[xtb-step]
# How many cores to use for xTB.  Set to 1 to use only the serial
# version of xTB. xTB 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 = 4

# 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 25.

atoms-per-core = 25
