[molpro-user] weird issue with MOLPRO 2010.1 binaries

Reuti reuti at staff.uni-marburg.de
Tue Sep 28 19:25:26 BST 2010


Am 27.09.2010 um 22:12 schrieb Tanja van Mourik:

> 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:

I run both self compiled versions w/o problems inside SGE. But in all cases I used Open MPI (--with-sge) as transport (either native or for GA's TCGMSG). I used the Portland compilers though.

-- Reuti

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