Describe the bug
When running directed rotor jobs with the brute force (opt & sp) keywords, arc submits all jobs at once, and not checking convergence. This leads to issues with the queue getting over-filled, (which leads to jobs not running, and in general impolite towards other users), and (since jobs are not checked and deleted), the files generated by one job is enough to reach disk quota.
How to reproduce
Run jobs with any lot and with species with > 1 torsions:
species:
- label: your spc
smiles: your spc
directed_rotors:
brute_force_sp:
- - all
Expected behavior
Either define how many jobs can run simultaneously, or run them one by one.1
Describe the bug When running directed rotor jobs with the brute force (opt & sp) keywords, arc submits all jobs at once, and not checking convergence. This leads to issues with the queue getting over-filled, (which leads to jobs not running, and in general impolite towards other users), and (since jobs are not checked and deleted), the files generated by one job is enough to reach disk quota.
How to reproduce Run jobs with any lot and with species with > 1 torsions:
Expected behavior Either define how many jobs can run simultaneously, or run them one by one.1