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aiida-nims-scheduler

AiiDA plugin of NIMS supercomputer scheduler

Installation

git clone https://github.com/atztogo/aiida-nims-scheduler .
cd aiida-nims-scheduler
pip install -e .
verdi daemon restart
verdi plugin list aiida.schedulers  # should now show nims_scheduler

For development,

pip install -e .[pre-commit,testing]  # install extra dependencies
pre-commit install  # install pre-commit hooks
pytest -v  # discover and run all tests

Usage

Parameters in job_resource are defined at NodeNumberJobResource in aiida-core as follows:

_default_fields = (
    'num_machines',
    'num_mpiprocs_per_machine',
    'num_cores_per_machine',
    'num_cores_per_mpiproc',
)

With these parameters, header part of a job script is given by

#QSUB2 core {num_machines * num_cores_per_machine}
#QSUB2 mpi {num_machines * num_mpiprocs_per_machine}
#QSUB2 smp {num_cores_per_mpiproc}

When num_cores_per_machine is unspecified, num_mpiprocs_per_machine is used instead of num_cores_per_machine. #QSUB2 smp line becomes blank unless specified num_cores_per_mpiproc.

For example, job resources are set by

builder.options = Dict(dict={'resources': {'num_machines': '1',
                                           'num_mpiprocs_per_machine': 48},
                             'max_wallclock_seconds': 3600 * 10})

Repository contents

License

MIT

Contact

atz.togo@gmail.com

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