Hi all,

I would like what is the calculation precision used by GPUGrid applications? It won't be FP64 by chance?

Thanks :)

ACEMD3 and ATMbeta are primarily FP32 as far as I'm aware, i think ATMbeta also uses some small fraction of FP64 since in it OpenMM is configured for mixed precision and the OpenMM docs say:

f it is set to “mixed”, forces are computed in single precision but integration is done in double precision.

but i don't really know how much of the overall calculation is that integration part. Since strong DP cards aren't miles faster here, I assume its a relatively small portion that's done in FP64

The Quantum Chemistry on GPUs project however does use a large portion of FP64, and strong FP64 GPUs are much faster for that. they also use Tensor cores (if available) as far as I know.

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Ok thanks you :)

So there is mixed precision FP32 and FP64