[Wien] Parallel execution of SCF cycle

Peter Blaha peter.blaha at tuwien.ac.at
Wed Feb 1 18:10:58 CET 2023 

> Laurence, in response to your query: "echo $WIEN_MPIRUN" came up blank, 
> but I have added the necessary line to parallel_options, and as I say it 

That's ok. WIEN_MPIRUN is not known by the regular shell (would have to 
be added in .bashrc), but the *para_lapw scripts read it directly from 
parallel_options.


> is now working fine. I believe that, in combination with Peter’s 
> modified lapw1para_lapw script, has solved the issues I was having.
> 
> Best wishes,
> 
> Calum
> 
> *From:*Wien <wien-bounces at zeus.theochem.tuwien.ac.at> *On Behalf Of 
> *Laurence Marks
> *Sent:* 01 February 2023 15:06
> *To:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> *Subject:* Re: [Wien] Parallel execution of SCF cycle
> 
> 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 <mailto: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
>     <mailto: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
>     <mailto: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
> 
>         Phone: +43-1-58801-165300
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> 
> -- 
> 
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu 
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
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