bctapia / pysimm

python simulation interface for molecular modeling
https://pysimm.org
MIT License
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Parallelization in mc_md.py #1

Closed bctapia closed 1 year ago

bctapia commented 1 year ago

The current method of passing np to mpiexec through a dictionary entry (e.g. 'np': 40) into md_props does actually pass the value into sim.run() as required. Thus, the code always runs in serial. Current quick fix is editing source code to sim.run(np=40, prefix='mpiexec') but this is not flexible