Re: [AMBER] GPU related issues

From: case <>
Date: Mon, 15 Nov 2010 07:48:03 -0500

On Mon, Nov 15, 2010, Ye MEI wrote:
> In the second job, the system has 34116 atoms. The serial cuda run is
> OK. But in parallel CUDA run, it dies with error message "max pairlist
> cutoff must be less than unit cell max sphere radius". However, cut is
> set to 8A, and the distance between the protein and cell boundary is set
> to 10A.

Try setting skinnb=1.0. Note that 10 Ang. is a pretty small distance between
protein and cell boundary; you should consider using larger values.


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Received on Mon Nov 15 2010 - 05:00:06 PST
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