Command line arguments

When launching a LAMMPS simulation, the general command

mpirun <mpi_args> <lmp_exec> <lmp_args>

is executed. mpi_args usually contains the flag -n <num_procs>, and -hostfile hostfile is added if activate_virtual=True (see Activate virtual cores). For the LAMMPS command line arguments lmp_args, the flag -in <lmp_exec> is always included, with lmp_exec being the LAMMPS executable. How to pass custom MPI and LAMMPS arguments is described below.

MPI arguments

MPI arguments can be passed as a dictionary to the run-method:

mpi_args = {'-display-allocation': None,
            '-do-not-launch': None,
            '--timeout': 600}

sim.run(num_procs=4, lmp_exec="lmp", mpi_args=mpi_args)

LAMMPS arguments

lammps-simulator can take a dictionary of LAMMPS arguments as input:

lmp_args = {'-sf': 'kokkos'}

sim.run(num_procs=4, lmp_exec="lmp", lmp_args=lmp_args)