AMBER Archive (2007)

Subject: Re: AMBER: Error at Equilibration....

From: David A. Case (case_at_scripps.edu)
Date: Mon Apr 02 2007 - 10:45:57 CDT

On Mon, Apr 02, 2007, Sandeep Kaushik wrote:

> I am using parallel version of sander on Gmac5, with mpich.

> exceptions.IOError: [Errno 9] Bad file descriptor

I don't think that this can be debugged from afar. I'm assuming that the test
suite passes, and you seem to be able to do minimization OK. So it looks like
there is a problem with one of the files (probably one of the input files) in
your latest run. So, you'll have to experiment, starting from something
simple that works, and progressing slowly towards what you really want to do.

...good luck...dac

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu