Hi again, Just confirmed that when I run the same tpr file for 500 ns using only CPUs, no problems arise, please check it out here: https://drive.google.com/open?id=1aI2wr2GvNjCfj4c4J0pmgCzV0ak5FRE6
<https://drive.google.com/open?id=1aI2wr2GvNjCfj4c4J0pmgCzV0ak5FRE6> I mean, is this a bug? Most of my computer resources are GPU-based, is there anything I can change in the set-up or compilation so I can simulate using gromacs, CHARMM36, and GPUs? Thanks, Ramon -- 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 [email protected].
