[Wien] parallel under sge environment

[zhaoyh]

Dear Prof. Blaha,

Thanks for your reply. 

"I cannot use ssh" means that this supercomputer doesn't allow users to
log in to the compute node directly. I have consulted the admin already.
He just ask me to use sge script to submit job. The attachment is the
sge script used to submit a PWSCF job.

I also have tried "ssh-keygen -t rsa", and copy the public key to
authorized-key. However, it still prompts me to input the password of
the compute node when using "ssh node1.........".

In fact, I just want to use wien2k under the k-points paralleling, not
the mpi-version, because the cell contains only about forty atoms. 

Any suggestion is grateful.

Regards,

yonghong
On Tue, 2010-04-20 at 08:12 +0200, Peter Blaha wrote:
> 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
> >
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 

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