/scratch.global/bwaters/jobs/a5ef69ec-7d5d-4618-ae24-78ff683ce592-007/TE_622115706816_007-and-MO_559016907324_001-1752181951/staged_job_files/repository/te/LatticeConstantCubicEnergy_fcc_Au__TE_622115706816_007/../../td/LatticeConstantCubicEnergy__TD_475411767977_007/runner:122: FutureWarning: Please use atoms.calc = calc atoms.set_calculator(calc) {"realtime":2.83,"usertime":2.11,"systime":0.74,"memmax":86960,"memavg":0}