How to represent an MPI component in the package configuration?

[robertsawko]

How does ST4SD support distributed memory parallelism? I am trying to encode within the IR the following command:

mpirun -np 4 lmp_mpi < in.deck

I was hoping to specify just the executable lmp_mpi and expect ST4SD to add mpirun or another launcher as appropriate. I came up with the following example, but when running locally I see only a single process being spawned:

name: RunLAMMPS
  command:
    executable: "lmp_mpi"
    arguments: "< in.deck"
  references:
    - "spec/in.deck:copy"
    - "spec/other.fs:copy"
  resourceRequest:
    numberProcesses: 4

I am expecting to run this on Slurm/LSF compute clusters or locally. Please advise.

[VassilisVassiliadis]

@robertsawko if you configure the component to use the LSF backend by setting

resourceManager:
  config:
    backend: lsf
  lsf:
   queue: $the name of the queue

this should work as expected. ST4SD will auto-inject the mpirun executable (using this method: https://github.com/st4sd/st4sd-runtime-core/blob/3249d96a5a7bc9e8fd1bafe142faeca32e28fcf6/python/experiment/model/executors.py#L332-L351 to discover the location of mpirun)

At the moment we're ignoring resourceRequest for tasks that use the local backend.