I was using AIREBO potential,. I compared the calculate time of two cases: (1)AIREBO with lj term ON, torsional term OFF; (2)AIREBO with both lj and toronal term off, but add lj potential with the same parameter of AIREBO through pair_style hybrid. I found case1 is much slower than case2, it will spend 2.6 times time to calculate the same thing. Could you tell me why, or what I can do to accelerate case1 because I think the result from case1 maybe more reliable.
Are the answers the same? Even if they are, AIREBO
is doing a lot of work to find (and then discard because you
turned them off) various interactions, so i wouldn't exepect
the timing to be the same.
2010/5/20 xu <[email protected]>: