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: ----------------------- [0.21599147 0.55679927 0.73568059] [0.13113948 0.67933643 0.76865246] [0.89090267 0.84619904 0.00384722] [0.75922394 0.93395134 0.02675598] [0.66531413 0.8736008 0.9548428 ] [0.63751748 0.40288302 0.0141446 ] [0.6730905 0.25295303 0.00395875] [0.80214095 0.28097109 0.94360373] [0.86031331 0.57678436 0.74323895] [0.68560641 0.72651792 0.83790317] [0.95509644 0.7220556 0.87699216] [0.65797165 0.47159802 0.84720224] [0.75990161 0.60899813 0.98242589] [0.76213982 0.45099375 0.93555499] [0.7932301 0.75216418 0.92790703] [0.99681435 0.58119598 0.8169475 ] [0.68087598 0.59334418 0.76832623]]spacegroup = 19cell = [[8.7729, 0, 0], [0, 9.5062, 0], [0, 0, 14.8974]]========================================= output/pipeline.stderr: ----------------------- 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 500, in get_property self.calculate(atoms, [name], system_changes) File "/usr/local/lib/python3.8/dist-packages/ase/calculators/lammpslib.py", line 356, in calculate self.propagate(atoms, properties, system_changes, 0) File "/usr/local/lib/python3.8/dist-packages/ase/calculators/lammpslib.py", line 379, in propagate self.initialise_lammps(atoms) File "/usr/local/lib/python3.8/dist-packages/ase/calculators/lammpslib.py", line 657, in initialise_lammps self.lmp.command('boundary ' + self.lammpsbc(atoms)) File "/usr/local/lib/python3.8/dist-packages/lammps/core.py", line 581, 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: Boundary command after simulation box is defined (src/input.cpp:1366)Command exited with non-zero status 1{"realtime":76.78,"usertime":86.48,"systime":41.12,"memmax":214732,"memavg":0} output/kim.log: --------------- 2023-04-07:12:38:09CDT * 0 * information * 0x29dc2a0 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-07:12:38:09CDT * 1 * information * 0x29dc2a0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_Collections'.2023-04-07:12:38:09CDT * 2 * information * 0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x29dc2a0'.2023-04-07:12:38:09CDT * 3 * information * 0_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-07:12:38:09CDT * 0 * information * 0x29dc2a0 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-07:12:38:09CDT * 0 * information * 0x29dc9a0 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-07:12:38:09CDT * 1 * information * 0x29dc9a0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x29dc2a0_Collections'.2023-04-07:12:38:09CDT * 2 * information * 0x29dc2a0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x29dc9a0'.2023-04-07:12:38:09CDT * 3 * information * 0x29dc2a0_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-07:12:38:09CDT * 1 * information * 0x29dc2a0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-04-07:12:38:09CDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x29dc2a0'.2023-04-07:12:38:09CDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-07:12:38:09CDT * 0 * information * 0x29dc2a0 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-07:12:38:09CDT * 0 * information * 0x29de1c0 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-07:12:38:09CDT * 1 * information * 0x29de1c0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x29dc2a0_Collections'.2023-04-07:12:38:09CDT * 2 * information * 0x29dc2a0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x29de1c0'.2023-04-07:12:38:09CDT * 3 * information * 0x29dc2a0_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-07:12:38:09CDT * 1 * information * 0x29dc2a0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-04-07:12:38:09CDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x29dc2a0'.2023-04-07:12:38:09CDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:120 * Log object destroyed.