AMBER Archive (2006)

Subject: Re: AMBER: Different results between serial and parallel runs in AMBER 8

From: David A. Case (case_at_scripps.edu)
Date: Tue Mar 07 2006 - 10:26:23 CST

On Tue, Mar 07, 2006, Ilyas Yildirim wrote:

> This means that ntt=3 has some kind of a bug (or if it is called as a bug).
> Hope this can be fixed.

It *is* fixed in Amber 9 sander (combination of irest=0, tempi>0 and
ntt=3 giving different answers on multiple cpus vs. 1 cpu.)

Note that neither the single cpu nor the multiple cpu result is wrong...they
are just different realizations of the pseudo-random number sequence. That's
why I called it a "buglet".

...dac

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