FEP slowdown

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Sat Apr 21 2018 - 10:34:58 CDT

I am carrying out a FEP for ligand Unbound

frwd 0.00 0.20 0.05

back 1.00 0.80 -0.05

preeq 1,000,000
FEP 6,000,000

frwd was run at 0.002s/step performance throughout, and completed according
to expectations.

back also stated at 0.002s/step but changed to 0.005 at step 4,038,000 of
the first window, and remained at this slow performance, until it was
killed by wall time limit.

Question: is any code reason for that slow down, or, likely, a filesystem
problem? I must say that I have already noticed similar slowdown of this
NextScale during FEP (on a single node!).

Thanks for advice

francesco pietra

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