Re: [AMBER] Error output file

From: Jason Swails <>
Date: Tue, 15 Jul 2014 08:47:21 -0700

On Tue, Jul 15, 2014 at 1:17 AM, Faez Iqbal khan <>
> 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.


Jason M. Swails
Rutgers University
Postdoctoral Researcher
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Received on Tue Jul 15 2014 - 09:00:03 PDT
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