** This directory contains ex2_job_script.pbs, an example PBS job script for running Quantum Espresso
* This directory contains ex2_job_script.pbs, an example PBS job script for running Quantum Espresso
3. Make a copy of the example script and name it ex2_job_script.sbatch
4. Using the previous two slides as an reference, translate the job script from PBS to SBATCH
5. After converting the job script, try to submit it using this command:
...
...
@@ -117,7 +117,7 @@ sbatch ex2_job_script.sbatch
6. If any errors occur when submitting, try to fix the job script and re-submit to test. Feel free to ask for help if you encounter an error you can’t get past.
About this challenge:
* Quantum Espresso is a suite of electron-structure calculation and material modeling tools. The job script and data files used in the challenge are slightly modified for this training, but are meant to demonstrate how you could run these programs on the CADES condos for a real production run.
- Quantum Espresso is a suite of electron-structure calculation and material modeling tools. The job script and data files used in the challenge are slightly modified for this training, but are meant to demonstrate how you could run these programs on the CADES condos for a real production run.
The solution to this challenge is available in the solutions folder under ex2_job_script.sbatch