RuntimeError: Job process returned error code 1 Traceback (most recent call last): File "/usr/local/bin/run_openkim_job.py", line 546, in execute_in_place(runner, runner_driver, subject, subject_driver, env) File "/usr/local/bin/run_openkim_job.py", line 396, in execute_in_place raise RuntimeError(f"Job process returned error code {retcode}") RuntimeError: Job process returned error code 1 output/pipeline.stdout: ----------------------- BFGS: 2 15:48:36 0.000000 0.001241BFGS: 3 15:48:36 0.000000 0.001241BFGS: 4 15:48:36 0.000000 0.001533BFGS: 5 15:48:36 0.000000 0.001460BFGS: 6 15:48:36 0.000000 0.001533BFGS: 7 15:48:36 0.000000 0.001314BFGS: 8 15:48:36 0.000000 0.001533BFGS: 9 15:48:36 0.000000 0.001679BFGS: 10 15:48:36 0.000000 0.001606BFGS: 11 15:48:36 0.000000 0.001679BFGS: 12 15:48:36 0.000000 0.001825BFGS: 13 15:48:36 0.000000 0.001825BFGS: 14 15:48:36 0.000000 0.001679BFGS: 15 15:48:36 0.000000 0.001606BFGS: 16 15:48:36 0.000000 0.002117BFGS: 17 15:48:37 0.000000 0.002044BFGS: 18 15:48:37 0.000000 0.002190BFGS: 19 15:48:37 0.000000 0.002117BFGS: 20 15:48:37 0.000000 0.002190BFGS: 21 15:48:37 0.000000 0.002409 output/pipeline.stderr: ----------------------- File "../../td/EquilibriumCrystalStructure__TD_457028483760_002/runner", line 142, in forces = atoms.get_forces() File "/usr/local/lib/python3.8/dist-packages/ase/atoms.py", line 787, in get_forces forces = self._calc.get_forces(self) File "/usr/local/lib/python3.8/dist-packages/ase/calculators/abc.py", line 30, in get_forces return self.get_property('forces', atoms) File "/usr/local/lib/python3.8/dist-packages/ase/calculators/calculator.py", line 502, in get_property self.calculate(atoms, [name], system_changes) File "/usr/local/lib/python3.8/dist-packages/ase/calculators/lammpslib.py", line 357, in calculate self.propagate(atoms, properties, system_changes, 0) File "/usr/local/lib/python3.8/dist-packages/ase/calculators/lammpslib.py", line 463, in propagate self.lmp.command('run %d' % n_steps) File "/usr/local/lib/python3.8/dist-packages/lammps/core.py", line 618, in command self.lib.lammps_command(self.lmp,cmd) File "/usr/local/lib/python3.8/dist-packages/lammps/core.py", line 49, in __exit__ raise self.lmp._lammps_exceptionException: ERROR on proc 0: Neighbor list overflow, boost neigh_modify one (src/npair_full_bin_atomonly.cpp:87Command exited with non-zero status 1{"realtime":4.15,"usertime":6.65,"systime":21.96,"memmax":128148,"memavg":0} output/kim.log: --------------- 2024-05-14:15:48:36MDT * 0 * information * 0x3675270 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2024-05-14:15:48:36MDT * 1 * information * 0x3675270 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_Collections'.2024-05-14:15:48:36MDT * 2 * information * 0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x3675270'.2024-05-14:15:48:36MDT * 3 * information * 0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2024-05-14:15:48:36MDT * 0 * information * 0x3675270 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2024-05-14:15:48:36MDT * 0 * information * 0x36768c0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2024-05-14:15:48:36MDT * 1 * information * 0x36768c0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x3675270_Collections'.2024-05-14:15:48:36MDT * 2 * information * 0x3675270_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x36768c0'.2024-05-14:15:48:36MDT * 3 * information * 0x3675270_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2024-05-14:15:48:36MDT * 1 * information * 0x3675270 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2024-05-14:15:48:36MDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x3675270'.2024-05-14:15:48:36MDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.2024-05-14:15:48:36MDT * 0 * information * 0x3675270 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2024-05-14:15:48:36MDT * 0 * information * 0x3675770 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2024-05-14:15:48:36MDT * 1 * information * 0x3675770 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x3675270_Collections'.2024-05-14:15:48:36MDT * 2 * information * 0x3675270_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x3675770'.2024-05-14:15:48:36MDT * 3 * information * 0x3675270_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2024-05-14:15:48:36MDT * 1 * information * 0x3675270 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2024-05-14:15:48:36MDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x3675270'.2024-05-14:15:48:37MDT * 0 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.