[Wien] All cpus are not running for a single calculation

[Peter Blaha]

How have you set OMP_NUM_THREAD and how did you run the calculations.

In WIEN2k_19 the proper way is to set omp_global:2 (or 4,..) in .machines

In addition: How did you compile wien2k ? Our default options in 
siteconfig set "openmp" and you get multi-threaded executables. If you 
use your own switches, you may have created a single-thread program and 
will never see more than 100%.



On 12/11/19 1:46 PM, shamik chakrabarti wrote:
> Dear Sir,
> 
>            We are running simulation in a work station having 16 cpu. We 
> have tried to run all the cpu by setting OMP_NUM_THREAD = 2,4,8,16. 
> However, it is seen that only one cpu is running ( showing 100 % while 
> typing top command in the terminal)  for a single calculation. If we run 
> 4 calculations together each task is running in a single cpu (total 4 
> cpu, showing 100% 100% 100% 100%) . If we want to run all the cpu for a 
> single calculation (showing 1600% for a single calculation) what should 
> we have to do?
> 
> Any response in this regard will be helpful for us. Thanks in advance.
> 
> with regards,
> 
> -- 
> Dr. Shamik Chakrabarti
> 
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------