ISISNeutronMuon / ISISNeutronMuon/MDMC
dlpoly: `numprocs` for mpi set to 1
- Dominant language
- Python
- Stars
- 4
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- Avg merge
- 2d 4h
- Merged PRs (30d)
- 5
Description
Currently the `DLPOLYEngine.run()` method contains a parameter called `numprocs` to specify the number of mpi processes to run DLPOLY with. However, the value of this parameter is never used and instead a hard-coded value of 1 exists: https://github.com/MDMCproject/MDMCv0.2_pilot/blob/735bd97c6622f1b1d8d0fac752bd608587c3f185/MDMC/MD/engine_facades/dlpoly_engine.py#L350
Friendly warning for this issue: under current MPI protocols an MPI process cannot itself spawn another MPI process. I.e. if MDMC is run as an MPI process it cannot call DLPOLY as an MPI process.
Investigate whether this hurdle can be overcome in some clever way.
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