[gmx-developers] Double Precision on GPUs

[David Lister]

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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