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

[shamik chakrabarti]

Dear Sir,

             I am sending the .bashrc file herewith this mail. for your
consideration. I have used the same configuration for a workstation having
8 cpus & all the cpus are running fine there.

Looking forward to hearing from you.

with regards,

On Wed, 11 Dec 2019 at 20:37, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> 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
> >
> >
> > _______________________________________________
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> >
>
> --
>
>                                        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
> --------------------------------------------------------------------------
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-- 
Dr. Shamik Chakrabarti
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