On Tue, Oct 20, 2020, Ray Luo wrote:
>
>My student did a thorough analysis and found RMSE is 0 kcal/mol if you
>look at the right places.
Ray and Edward: thanks. But it looks(?) like you were testing pmemd.cuda,
whereas it now appears that the problem may be seen only on the CPU
version, pmemd.MPI. Any chance you could run at least one calculation
using pmemd.MPI?
Check out
https://gitlab.ambermd.org/amber/amber/-/issues/162. Probably
easiest to post any results you find there.
....regards...dac
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Received on Tue Oct 20 2020 - 11:00:02 PDT
