High Disk I/O due to parallel runs.

[dsvatunek]

Hi,

we are just getting into autodE and we are experimenting with some bigger molecules and using HF-3c in ORCA has the low_opt method. We use 20 cores. From what I can tell it selected 30 conformers to do the low_opt and runs them in parallel.

The problem here is that this just slams our SSD which is becoming the limiting factor here and I would estimate is slowing down the whole thing by a factor of 4 at least. Is it somehow possible to run the low_opt in serial but with more cores on a single job? This should be much more efficient in such a case. In particular since ORCA 6 also seems to prefer writing/reading to/from disk rather than storing in memory...

Dennis

[t-young31]

Hi @dsvatunek

Unfortunately it's not a config option, but should be easy to patch and have a minimum number of cores per opt process >1 in the conformer optimisations. It's set

autodE/autode/conformers/conformers.py

Line 272 in 6a6eebe

n_cores_pp = max(Config.n_cores // len(self), 1)

Happy to add it do the Config if it's going to be useful