[molpro-user] weird issue with MOLPRO 2010.1 binaries

Manhui Wang wangm9 at cardiff.ac.uk
Tue Sep 21 17:43:42 BST 2010


Kirk Peterson wrote:
> Hi Jan,
> 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.


> regards,
> Kirk
> On Sep 20, 2010, at 10:24 AM, 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
>> -
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Manhui  Wang
School of Chemistry, Cardiff University,
Main Building, Park Place,
Cardiff CF10 3AT, UK
Telephone: +44 (0)29208 76637

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