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: ----------------------- temps dans charges : 0.088984 seconde. ======================================================== A la fin de ComputeNewton_pair : 1, evflag 1, tail_flag 0,vflag_fdotr 0neighbor->includegroup 0Energie de la team 0 -- 0 atome -------(nteam = 1) ============================================ Energie de la team 1 -- 7 atome -------(nteam = 1) Vself -2.437299, Som q2 : 3.932989, nmol 7.000000Energie coul tot : -27.447526 | -3.921075 par molEnergie ionique : 8.133517 | 1.161931 par molEnergie elect tot : -19.314009 | -2.759144 par molEnergie cp pair ox : 1.BFGS: 99 09:32:02 -58.206555 1.3861276102 | 0.182300 par molEnergie cp pair sm : 9.367288 | 1.338184 par molEnergie cov sm : -49.535936 | -7.076562 par molEnergie totale : -58.206555 | -8.315222 par mol================================================= output/pipeline.stderr: ----------------------- File "../../td/EquilibriumCrystalStructure__TD_457028483760_001/runner", line 142, in forces = atoms.get_forces() File "/usr/local/lib/python3.8/dist-packages/ase/atoms.py", line 788, in get_forces forces = self._calc.get_forces(self) File "/usr/local/lib/python3.8/dist-packages/ase/calculators/abc.py", line 23, in get_forces return self.get_property('forces', atoms) File "/usr/local/lib/python3.8/dist-packages/ase/calculators/calculator.py", line 737, 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 462, in propagate self.lmp.command('run %d' % n_steps) 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 on proc 0: Neighbor list overflow, boost neigh_modify one (src/npair_full_bin_atomonly.cpp:87Command exited with non-zero status 1{"realtime":261.49,"usertime":278.75,"systime":114.97,"memmax":1840792,"memavg":0} output/kim.log: --------------- 2023-09-25:09:27:49MDT * 0 * information * 0x28bc860 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-09-25:09:27:49MDT * 1 * information * 0x28bc860 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_Collections'.2023-09-25:09:27:49MDT * 2 * information * 0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x28bc860'.2023-09-25:09:27:49MDT * 3 * information * 0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-09-25:09:27:49MDT * 0 * information * 0x28bc860 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-09-25:09:27:49MDT * 0 * information * 0x28bfe00 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-09-25:09:27:49MDT * 1 * information * 0x28bfe00 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x28bc860_Collections'.2023-09-25:09:27:49MDT * 2 * information * 0x28bc860_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x28bfe00'.2023-09-25:09:27:49MDT * 3 * information * 0x28bc860_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-09-25:09:27:49MDT * 1 * information * 0x28bc860 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-09-25:09:27:49MDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x28bc860'.2023-09-25:09:27:49MDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-09-25:09:27:49MDT * 0 * information * 0x28bc860 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-09-25:09:27:49MDT * 0 * information * 0x28bcd70 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-09-25:09:27:49MDT * 1 * information * 0x28bcd70 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x28bc860_Collections'.2023-09-25:09:27:49MDT * 2 * information * 0x28bc860_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x28bcd70'.2023-09-25:09:27:49MDT * 3 * information * 0x28bc860_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-09-25:09:27:49MDT * 1 * information * 0x28bc860 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-09-25:09:27:49MDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x28bc860'.2023-09-25:09:32:07MDT * 0 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.