[Wien] Parallel execution of SCF cycle

Wed Feb 1 17:46:24 CET 2023

Laurence and Peter,

Thanks very much for your help with this. It now seems to be working OK - I've now ran several SCF cycles to completion on 16 cores, which is very promising.

I will need to do some more checks to ensure that the results are correct and all of lapw0/lapw1/lapw2 are behaving properly, but for now I am very happy that it's doing something!

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 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)?

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Professor Laurence Marks
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Northwestern University
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