[gmx-developers] Double Precision on GPUs

[Berk Hess]

Hi,

I think that in many cases the single precision force computation is not 
what is limiting the accuracy. It is rather the integration and in 
particular the constraints using single precision. Another solution is 
to have integration and constraints in double precision and (parts of) 
the force computation in single precision.

Cheers,

Berk

On 7/31/19 4:35 PM, David Lister wrote:
> Hello,
>
> Sorry this isn't part of the email thread from earlier, I found the 
> thread in the archives and decided to chime in. Not sure how to reply 
> to old threads, but the link is here for consistency. 
> https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-developers/2019-July/010488.html
>
> I am also be very interested in having double precision supported on 
> GPUs. I'm using gromacs for a project that stretches the target use 
> case and have found the single precision just doesn't give good 
> results. The same simulation run in both single and double gives 
> different results, with the double precision simulation giving the 
> results expected by theory. Unfortunately though, double precision is 
> much slower.
>
> Having GPU support for double precision would be a really big help for 
> me as well.
>
> Cheers,
> David
>

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