"Mixed precision" with Nvidia T4 GPU

The functionality of OpenMM will (eventually) include everything that one would need to run modern molecular simulation.
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Nicholas Schafer
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"Mixed precision" with Nvidia T4 GPU

Post by Nicholas Schafer » Mon Dec 17, 2018 8:00 pm

Hi Peter -

Do you have a sense of whether what Nvidia calls "mixed precision" on its new T4 card will be suitable for running in mixed precision mode in OpenMM? https://www.nvidia.com/en-us/data-center/tesla-t4/

If so, it seems like the T4 might have a good price/performance ratio. Any feeling for this, or, better yet, a chance to test it?

Thanks much,
Nick

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Peter Eastman
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Re: "Mixed precision" with Nvidia T4 GPU

Post by Peter Eastman » Mon Dec 17, 2018 8:12 pm

No, it's not suitable. What they call "mixed precision" means using half precision as much as possible, and single precision only when required. What OpenMM calls "mixed precision" means using single precision as much as possible, and double only when required. Also, they're referring to the "tensor cores", which only do one very specific operation (matrix multiply).

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Nicholas Schafer
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Re: "Mixed precision" with Nvidia T4 GPU

Post by Nicholas Schafer » Mon Dec 17, 2018 8:32 pm

That's very helpful, Peter, thank you.

Cheers,
Nick

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