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

[Gavin Abo]

a) Don't confuse a thread and a CPU (e.g. with multiple processor 
cores): 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18964.html

b) I suggest you search the mailing list archive, there is probably many 
good examples that have been posted in the past. For example, one of 
many that came up in a search: 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18967.html

c) I see "export OMP_NUM_THREADS=10" in your .bashrc.  I don't see a 
mention of what CPU you are using.  Each CPU would need to support more 
than 1 thread.  If each CPU only supports 1 thread, you should not use 
more than OMP_NUM_THREADS=8 for the 8 CPU that you have.  I guess you 
are not using a .machines file as you did not provide one.  If you are 
using a .machines file, the OMP_NUM_THREADS in your .bashrc might not be 
important.  As I recall, if you have omp_global in your .machine it will 
override what is in .bashrc unless you have removed that line (e.g., if 
the omp_global line is placed there by default by w2web [1] from the 
template).

[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10767.html

On 12/11/2019 11:04 PM, shamik chakrabarti wrote:
> 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 <mailto: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
>     <mailto:blaha at theochem.tuwien.ac.at>   WIEN2k: http://www.wien2k.at
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>
>
> -- 
> Dr. Shamik Chakrabarti
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