Submission of benchmarks

After all benchmark systems are generated, you can also use MDBenchmark to submit these to the queuing system on your HPC. We currently support submission to Slurm, SGE and LoadLeveler.

Submitting all generated benchmarks

To submit all generated benchmarks that are recursively found starting in the current directory, use:

mdbenchmark submit


mdbenchmark submit will currently submit all benchmarks in the current folder and its subdirectory without confirmation. Use the --directory option to limit this behavior.

Submitting specific benchmarks separately

If you do not want to submit all benchmark systems at once, you can submit them separately with the --directory option. Simply define the relative path to the given directory:

mdbenchmark submit --directory draco_gromacs/2016.4-plumed2.3

Force submitting jobs that were already submitted once

If your jobs were already submitted, but you want to resubmit them once more, you can do so with the --force option:

mdbenchmark submit --force