[lammps-step]
# How many cores to use for LAMMPS.  Set to 1 to use only the serial
# version of LAMMPS. LAMMPS will try to choose a reasonable number of
# cores based on the size of the system and other parameters. The
# option 'lammps-atoms-per-core' can be used to tune this estimate.
#
# The default is 'available', meaning use all the cores available to
# the calculation if that makes sense based on the type of
# calculation. Otherwise you can give a number here. Note that the
# [DEFAULT] section may override the default.

# ncores = available

# The optimal number of atoms per core. You may wish to change this if
# you consistently use expensive potentials, or have e.g. GPUs. The
# default is 1000.

# lammps-atoms-per-core = 1000

# Whether to write local HTML files for the graphs, etc. generated so
# they can be viewed without the SEAMM Dashboard.

# html = False

#
# SEAMM picks up the environment variables such as SLURM_NTASKS, strips the
# prefix from them and replaces any instances in the command line that are
# enclosed in braces. Hopefully this lets you construct the correct command
# line.
#
# The LAMMPS installer does not handle these variables! They are here
# just in case!

# lammps-serial = lmp_serial
# lammps-mpi = lmp_mpi
# mpiexec = mpiexec

# Optional command-line arguments for LAMMPS. These are usually used with accelerators
# such as Kokkos or GPU to automatically apply the accelerator. Again there is a normal
# and GPU version

# cmd-args = -k on -sf kk
# gpu-cmd-args = -k on g {ngpus} -sf kk -pk kokkos gpu/aware on newton on neigh full neigh/thread on neigh/transpose off comm device

