[Wien] running wien2k using aprun command at Cray XC40

[Laurence Marks]

1) For lapw0, you do not need to have multiple nid00027:1, you can use
nid00027:24
2) What mpi are you using? BLACS_LIBNAME:mkl_blacs_intelmpi_lp64 is for
Intel mpi (impi library), and will fail with others.
3) Do you have the right fftw (fftw_2) for fftw3?
4) If all you are changing is the WIEN_MPIRUN then you do not need to
recompile.
5) You only need to use such a large number of CPUs for large problems. For
a small problem they will trip all over each other, and it will be slower.
Plus, it kills electrons unnecessarily.

What does just "which lapw0 ; x lapw0 -p" give using a pbs job (which I
think you are using)?

On Sat, Sep 11, 2021 at 10:37 AM venky ch <chvenkateshphy at gmail.com> wrote:

> Prof. Marks,
>
> Thanks for your email. Due to the work from home option here, I am unable
> to catch them personally. However, I may be sure that I can make out the
> job script successfully which generates the .machines file as given below
> (for a total 132 irreducible k-points). Here are the details of the things
> you mentioned.  Please, have a look at them and let me know If i need to
> change anything before re-compile the code.
>

-- 
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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