[Wien] Parallel execution of SCF cycle

[Calum Cunningham]

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)?


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