[molpro-user] Unending MPI_Send() cycles

[Dr. Seth Olsen]

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Hi Molpro-Users,

I have recently begun using Molpro2006 in earnest at a supercomputer
facility, and there have been several instances when jobs seem to go off
the rails.  I have consulted with the support staff at the facility and
they have observed that at these times the program goes into a state of
perpetually waiting for an MPI call that will never arrive.  I have
attached a recent communique with one of the support staff members.  I
have particularly noticed this problem to occur at points in the
calculation immediately after a dump to a molden style file or an xyz
file.  I have included 2 input decks which displayed this anomaly.  The
computer on which they were run is an Altix.

Cheers,

Seth

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From: David Singleton <David.Singleton at anu.edu.au>
Subject: Re: Problem with predictable pattern developing with Molpro2006
Date: Mon, 11 Sep 2006 22:25:57 +1000
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