25 April 2022 0 8K Report

Recently I had started learning how quantum espresso works on a supercomputer.

But I am still confused about setting the environment path and working with pw.x.

I had a pre-installed version of QE and MPI in my system so I am using those.

After submitting the job I get an error stating "/home/apps/quantum_espresso_6.4.1/bin/pw.x: error while loading shared libraries: libmkl_scalapack_lp64.so: cannot open shared object file: No such file or directory"

Attached below is my input and error file for reference.

Similar questions and discussions