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

-- 

================================================================== David A. Case | e-mail: case_at_scripps.edu Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896 The Scripps Research Institute | phone: +1-858-784-9768 10550 N. Torrey Pines Rd. | home page: La Jolla CA 92037 USA | http://www.scripps.edu/case ==================================================================