[Wien] MPI Parallelisation confusion.

[Gavin Abo]

To not use OpenMP, set omp_global:1.  That is according to:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18967.html

Regarding which of the .machines files, you may want to check the 
mailing list archive to learn about the .machines file syntax difference 
between k-point parallel and mpi parallel.

Mailing list archive posts about k-point parallel

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01129.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22747.html

Mailing list archive posts about mpi parallel

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05464.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10367.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09599.html

Kind Regards,

Gavin
WIEN2k user

On 6/19/2024 6:45 AM, Pranjal Nandi wrote:
>
> Dear Members,
>
> Version 23.2
>
> I want to do a calculation with only 1 k point (isolated system) using 
> MPI parallelisation (Not OPENMPI)
>
> This is my first time doing an MPI parallelisation. Hence, I am highly 
> confused after going through the guidebook and the ppts.
>
> Lscpu gives me the information.
>
> CPU(s): 128
>
> On-line CPU(s) list: 0-127
>
> Thread(s) per core: 2
>
> Core(s) per socket: 64
>
> Socket(s): 1
>
> NUMA node(s): 4
>
> echo $OMP_NUM_THREADS gives me as 2.
>
> Which format of the machines files is correct so that I can allow the 
> calculations to use maximum number of nodes ? I am highly confused
>
>  1. granularity:1
>
> 64:localhost  #(later I will change from 64 to 32, 16, 8 , 4 and 2 to 
> check the efficiency)
> omp_global:2
>
>  2. granularity:1
>
> 1:localhost:1  1:localhost:1  1:localhost:1  1:localhost:1 
>  1:localhost:1  1:localhost:1  …….. 64 times (later I will change from 
> 64 to 32, 16, 8 , 4 and 2 to check the efficieny)
> omp_global:2
>
>  3. set OMP_NUM_Threads to 128
>     granularity:1
>
>         128:localhost  #(later I will change from 64 to 32, 16, 8 , 4 
> and 2 to check the efficiency)
>         omp_global:2
>
> Your guidance will be very helpful.
>
> Thank you.
>
> With warm regards,
>
> Pranjal
>
>
>
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