[Wien] ** testerror: Error in Parallel LAPW

[Laurence Marks]

With apologies to Lukasz and Miro, there are some inaccurate statements
being made about how to use Wien2k in parallel -- the code is more complex
(and smarter). Please read carefully section 5.5 in detail, the read it
again. Google what commands such as ssh, srun, rsh, mpirun do.

If your cluster does not have ssh to the slurm allocated nodes, then try
and get your admin to read section 5.5. There are ways to get around
forbidden ssh, but you need to understand computers first.

---
Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Thu, Jun 22, 2023, 00:23 pluto via Wien <wien at zeus.theochem.tuwien.ac.at>
wrote:

> Dear Miro,
>
> On my cluster it works by a command
>
> salloc -p cluster_name -N6 sleep infinity &
>
> This particular command allocates 6 nodes. You can find which ones by
> squeue command. Then passworless to these nodes is allowed in my
> cluster. Then in .machines I include the names of these nodes and things
> work.
>
> But there is a big chance that this is blocked in your cluster, you need
> to ask your administrator.
>
> I think srun is the required command within the slurm shell script. You
> should get some example shell scripts from your administrator or
> colleagues who use the cluster.
>
> As I mentioned in my earlier email, Prof. Blaha provides workarounds for
> slurm. If simple ways are blocked, you will just need to implement these
> workarounds. It might not be easy, but setting up cluster calculations
> is not supposed to be easy.
>
> Best,
> Lukasz
>
>
>
>
> On 2023-06-21 22:58, Ilias Miroslav, doc. RNDr., PhD. wrote:
> > Dear all,
> >
> >  ad:
> >
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22588.html
> > [1]
> >
> >  " In order to use multiple nodes, you need to be able to do
> > passwordless ssh to the allocated nodes (or any other command
> > substituting ssh). "
> >
> >  According to our cluster admin, one  can use (maybe) 'srun' to
> > allocate and connect to a batch node.
> > https://hpc.gsi.de/virgo/slurm/resource_allocation.html [2]
> >
> >  Would  it possible to use  "srun" within Wien2k scripts to run
> > parallel jobs please ?  We are using common disk space on that
> > cluster.
> >
> >  Best, Miro
> >
> >
> > Links:
> > ------
> > [1]
> >
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22588.html
> > [2] https://hpc.gsi.de/virgo/slurm/resource_allocation.html
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