use GPU, and I know the basic process in GPU.
Addtionly. this paper is useful beginner to learn the parameters of package command.
Unfortunately, there is no benefit using newton off on
In fact, I accept your idea -" speedup from the GPU library will usually be modest"
Beacuse if pair cut is range from 1.12 (2^1/6) to 2.5, the GPU will be helpful!
But how about KK package?
Maybe I will get some idea from it
Thanks again
Yongjin, Ruan