[QE-users] NSCF calculations in parallel

[Dr. Muhammad Jawwad Saif]

Hi,

 

I am running nscf calculations using the following parallel execution
command:

 

mpirun -np 48 pw.x <job.in> job.out

 

This is what I get:

-----------

   Parallel version (MPI & OpenMP), running on      48 processor cores

     Number of MPI processes:                 1

     Threads/MPI process:                    48

 

     MPI processes distributed on     1 nodes

     Waiting for input...

     Reading input from standard input

------------

I am running the job on a cluster. However, if I run the same job on my
desktop (4 cores), it completes earlier.  How can I efficiently use the
cluster resources to run nscf or vc-relax calculations?

Regards,

 

Muhammad Jawwad

Faisalabad University

Pakistan

 

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