What GPU? And can you send the system in question?
On Wed, Sep 5, 2012 at 10:06 AM, Tim Travers <tstravers.gmail.com> wrote:
> Hello,
>
> I have a protein system in explicit water of around 56000 total atoms.
> Using the latest Amber 12 updates, I found that the Andersen thermostat
> (ntt=2) is slower by about 1 ns/day compared to Langevin (ntt=3). The runs
> are on a single GPU using SPFP precision. But this page (
> http://ambermd.org/gpus/) says that Langevin should be slightly slower, so
> I'm wondering about this difference. For Andersen, I'm using vrand=1000,
> which should be reasonable (it themostats to the target temperature fine)?
>
> Thanks,
> Tim
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Received on Wed Sep 05 2012 - 11:00:04 PDT
