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: ----------------------- Attempting to compute elastic constants with method energy-condensed and step generator MaxStepGenerator(_base_step=0.0001,_step_nom=None,_num_steps=14,_step_ratio=1.6,offset=0,num_extrap=0,check_num_steps=True,use_exact_steps=True,_scale=500,_state=State(x=array(1), method='forward', n=1, order=2))The following exception was caught during Hessian or Jacobian calculation:Exception('ERROR on proc 0: Non-numeric atom coords - simulation unstable (src/domain.cpp:551)\nLast command: c')Attempting to compute elastic constants with method energy-condensed and step generator MaxStepGenerator(_base_step=0.001,_step_nom=None,_num_steps=14,_step_ratio=1.6,offset=0,num_extrap=0,check_num_steps=True,use_exact_steps=True,_scale=500,_state=State(x=array(1), method='forward', n=1, order=2))The following exception was caught during Hessian or Jacobian calculation:Exception('ERROR on proc 0: Non-numeric atom coords - simulation unstable (src/domain.cpp:551)\nLast command: c')Attempting to compute elastic constants with method energy-condensed and step generator MaxStepGenerator(_base_step=0.01,_step_nom=None,_num_steps=14,_step_ratio=1.6,offset=0,num_extrap=0,check_num_steps=True,use_exact_steps=True,_scale=500,_state=State(x=array(1), method='forward', n=1, order=2))The following exception was caught during Hessian or Jacobian calculation:Exception('ERROR on proc 0: Non-numeric atom coords - simulation unstable (src/domain.cpp:551)\nLast command: c') output/pipeline.stderr: ----------------------- Local host: acn63 Local device: mlx5_0--------------------------------------------------------------------------/usr/local/lib/python3.8/dist-packages/ase/optimize/lbfgs.py:188: RuntimeWarning: divide by zero encountered in scalar divide rho0 = 1.0 / np.dot(y0, s0)/usr/local/lib/python3.8/dist-packages/ase/optimize/lbfgs.py:134: RuntimeWarning: invalid value encountered in scalar multiply a[i] = rho[i] * np.dot(s[i], q)Traceback (most recent call last): File "../../td/ElasticConstantsCrystal__TD_034002468289_000/runner", line 50, in test( File "/usr/local/lib/python3.8/dist-packages/kim_tools/test_driver/core.py", line 248, in __call__ self._calculate(**kwargs) File "/scratch.global/bwaters/jobs/bwaters/job-73731f79-e5dc-4985-a605-3e276b784dd4-007-5f2d654d-9167-483d-a409-7f7137383163/TE_649155281026_000-and-SM_714124634215_000-1725051593/staged_job_files/repository/td/ElasticConstantsCrystal__TD_034002468289_000/test_driver/test_driver.py", line 44, in _calculate moduli.results(method=method, escalate=escalate, space_group=space_group, sg_override=sg_override) File "/scratch.global/bwaters/jobs/bwaters/job-73731f79-e5dc-4985-a605-3e276b784dd4-007-5f2d654d-9167-483d-a409-7f7137383163/TE_649155281026_000-and-SM_714124634215_000-1725051593/staged_job_files/repository/td/ElasticConstantsCrystal__TD_034002468289_000/test_driver/elastic.py", line 878, in results return elastic_constants_raw, elastic_constants_raw_error_estimate, elastic_constants_names, elastic_constants_values, elastic_constants_values_error_estimate, elastic_constants, messageUnboundLocalError: local variable 'elastic_constants_raw' referenced before assignmentCommand exited with non-zero status 1{"realtime":113384.67,"usertime":51837.58,"systime":98180.34,"memmax":186808,"memavg":0} output/kim.log: --------------- 2024-09-09:00:01:28CDT * 0 * information * 0x2d87b30 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2024-09-09:00:01:28CDT * 1 * information * 0x2d87b30 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_Collections'.2024-09-09:00:01:28CDT * 2 * information * 0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2d87b30'.2024-09-09:00:01:28CDT * 3 * information * 0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2024-09-09:00:01:28CDT * 0 * information * 0x2d87b30 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2024-09-09:00:01:28CDT * 0 * information * 0x2daa180 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2024-09-09:00:01:28CDT * 1 * information * 0x2daa180 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x2d87b30_Collections'.2024-09-09:00:01:28CDT * 2 * information * 0x2d87b30_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2daa180'.2024-09-09:00:01:28CDT * 3 * information * 0x2d87b30_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2024-09-09:00:01:28CDT * 1 * information * 0x2d87b30 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2024-09-09:00:01:28CDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2d87b30'.2024-09-09:00:01:28CDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.2024-09-09:00:01:28CDT * 0 * information * 0x2d87b30 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2024-09-09:00:01:28CDT * 0 * information * 0x2dacc50 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2024-09-09:00:01:28CDT * 1 * information * 0x2dacc50 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x2d87b30_Collections'.2024-09-09:00:01:28CDT * 2 * information * 0x2d87b30_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2dacc50'.2024-09-09:00:01:28CDT * 3 * information * 0x2d87b30_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2024-09-09:00:01:28CDT * 1 * information * 0x2d87b30 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2024-09-09:00:01:28CDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2d87b30'.2024-09-10:07:30:54CDT * 0 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.