[ase-users] Problem with ionic relaxation in dacapo over >1 machines and RedHat 5

[Berit Hinnemann]

Dear Dacapo and ASE users,

I have a problem with RedHat 5.2, when trying to run a dacapo calculation 
including ionic relaxation. The example script (CO in a box) is attached 
and I also attach the dacapo run script and hostfile (I am manually 
running mpi calculations before trying it out in the queue system).

I observe the following:
When I run this calculation on one machine (in this case HTDFT013) it runs 
without errors and completes the ionic relaxation steps.
If I start the calculation on another machine (the calculation itself will 
still run on HTDFT013 due to hostfile) the calculation stops when taking 
the first ionic step with the error message

Traceback (most recent call last):
>  File "./script15687.py", line 8, in ?
>    s.connect(("",16712))
>  File "<string>", line 1, in connect
> socket.error: (111, 'Connection refused')
 
Has anybody had problems with dacapo and python sockets on RedHat 5? I 
have never seen this problem on RedHat 4.
 
I would be grateful for any input. Thanks a lot, Berit


Berit Hinnemann
Research Scientist | Characterization Department | Research & Development 
Haldor Topsøe A/S
Nymøllevej 55
DK-2800 Kgs. Lyngby
Phone: +45 4527 2130 (direct)
Haldor Topsøe is market leading within heterogeneous catalysis and 
supplies catalysts and process design for oil refineries, chemical plants 
and the energy sector. The environment plays an important role in Topsøe's 
research and production, and through the introduction of new catalysts and 
technologies the company supports a more sustainable use of the world's 
resources. Annual revenues total DKK 3.5 billion generated by our 1,700 
dedicated employees. For additional information please see our web site 
www.topsoe.com


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