Traceback (most recent call last): File "/disk2/worker/repository/td/LatticeConstantHexagonalEnergy__TD_942334626465_005/runner", line 458, in a, c, cohesive_energy = get_lattice_constant(symbol, model, maxiter=500) File "/disk2/worker/repository/td/LatticeConstantHexagonalEnergy__TD_942334626465_005/runner", line 149, in get_lattice_constant model, symbols=[symbol, symbol], check_force=False, etol=1e-6 File "/usr/local/lib/python3.6/dist-packages/kim_python_utils/ase/core.py", line 390, in check_if_atoms_interacting return check_if_atoms_interacting_energy(model, symbols, etol) File "/usr/local/lib/python3.6/dist-packages/kim_python_utils/ase/core.py", line 318, in check_if_atoms_interacting_energy model, symbols[0] File "/usr/local/lib/python3.6/dist-packages/kim_python_utils/ase/core.py", line 214, in get_isolated_energy_per_atom energy_per_atom = single_atom.get_potential_energy() File "/usr/local/lib/python3.6/dist-packages/ase/atoms.py", line 674, in get_potential_energy energy = self._calc.get_potential_energy(self) File "/usr/local/lib/python3.6/dist-packages/ase/calculators/calculator.py", line 618, in get_potential_energy energy = self.get_property('energy', atoms) File "/usr/local/lib/python3.6/dist-packages/ase/calculators/calculator.py", line 668, in get_property self.calculate(atoms, [name], system_changes) File "/usr/local/lib/python3.6/dist-packages/ase/calculators/lammpslib.py", line 336, in calculate self.propagate(atoms, properties, system_changes, 0) File "/usr/local/lib/python3.6/dist-packages/ase/calculators/lammpslib.py", line 359, in propagate self.initialise_lammps(atoms) File "/usr/local/lib/python3.6/dist-packages/ase/calculators/lammpslib.py", line 651, in initialise_lammps self.lmp.command(cmd) File "/usr/local/lib/python3.6/dist-packages/lammps.py", line 254, in command raise Exception(error_msg) Exception: ERROR on proc 0: Fix qeq/reax: Incorrect format of param file (src/USER-REAXC/fix_qeq_reax.cpp:220) Command exited with non-zero status 1 {"usertime":0.42,"memmax":62564,"memavg":0}