[Wien] MPI Parallelisation confusion.

[Pranjal Nandi]

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


  1.  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



  1.  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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