I am trying to pack fireworks with
rlaunch multi on NERSC cori following the instructions in https://materialsproject.github.io/fireworks/multi_job.html. Each firework includes several TemplateWriterTask, and one final ScriptTask to run LAMMPS simulations. I used the
rlaunch multi <NP/PPJOB> option described in the previous page. The goal is to pack many smaller fireworks into one single multi-node job to reduce the queue time at NERSC.
My problem is that only one LAMPS simulation can be run simultaneously at this moment. I find the TemplateWriterTasks are running in parallel, but the final ScriptTask seems to be blocking each other. The ScriptTask is currently in the form of
srun -n 68 -c 1 --cpu-bind=cores /global/common/cori_cle7/software/lammps/2018.12.12/knl/lmp_cori < in.lmp. My guess is that the
srun command is blocking each other, but I am not sure.
Do you have any suggestions on how to solve the problem? Thanks a lot!