lh59281

Hello, it's running on an HPC cluster via Slurm, kicked off thusly: ``` #!/bin/bash #SBATCH -N1 -n50 --time=24:00:00 --mem=200GB module load qcxms pqcxms -j 50 -t 1 ``` It SIGABRTs...

OK thanks! The q-batch approach looked like it was written for torque or PBS initially so I thought it might be easier to approach it from a different angle. Especially...

@tobigithub thanks for the info! We're running enterprise grade equipment (HPE compute nodes with AMD Epycs) so I'm not too worried if we blow up an SSD. I'm just happy...

- We've got metrics via prometheus/node_exporter and so far it's not been an issue, I think the researcher is just running small/short runs. Our other chemists use Gaussian 16 which...