Re: [gmx-users] Performance values

imulation time/wall time, i.e. number of time-steps * dt / wall-t in days. Cheers, -- Szilárd > Thanks in advance! > —maureen > > > Date: Mon, 7 Aug 2017 16:01:16 +0200 > From: Szilárd Páll <pall.szil...@gmail.com <mailto:pall.szil...@gmail.com>> > To: Discussion

Re: [gmx-users] Performance values

all.szil...@gmail.com <mailto:pall.szil...@gmail.com>> To: Discussion list for GROMACS users <gmx-us...@gromacs.org <mailto:gmx-us...@gromacs.org>> Subject: Re: [gmx-users] Performance values Indeed, "Wall t" is real application wall-time, nanoseconds/day is the typical

Re: [gmx-users] Performance values

Indeed, "Wall t" is real application wall-time, nanoseconds/day is the typical molecular dynamics performance unit that corresponds to the effective amount of simulation throughput (note that this however depends on the time-step and without that specified it is not useful to compare to other

Re: [gmx-users] Performance values

You might find this reference handy - it has a really nice explanation for how to look at a log file Topology preparation, "What's in a log file", basic performance improvements: Mark Abraham, Session 1A

[gmx-users] Performance values

Where is it documented how the mdrun performance metrics are calculated ? I’ve looked here http://manual.gromacs.org/documentation/2016/user-guide/mdrun-performance.html and here