Succeeds with `--size 7`, fails with `--size 8`

test_asap_crash.py

from __future__ import print_function

import numpy as np

import argparse
from ase.units import kB, fs
from ase.build import fcc111

from asap3 import EMT
from asap3.md.langevin import Langevin

parser = argparse.ArgumentParser()
parser.add_argument('--size', default=2, type=int)

args = parser.parse_args()

# Generate a structure
atoms = fcc111('Au', size=(args.size, args.size, args.size), vacuum=10.0)

# Attach a calculator
atoms.set_calculator(EMT())
dyn = Langevin(atoms, timestep=5.0*fs, temperature=300*kB, friction=1e-1)

# Run an MD step
dyn.run(10)

# Done
n_atoms = atoms.get_number_of_atoms()
print('Completed with {} atoms'.format(n_atoms))