[QE-users] NSCF calculations in parallel

Dr. Muhammad Jawwad Saif jawwadsaif at gcuf.edu.pk
Sat Jan 19 15:23:08 CET 2019



I am running nscf calculations using the following parallel execution


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?



Muhammad Jawwad

Faisalabad University



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