[Wien] Installation of wienk

[Israel Omar Perez Lopez]

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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