Re: AMBER: MPI run problem

From: David A. Case <>
Date: Thu, 3 Apr 2008 13:38:38 -0700

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.


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Received on Fri Apr 18 2008 - 21:16:34 PDT
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