| slurm-example | |
| ============= | |
| This directory contains an example for running BoltzGen on SLURM. | |
| The approach we use is to launch a job array that runs many single-GPU jobs. Each job calls "boltzgen run" to go through all pipeline steps (design generation, refolding, etc.) for a small number of designs. After all the jobs have completed, on a login node we use "boltzgen merge" to merge all individual task results together, then "boltzgen run --steps filtering" to apply | |
| filters to the combined set. | |
| Note that other parallelization strategies could also work here. In particular, the individual BoltzGen pipeline steps (e.g. design generation, refolding) support | |
| parallelization across multiple GPUs within the step. | |
| You will need to modify [run.sh](run.sh) and probably also [run_job_array.slurm](run_job_array.slurm) for your site and analysis task. | |
| After you've made your modifications, you can run: | |
| ``` | |
| $ bash run.sh submit | |
| ``` | |
| To submit the job array. | |
| After that has finished, you can run: | |
| ``` | |
| $ bash run.sh process | |
| ``` | |
| to merge and filter the results. |