BS”D
Did you build with or without hwloc? I did use hwloc. ————————————————— Gromacs 2018 rc1 (using gcc 4.8.5) ————————————————— Using AVX_256 You should be using AVX2_128 or AVX2_256 or Zen! The former will be fastest in CPU-only runs, the latter can often be (a bit) faster in GPU accelerated runs. Once I saw that AVX2_128 was faster, I did not think there would be an advantage to AVX2_256 on GPU runs. So is there any suggestion to overcome the problem of gcc 5.5 not recognising what CPU hardware I have (not that 5.5 gave much of an advantage in Gromacs 2016). Now force Dynamic Load Balancing gmx mdrun -v -deffnm test.npt -s test.npt.tpr -pme gpu -pin on -ntmpi 4 -npme 1 -gputasks 0011 -nb gpu -dlb yes I would recommend *against* doing that unless you have concrete cases where this is better than "-dlb auto" -- and if you have such cases, please share them as it is not expected behavior. (Note: DLB has acquired the capability to observe when turning it on it leads to performance drop and it switches off automatically in such cases!) I did see that it in some cases it was turning off DLB for a while, or for the rest of the run. In my case however, I did get better results by forcing it to be on. I can send the .tpr file to you, off-list, if you want… Thanks Harry -------------------------------------------------------------------- Harry M. Greenblatt Associate Staff Scientist Dept of Structural Biology harry.greenbl...@weizmann.ac.il<../../owa/redir.aspx?C=QQgUExlE8Ueu2zs5OGxuL5gubHf97c8IyXxHOfOIqyzCgIQtXppXx1YBYaN5yrHbaDn2xAb8moU.&URL=mailto%3aharry.greenblatt%40weizmann.ac.il> Weizmann Institute of Science Phone: 972-8-934-6340 234 Herzl St. Facsimile: 972-8-934-3361 Rehovot, 7610001 Israel -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
