[gmx-users] Gromacs on Stampede

Szilárd Páll pall.szilard at gmail.com
Thu Oct 10 16:04:38 CEST 2013


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

So for now, I would stick to using only the CPUs in the system.

Szilárd Páll

On Thu, Oct 10, 2013 at 12:58 PM, Arun Sharma <arunsharma_cnu at 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
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