[QE-users] MPI error - root cause and solution

[wenusaras]

Dear QE Users,

I am currently running PWtk scripts in an MPI configuration using the 
following setup:

MPI: Open MPI 4.0.3
PWtk: 2.0
Quantum ESPRESSO: 7.2

Occasionally during the pwtk execution, after the completion of an 
intermediate pw.x run, I encounter the following error:

"
error type  : MPI error
error string: a non-zero exit code. Per user-direction, the job has been 
aborted.
"

This error results in the termination of the entire job before the 
subsequent pw.x runs can be completed.

Interestingly, when I re-run the PWtk script without enabling the 
Restart option, the job completes successfully (i.e., the error is not 
reproduceable).

Could you please provide guidance or suggestions on how to resolve this 
MPI error and ensure that the full job runs to completion on the first 
attempt?

Thank you for your assistance.


-- 
Thank You
Wenusara Satheekshana