[Wien] running wien2k using aprun command at Cray XC40

[Laurence Marks]

If there are 96 instances, that means that aprun is your Cray version of
mpirun. In that case it is what you use when you define the parallel
options (WIEN_MPI_RUN) in WIEN2K_parallel_options (normally when you setup
the codr).

You need to work out how to generate your .machines file. This file tells
the W2k scripts how to split up the tasks for parallel operation. Please
read carefully the section in the user guide on this -- then read it again
at least once more! As part of this you need to know how to submit a job,
and pass options and PATH parameters.

If you just ask your sysadmin "how do I run Wien2k", I am not surprised
that they are not so helpful. What you need to do is sit down with them
with the documentation and perhaps a dosa, and go over what is needed.

As I mentioned before, I don't use a Cray so it is hard to give accurate
advice.


_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Sat, Sep 11, 2021, 06:55 venky ch <chvenkateshphy at gmail.com> wrote:

> Dear Prof.Marks,
>
> The Cray admin here also doesn't know how to run the wien2k on the Cray
> system. I had also run the wien2k job as you suggested after generating a
> .machines file at the service nodes in the same job.
>
> the command used here is "aprun -j 1 -n 96 wien_run.sh" . I think things
> became tougher than earlier.  Please find the attached error files. In the
> error file each line of error repeats 96 times. This means 96 similar
> (serial) jobs are assigned to the 96 cores.
>
>
> ====== wien_run.sh ==
> #!/bin/bash
>
>
> export PATH=$WIENROOT:$PATH
>
> which lapw0 >> output.dat
> x lapw0 -p
> run_lapw -p -NI -i 400 -ec 0.00001 -cc 0.0001
>
> ===================== error file ========
>
> /dev/stdout: Permission denied.
> /dev/stdout: Permission denied.
> /dev/stdout: Permission denied.
> .
> .
> .
> .
> .
> /dev/stdout: Permission denied. (96 lines)
> /var/tmp/pbs.181442.sdb/sh.2nRyZ4: No such file or directory.
> /var/tmp/pbs.181442.sdb/sh.Co8pS7: No such file or directory.
> /var/tmp/pbs.181442.sdb/sh.ui6kj1: No such file or directory.
> .
> .
> .
> .
> .
> mv: cannot stat '.tmp': No such file or directory
> .
> .
> .
> grep: *scf1*: No such file or directory
> .
> .
> .
> grep: lapw2*.error: No such file or directory
> .
> .
> .
> mv: cannot move '.tmp' to 'test7.dayfile': No such file or directory
> /dev/stdout: No such file or directory.
> .
> .
> .
> .===========
>
> ==========test7.dayfile ====
>
>
> >   stop error
>
> >   stop error
>
> >   stop error
>
> >   stop error
>
> >   stop error
>
> >   stop error
>
> >   stop error
>
> >   stop error
>
> >   stop error
>
> >   stop error
>
> >   stop error
>
> >   stop error
>
> >   stop error
>
> >   stop error
>
> ============
>
> Please someone help me to run the wien2k on the Cray system.
>
> thank you
>
> with best regards.
> Venkatesh
> Postdoctoral Fellow,
> Department of Instrumentation and Applied Physics
> IISc Bangalore, India
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