On 10/31/18 8:36 AM, Ramon Guixà wrote:
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?
Do you have access to a GPU with ECC? I wonder if this is a software bug or something going wrong with the GPU, like a bit flip. I've experienced this very rarely with consumer-grade cards like GTX 980, certainly not with the regularity you're seeing, though. There's clearly something wrong in your system to trigger such a sudden change. I pulled all the energy terms from your .edr file but it's hard to determine cause/effect in any of them.
-Justin -- ================================================== Justin A. Lemkul, Ph.D. Assistant Professor Virginia Tech Department of Biochemistry 303 Engel Hall 340 West Campus Dr. Blacksburg, VA 24061 [email protected] | (540) 231-3129 http://www.thelemkullab.com ================================================== -- 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].
