[molpro-user] Unending MPI_Send() cycles

Dr. Seth Olsen s.olsen1 at uq.edu.au
Wed Sep 13 00:57:41 BST 2006

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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.



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