[gmx-users] Computational load of Constraints/COM pull force

Mark Abraham mark.j.abraham at gmail.com
Fri Sep 28 15:08:50 CEST 2018


Are you able to upload the log files from two intended-as-equivalent runs
to a file-sharing service and share the link? We can comment better with
that data.


On Fri, Sep 28, 2018 at 2:46 PM Kenny Goossens <goossens_kenny at hotmail.com>

> Dear all,
> I am performing umbrella sampling simulations on gromacs 2018.3, and
> because I need to sample every frame for a long time, I am trying to
> optimize the settings I'm using to get the maximum performance from my
> cluster. However, whenever I try running benchmarks, I notice that the
> relative amount of computing time that it takes to calculate constraints
> and COM pull force vary wildly (within a range of 2-30%). As you can
> imagine, this has a dramatic impact on the performance, as my performance
> for identical runs can fluctuate between 20-90 ns per day. I'm not sure if
> this is a general problem, or if this is caused by something I'm doing
> wrong. Is anyone able to help me out with this? Thank you!
> Kind regards,
> Kenneth
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