On Tue, Jul 15, 2014 at 1:17 AM, Faez Iqbal khan <khanfaeziqbal.gmail.com>
wrote:
>
>
> CUDA (GPU): Minimization is NOT supported in parallel on GPUs. Please use
> the single GPU code for minimizations.
>
Error messages from Amber don't get much clearer than this. If you want
to minimize a structure, use a single GPU (with pmemd.cuda).
In general, you should always use a single GPU with Amber 12 (since
parallel scaling is quite poor compared to running independent
calculations). You get a lot more sampling done with 2 separate
simulations compared with 1 single simulation using 2 GPUs.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Tue Jul 15 2014 - 09:00:03 PDT
