/scratch.global/bwaters/jobs/5b4fff44-a8f9-4aee-bd9d-3dbb9a47726b-007/TE_069649486058_004-and-MO_318213562153_001-1755730289/staged_job_files/repository/te/SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Ag__TE_069649486058_004/../../td/SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004/runner:125: FutureWarning: Please use atoms.calc = calc surf.set_calculator(calc) /scratch.global/bwaters/jobs/5b4fff44-a8f9-4aee-bd9d-3dbb9a47726b-007/TE_069649486058_004-and-MO_318213562153_001-1755730289/staged_job_files/repository/te/SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Ag__TE_069649486058_004/../../td/SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004/runner:128: FutureWarning: Please use len(self) or, if your atoms are distributed, self.get_global_number_of_atoms. num_atoms = surf.get_number_of_atoms() {"realtime":12.39,"usertime":9.71,"systime":7.48,"memmax":222488,"memavg":0}