[molpro-user] running 2008.1 under torque and MOAB

Paul Hatton p.s.hatton at bham.ac.uk
Mon Apr 6 15:52:08 BST 2009

Can anyone advise me please? 

At Molpro2008 I can't even get a single-core job to run *in our batch
system (Torque/MOAB)* on our large (1500-core) AMD 64-bit Opteron dual
processor/dual core Scientific Linux 5 cluster. I can run a single-core
job OK on a logon node and also when I ssh to a worker node (we don't
let users do this), but when I submit a batch job, either interactively
(qsub -I) or as a non-interactive batch job I get a 'Connection refused'
error. See the attached input file, job submission file which is run

qsub batch-job

and output file. Does any of this look at all familiar?

Discussion on the Molpro lists suggest that this may be something to do
with us not allowing rsh, but I don't understand why it's OK when I ssh
onto a node then issue the molpro command but not in the batch system.
What I need to know is exactly what command is leading to the
'Connection refused' error but I don't think I can get that (can I?).

Molpro 2006 was OK, but we built that along with Global Arrays (with
some difficulty) from source whereas this is running the pre-compiled
binary Version 2008.1 for architecture Linux/amd64, standard code, mpp
(Patchlevel 5). I have a feeling I'll have to build this but that
involves Global Arrays and such like which fill me with foreboding.

Any help gratefully received.

Paul Hatton
High Performance Computing and Visualisation Specialist
IT Services, The University of Birmingham
Ph: 0121-414-3994  Mob: 07785-977340  Skype: P.S.Hatton
[Also Technical Director, IBM Visual and Spatial Technology Centre]
[and Service Manger, Birmingham Environment for Academic Research]
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