[gmx-developers] Double precision on GPU's

[James]

Hi,

My apologies if this question has been previously discussed. I just joined
the list and all I know is that from reading the docs and release comments,
writing code for double precision on GPU's is not a priority.

However, I believe all recent upper-end Nvidia cards have native double
precision (which was not true several generations ago). So, you don't have
to have a real "scientific computing" GPU to take advantage of this -- most
people probably already have the hardware. Still, I understand that most
people do not need/want to run double precision. But, some do (and you have
to if you are concerned with conservation of energy -- the energy drift in
single precision is substantial).

So, I would like to ask what the level of effort to do this is believed to
be? Would it require a lot of new code, or would it be porting the single
precision code to double precision?

Sincerely,
James
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