RuntimeError: Job process returned error code 1
Traceback (most recent call last):
File "/usr/local/bin/run_openkim_job.py", line 546, in <module>
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:
-----------------------
AFLOW prototype label:A3B_oP16_62_cd_cParameter names:['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3']model type (only 'standard' supported at this time):standardnumber of parameter sets:1Parameter values for parameter set 0:['6.5475', '1.1260023', '0.73505918', '0.0069209499', '0.41270791', '0.36993921', '0.5595401', '0.8282189', '0.94590002', '0.13714974']model name:Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000==== Building ASE atoms object with: ====representative atom symbols = ['Al', 'Al', 'Ni']representative atom coordinates = [[0.00692095 0.25 0.41270791] [0.8282189 0.94590002 0.13714974] [0.36993921 0.25 0.5595401 ]]spacegroup = 62cell = [[6.5475, 0, 0], [0, 7.3725, 0], [0, 0, 4.8128]]=========================================
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":19.50,"usertime":24.96,"systime":34.57,"memmax":149612,"memavg":0}
output/kim.log:
---------------
2023-04-06:16:23:35CDT * 0 * information * 0x2767510 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-06:16:23:35CDT * 1 * information * 0x2767510 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_Collections'.2023-04-06:16:23:35CDT * 2 * information * 0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2767510'.2023-04-06:16:23:35CDT * 3 * information * 0_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-06:16:23:35CDT * 0 * information * 0x2767510 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-06:16:23:35CDT * 0 * information * 0x2767c10 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-06:16:23:35CDT * 1 * information * 0x2767c10 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x2767510_Collections'.2023-04-06:16:23:35CDT * 2 * information * 0x2767510_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2767c10'.2023-04-06:16:23:35CDT * 3 * information * 0x2767510_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-06:16:23:35CDT * 1 * information * 0x2767510 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-04-06:16:23:35CDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2767510'.2023-04-06:16:23:35CDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-06:16:23:35CDT * 0 * information * 0x2767510 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-06:16:23:35CDT * 0 * information * 0x2769430 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-06:16:23:35CDT * 1 * information * 0x2769430 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x2767510_Collections'.2023-04-06:16:23:35CDT * 2 * information * 0x2767510_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2769430'.2023-04-06:16:23:35CDT * 3 * information * 0x2767510_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-06:16:23:35CDT * 1 * information * 0x2767510 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-04-06:16:23:35CDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2767510'.2023-04-06:16:23:35CDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:120 * Log object destroyed.