Hi, GROMACS does not have Xeon Phi support, so you'll be better off using only the CPUs in Stampede. Porting and optimization is in progress, but it will probably be a few months before you can test some Phi-optimized mdrun.
Running (most) analyses on Phi is not really feasible. While there are a few analysis tools that support OpenMP and even with those I/O will be a severe bottleneck if you were considering using the Phi-s for analysis. So for now, I would stick to using only the CPUs in the system. Cheers, -- Szilárd Páll On Thu, Oct 10, 2013 at 12:58 PM, Arun Sharma <arunsharma_...@yahoo.com> wrote: > > Hello, > > Does anyone have experience running gromacs and data analysis tools on > Stampede or similar supercomputer. Do we have a set of best practices or > approaches for this situation. > > Any input is highly appreciated. > Thanks > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > * Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
