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Included in this repository are NAMD job submission scripts for both IBM_jsrun and Slurm job management systems.
IBM_jsrun dir: In this dir there is an optimized script for submitting NAMD jobs for system sizes of ~500,000 ATOMS. As well as a wrapper for submitting multiple jobs in a dependent series.
Slurm: In this dir there are job submission scripts that utilize the asinghar gpus as well as sripts that use agave's parallel nodes.