[Wien] Parallel execution of SCF cycle

[Laurence Marks]

Check by doing "echo $WIEN_MPIRUN". If this comes up blank or something
different from what we said then it MUST be added to parallel_options. If
it is not there then Wien2k was not installed correctly, from the sounds of
it by someone else. If that is the case then there may be many other things
odd....

N.B., I do not understand why you can add something to
$WIENROOT/parallel_options and not change $WIENROOT/lapw1para_lapw.


On Wed, Feb 1, 2023 at 9:01 AM Calum Cunningham <Calum.Cunningham at uknnl.com>
wrote:

> I have added the “setenv WIEN_MPIRUN …” line to
> $WIENROOT/parallel_options. Is this the correct thing to do?
>
>
>
> Note I have not yet been able to test Peter’s new lapw1para_lapw script
> because I am waiting for the cluster administrators to make the change (I
> do not have the right permissions).
>
>
>
> Best wishes,
>
> Calum
>
>
>
>
>
> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> *On Behalf Of *Laurence
> Marks
> *Sent:* 01 February 2023 13:19
> *To:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> *Subject:* Re: [Wien] Parallel execution of SCF cycle
>
>
>
> In addition to what Peter said in his last post, does your
> parallel_options now have (as he said in an earlier post):
>
>
>
> setenv WIEN_MPIRUN "mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_"
>
>
>
> Or, did you define this somewhere else in your installation such as
> .bashrc (using export)?
>
>
>
>
>
> --------------------------------------------------------------------------
>
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>
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-- 
Professor Laurence Marks
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
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