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

Kenny Goossens goossens_kenny at hotmail.com
Fri Sep 28 14:45:44 CEST 2018


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



More information about the gromacs.org_gmx-users mailing list