AMBER Archive (2006)

Subject: AMBER: MPICH and Sander

From: Andrew Box (box_twin3_at_hotmail.com)
Date: Thu Jun 15 2006 - 21:07:11 CDT

Amber Users

When performing a Sander run on our local super computer (VPAC, Australia),
my runs sometimes freeze, like shown in the text below:

| Flags: MPI
getting new box info from bottom of inpcrd

  Unit 9 Error on OPEN: md7.rst

While I know how the problem arises and can fix it easily, when the run
fails, the simulation does not terminate, but continues to use the cpu time
(in this case, 16 cpu for 72 hours). Does this problem effect anyone else,
and if so is there a way to fix it?

Thanks

Andrew Box

_________________________________________________________________
realestate.com.au: the biggest address in property
http://ninemsn.realestate.com.au

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