[molpro-user] weird issue with MOLPRO 2010.1 binaries

Tanja van Mourik tanja.vanmourik at st-andrews.ac.uk
Mon Sep 27 21:12:00 BST 2010

Hi Jan and Manhui,

> > I agree it's strange that it works interactively but not through PBS.
> >  Perhaps to put this rsh vs. ssh stuff to rest you could try the following:
> >
> > 1)  put the following in your .cshrc file so that it is set on all your
> > nodes:   setenv RSHCOMMAND /usr/bin/ssh
> >
> > 2)  if that doesn't help, just make a soft link (on all nodes) that
> > points /usr/bin/rsh to /usr/bin/ssh
> >
> > Manhui:  why is rsh the default and not ssh for the parallel binaries?
> >  No one uses rsh any more.....
> The current parallel molpro binaries are still built using GA with
> TCGMSG, which is very portable, and the default connection in TCGMSG is
> rsh. We are considering using GA with TCGMSG-MPI in future versions.
> After discussion with Jan, he has found the problem lies in that the HPC
> cluster has two kinds of networks, and is looking for a solution.

Has a solution been found for this problem? I encounter something very similar
with SGE. We compiled molpro2009 and now installed the binary of molpro2010,
but both versions give the following error message when trying to run via SGE:

forrtl: severe (64): input conversion error, unit -5, file Internal Formatted

It works when running interactively on the same node with the same command as
used in the job. Setting "setenv RSHCOMMAND /usr/bin/ssh" and "setenv TCGRSH
/usr/bin/ssh" in .cshrc or in the job script does not make a difference. This
should anyway not be the problem, as I can rsh between nodes.

Best wishes,

   Tanja van Mourik
   Senior Lecturer in Chemistry
   School of Chemistry, University of St. Andrews
   North Haugh, St. Andrews, Fife KY16 9ST, Scotland (UK)

   email: tanja.vanmourik at st-andrews.ac.uk
   web:   http://chemistry.st-and.ac.uk/staffmember.php?id=tvm

   The University of St Andrews is a charity registered
   in Scotland: No SC013532

University of St Andrews Webmail: https://webmail.st-andrews.ac.uk

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