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: 85 09:18:58 -61.776284 0.535920BFGS: 86 09:18:58 -61.788878 0.647471BFGS: 87 09:18:58 -61.803162 0.674834BFGS: 88 09:18:58 -61.819851 0.745436BFGS: 89 09:18:58 -61.839788 0.793787BFGS: 90 09:18:58 -61.863581 0.847054BFGS: 91 09:18:58 -61.891788 0.891196BFGS: 92 09:18:59 -61.924429 0.930882BFGS: 93 09:18:59 -61.960916 0.961325BFGS: 94 09:18:59 -62.001653 0.989954BFGS: 95 09:18:59 -62.046377 1.008041BFGS: 96 09:18:59 -62.094725 1.019929BFGS: 97 09:18:59 -62.146241 1.022039BFGS: 98 09:18:59 -62.200352 1.015760BFGS: 99 09:18:59 -62.256379 0.999328BFGS: 100 09:18:59 -62.313520 0.973020BFGS: 101 09:18:59 -62.370852 0.935698BFGS: 102 09:18:59 -62.427325 0.887050BFGS: 103 09:18:59 -62.481771 0.825946BFGS: 104 09:18:59 -62.532888 0.751439 output/pipeline.stderr: ----------------------- 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: step 0: hbondchk failed: H=4294 end(H)=1600400564 str(H+1)=2500 (src/REAXFF/reaxfCommand exited with non-zero status 1{"realtime":20.21,"usertime":67.55,"systime":217.72,"memmax":338132,"memavg":0} output/kim.log: --------------- 2024-04-05:09:18:54MDT * 1 * information * 0x2f6dcd0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_Collections'.2024-04-05:09:18:54MDT * 2 * information * 0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2f6dcd0'.2024-04-05:09:18:54MDT * 3 * information * 0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2024-04-05:09:18:54MDT * 0 * information * 0x2f6dcd0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2024-04-05:09:18:54MDT * 0 * information * 0x19a29f0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2024-04-05:09:18:54MDT * 1 * information * 0x19a29f0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x2f6dcd0_Collections'.2024-04-05:09:18:54MDT * 2 * information * 0x2f6dcd0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x19a29f0'.2024-04-05:09:18:54MDT * 3 * information * 0x2f6dcd0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2024-04-05:09:18:54MDT * 1 * information * 0x2f6dcd0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2024-04-05:09:18:54MDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2f6dcd0'.2024-04-05:09:18:54MDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.2024-04-05:09:18:54MDT * 0 * information * 0x2f6dcd0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2024-04-05:09:18:54MDT * 0 * information * 0x19a29f0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2024-04-05:09:18:54MDT * 1 * information * 0x19a29f0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x2f6dcd0_Collections'.2024-04-05:09:18:54MDT * 2 * information * 0x2f6dcd0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x19a29f0'.2024-04-05:09:18:54MDT * 3 * information * 0x2f6dcd0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2024-04-05:09:18:54MDT * 1 * information * 0x2f6dcd0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2024-04-05:09:18:54MDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2f6dcd0'.2024-04-05:09:19:00MDT * 0 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.2024-04-05:09:19:00MDT * 0 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.