[Wien] Installation of wienk

[Laurence Marks]

Please read the user guide, specifically section 5.4.4. The format you have
used appears to be incorrect.

On Tue, Aug 20, 2019 at 5:00 AM Israel Omar Perez Lopez <
israel.perez at uacj.mx> wrote:

> Dear mailing list
>
>
> I have a virtual machine with 20 cores running in linux mint (linux
> recognizes that the computer has 20 cores divided in two nodes 10 each,
> however, there is only one physical node). How can I use Wien2k to do
> parallel calculations in a virtual machine so the parallelization uses the
> 20 cores. As far as I know, wien2k 19.1 has three modes of parallelization:
> MPI, k-point and OMP (according to the UG only for computers with less than
> 8 cores). I have already installed intel parallel studio 2019 and wien2k
> but when I do the userconfig the system only detects one processor for the
> variable OMP_THREAD (instead of 20 cores). Since it is only one machine,
> what is the best configuration in the .machines file to use the 20 cores?
> Based on the UG I have tried three configurations for TiC in .machines: 1)
> localhost:20, 2) MPI parallelization implemented as: localhost, localhost,
> ....localhost 20 times, and 3) k-point implemented as:
>
> localhost
>
> localhost
>
> ....
>
> 20 times
>
>
> For the first and second case, the computations do not stop, it does not
> even compute lapw0, so I have to cancel the job with cancel_lapw. For the
> third case the calculations are carried out, but it seems that the 20 cores
> do not work at the same time, they work one after another and at the end,
> the calculations take longer than in series. I checked this with testpara1.
>
>
> I would be glad if you could give a helpful comment on how to use the 20
> cores in this machine.
>
>
> Regards
>
>
> Dr. Israel Pérez
>
> Institute of Engineering and Technology
>
> Department of Physics and Mathematics,
>
> Universidad Autónoma de Ciudad Juárez
>
> Av. del Charro 450 Nte., Col. Partido Romero,
>
> Ciudad Juárez, Juarez Chihuahua. Mexico C. P. 32310
>
> Tel: +52 (656) 688 4887
>
>
> National Council of Science and Technology
>
> Insurgentes Sur No. 1582,
>
> Col. Crédito Constructor,  C.P. 03940
>
> Del. Benito Juárez, México D. F.
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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