AMBER Archive (2006)

Subject: Re: AMBER: Different result for serial and parallel sander with IREST=1 (AMBER 8) !

From: David A. Case (
Date: Mon Apr 03 2006 - 09:57:36 CDT

On Mon, Apr 03, 2006, Pradipta Bandyopadhyay wrote:
> I compiled AMBER 8 in both in serial and parallel mode.
> When I tested the serial and parallel for a longer job with the following
> input file:
> upto 400 steps the results are identical (i.e. if we consider 4 digits
> after decimal - as sander prints). However, after that the two simulations
> start to diverge slowly.

This is expected; please see pp. 9-10 of the Amber 8 Users' Manual.


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