Problems Running ORCA Through ASE

ASE
1

Dear Sir/ Madam,

I am encountering a problem when running ORCA through ASE. Every attempt results in the following error:

orca_5_0_4/orca: error while loading shared libraries: liborca_tools_5_0_4.so.5: cannot open shared object file: No such file or directory

I’ve double-checked all the commands in my SLURM job script, and they appear to be correct. Additionally, ORCA runs successfully without ASE, which suggests that the ORCA installation and compilation are correct.

Do you have any insights into what might be causing this issue? It seems that ASE might not be reading the path variables I’ve set in the SLURM job. I’ve attached my main script for your reference. For context, I am using ASE version 3.22.1.

Yours faithfully,

run.py (359 Bytes)

2

Make sure to use export when setting path variables in the script.

You can check how environment variables are “seen” by the script by using import os; print(os.environ); perhaps that will give a clue. You should especially compare PATH and LD_LIBRARY_PATH between your working and failing environments.