[molpro-user] weird issue with MOLPRO 2010.1 binaries

Manhui Wang wangm9 at cardiff.ac.uk
Tue Sep 21 09:53:13 BST 2010

Dear Jan,

Generally speaking, if molpro binary works on one node of the cluster
locally, it should work on a single node via PBS, too. I have tested it
via PBS on our cluster, and I haven't seen such problem.

Could you check how your PBS works?

For example, if rsh is disabled, when you start binary molpro on head
node but want to run on other node of the cluster like

molpro -N comartin:cfa082:4

This can't work because molpro has to login in the node cfa082 by rsh,
and then runs.

Best wishes

Gershom (Jan M.L.) Martin wrote:
> rsh between nodes is disabled, only ssh is allowed. 
> I am not trying to run across nodes at all, and running interactively on
> one of the nodes works just fine. It's when I try to run a Torque/PBS
> job (again, ON A SINGLE NOTE) that I get this error message. I looked
> again and again at the environments in both cases and do not understand
> what is different.
> Is there any way to tell molpro from the command line "ignore the nodes
> file, I just want to run locally" or something?
> Thanks!
> Jan
> On Mon, Sep 20, 2010 at 4:17 AM, Manhui Wang <wangm9 at cardiff.ac.uk
> <mailto:wangm9 at cardiff.ac.uk>> wrote:
>     Dear Jan,
>     Can you log in other nodes by rsh without password? The default
>     connection is rsh(not ssh) in binary version when it is run across
>     nodes. If you run binary molpro on local node, there is no such
>     requirement.
>     Best wishes,
>     Manhui
> -

Manhui  Wang
School of Chemistry, Cardiff University,
Main Building, Park Place,
Cardiff CF10 3AT, UK
Telephone: +44 (0)29208 76637

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