From: Henrik Schopmans (h.schopmans_at_gmail.com)
Date: Mon Oct 28 2019 - 05:59:10 CDT
Dear NAMD users,
I setup a simulation with pairlistdist 14, stepspercycle 10,
fullelectfrequency 1 and nonbondedfreq 1. I also set outputPairlists to
2000 to receive warnings.
Now there is a single warning at the very beginning of my simulation,
"Info: 1 pairlist warnings in past 2000 steps.".
Here (https://www.ks.uiuc.edu/Research/namd/wiki/?NamdPerformanceTuning) it
says that the warning does not result in missed interactions and the
pairlistdist is adjusted automatically.
But here (
https://www.ks.uiuc.edu/Research//namd/2.0/ug/node15.html#section:electdesc)
at the very bottom it says warnings indicate that pairlistdist should be
increased to conserve energy and momentum.
Is my configuration fine? I had set stepspercycle set to 1 initially, but
this resulted in very poor performance. How do you guys determine the right
value for stepspercycle?
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