[Wien] parallel under sge environment

[Peter Blaha]

What does it mean: "I cannot use ssh".
You need to describe your procedure and the error message in much more 
detail.

-----------------------------------------------------------
It depends on your cases, if you want to use k-parallel or mpi-parallel 
versions.
For small cases (less than 20-40 atoms) the mpi-version is completely 
useless!!! It may even run faster on one node than on 16.

You have to follow the previous advise:

Ask your computing center if ssh is possible and how one can do it.

You may need to generate ssh-keys  (ssh-keygen -t rsa)
and copy the public key into "authorized_keys".

if ssh is really not possible (I doubt that!), install WIEN2k with the 
option "shared memory" in siteconfig.
Then you can at least use all 4-8 cores of one node (if your hardware 
has dual quadcore nodes) for k-parallel runs.

Just to be sure: Most likely you cannot ssh from the fronend (where you 
login) to the compute nodes, so you need to put the run_lapw -p into 
your script.

Maybe you need some additional switches in your job script to get a 
proper environment.....


Am 19.04.2010 21:39, schrieb zhaoyh:
> Dear Blaha,
>
> I want to use wien2k in a supercomputer which uses sge batch submission
> system. I can use sge variable $PE_HOSTFILE to get the name of the
> computing nodes, and then write the correct .machines file. However, I
> cannot use ssh or rsh to log in the computing nodes then I cannot
> execute run_lapw which include "rsh/ssh node...." command.
>
> Would you please help me?
>
> Regards,
>
> Yonghong Zhao
>
>
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-- 
Peter Blaha
Inst.Materialchemie, TU Wien
Getreidemarkt 9
A-1060 Vienna
Austria