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: 206 16:15:44 -1234.085533 0.0552BFGS: 207 16:15:47 -1234.087275 0.0549BFGS: 208 16:15:50 -1234.089007 0.0545BFGS: 209 16:15:53 -1234.090730 0.0542BFGS: 210 16:15:56 -1234.092443 0.0538BFGS: 211 16:15:58 -1234.094146 0.0535BFGS: 212 16:16:01 -1234.095840 0.0531BFGS: 213 16:16:04 -1234.097525 0.0528BFGS: 214 16:16:07 -1234.099201 0.0524BFGS: 215 16:16:10 -1234.100868 0.0521BFGS: 216 16:16:13 -1234.102525 0.0517BFGS: 217 16:16:16 -1234.104174 0.0514BFGS: 218 16:16:19 -1234.105813 0.0510BFGS: 219 16:16:22 -1234.107444 0.0507BFGS: 220 16:16:26 -1234.109067 0.0504BFGS: 221 16:16:29 -1234.110681 0.0501BFGS: 222 16:16:33 -1234.112286 0.0505BFGS: 223 16:16:36 -1234.113883 0.0509BFGS: 224 16:16:39 -1234.115472 0.0514BFGS: 225 16:16:42 -1234.117053 0.0518 output/pipeline.stderr: ----------------------- 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 404, in propagate self.set_cell(atoms, change=True) File "/usr/local/lib/python3.8/dist-packages/ase/calculators/lammpslib.py", line 328, in set_cell self.lmp.command(cell_cmd) 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: Expected floating point parameter instead of 'nan' in input script or data file (src/change_Command exited with non-zero status 1{"realtime":552.58,"usertime":2233.20,"systime":8409.18,"memmax":269100,"memavg":0} output/kim.log: --------------- 2023-06-20:16:08:17CDT * 0 * information * 0x4163590 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-06-20:16:08:17CDT * 1 * information * 0x4163590 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_Collections'.2023-06-20:16:08:17CDT * 2 * information * 0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x4163590'.2023-06-20:16:08:17CDT * 3 * information * 0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-06-20:16:08:17CDT * 0 * information * 0x4163590 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-06-20:16:08:17CDT * 0 * information * 0x4165180 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-06-20:16:08:17CDT * 1 * information * 0x4165180 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x4163590_Collections'.2023-06-20:16:08:17CDT * 2 * information * 0x4163590_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x4165180'.2023-06-20:16:08:17CDT * 3 * information * 0x4163590_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-06-20:16:08:17CDT * 1 * information * 0x4163590 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-06-20:16:08:17CDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x4163590'.2023-06-20:16:08:17CDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-06-20:16:08:17CDT * 0 * information * 0x4163590 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-06-20:16:08:17CDT * 0 * information * 0x4163dd0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-06-20:16:08:17CDT * 1 * information * 0x4163dd0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x4163590_Collections'.2023-06-20:16:08:17CDT * 2 * information * 0x4163590_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x4163dd0'.2023-06-20:16:08:17CDT * 3 * information * 0x4163590_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-06-20:16:08:17CDT * 1 * information * 0x4163590 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-06-20:16:08:17CDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x4163590'.2023-06-20:16:16:44CDT * 0 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.