AMBER Archive (2003)

Subject: Re: [Fwd: MPI problem in modi4.ncsa.uiuc.edu]

From: David A. Case (case_at_scripps.edu)
Date: Fri Mar 14 2003 - 10:30:48 CST

On Thu, Mar 13, 2003, Eddy wrote:
>
> ***** System must be very inhomogeneous.

This usually arises if you are allowing the size of the simulation volume
to change too quickly, typically with NPT and too small a value for taup,
and/or some more fundamental problem with the system. Smaller numbers
of processors are safer during equilibration, since they are less sensitive
to having different numbers of atoms in different regions of the system, but
a proper equilibration should not hit this problem.

..good luck...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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