[gmx-users] Gromacs on Stampede

[Szilárd Páll]

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_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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