AMBER Archive (2008)

Subject: Re: AMBER: MPI run problem

From: David A. Case (case_at_scripps.edu)
Date: Thu Apr 03 2008 - 15:38:38 CDT

On Thu, Apr 03, 2008, Qi Yan wrote:
>
> | ERROR: nfft1 must be in the range of 6 to 256!

Means what it says: in amber9 pmemd, the maximum grid dimesion is 256. You
would either need a smaller system, a coarser fft grid, or updated code. Bob
Duke can comment on how firm this limit is. I note that in Amber10 (coming out
soon!), the maximum grid dimension is increased to 512.

...dac

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