/scratch.global/bwaters/jobs/1ebe1750-ab47-4a7d-a16c-a8ed6eaeda8c-007/TE_359521988045_001-and-MO_626183701337_001-1752183170/staged_job_files/repository/te/VacancyFormationMigration_hcp_He__TE_359521988045_001/../../td/VacancyFormationMigration__TD_554849987965_001/runner:63: FutureWarning: Please use atoms.calc = calc
  atoms.set_calculator(KIM(model))
/scratch.global/bwaters/jobs/1ebe1750-ab47-4a7d-a16c-a8ed6eaeda8c-007/TE_359521988045_001-and-MO_626183701337_001-1752183170/staged_job_files/repository/te/VacancyFormationMigration_hcp_He__TE_359521988045_001/../../td/VacancyFormationMigration__TD_554849987965_001/runner:69: FutureWarning: Please use len(self) or, if your atoms are distributed, self.get_global_number_of_atoms.
  nAtoms = atoms.get_number_of_atoms()
/scratch.global/bwaters/jobs/1ebe1750-ab47-4a7d-a16c-a8ed6eaeda8c-007/TE_359521988045_001-and-MO_626183701337_001-1752183170/staged_job_files/repository/te/VacancyFormationMigration_hcp_He__TE_359521988045_001/../../td/VacancyFormationMigration__TD_554849987965_001/runner:81: FutureWarning: Please use atoms.calc = calc
  superAtoms.set_calculator(KIM(self.model))
/scratch.global/bwaters/jobs/1ebe1750-ab47-4a7d-a16c-a8ed6eaeda8c-007/TE_359521988045_001-and-MO_626183701337_001-1752183170/staged_job_files/repository/te/VacancyFormationMigration_hcp_He__TE_359521988045_001/../../td/VacancyFormationMigration__TD_554849987965_001/runner:89: FutureWarning: Please use len(self) or, if your atoms are distributed, self.get_global_number_of_atoms.
  nAtoms = atoms.get_number_of_atoms()
/scratch.global/bwaters/jobs/1ebe1750-ab47-4a7d-a16c-a8ed6eaeda8c-007/TE_359521988045_001-and-MO_626183701337_001-1752183170/staged_job_files/repository/te/VacancyFormationMigration_hcp_He__TE_359521988045_001/../../td/VacancyFormationMigration__TD_554849987965_001/runner:95: FutureWarning: Please use atoms.calc = calc
  initial.set_calculator(KIM(self.model))
/scratch.global/bwaters/jobs/1ebe1750-ab47-4a7d-a16c-a8ed6eaeda8c-007/TE_359521988045_001-and-MO_626183701337_001-1752183170/staged_job_files/repository/te/VacancyFormationMigration_hcp_He__TE_359521988045_001/../../td/VacancyFormationMigration__TD_554849987965_001/runner:113: FutureWarning: Please use atoms.calc = calc
  final.set_calculator(KIM(self.model))
/scratch.global/bwaters/jobs/1ebe1750-ab47-4a7d-a16c-a8ed6eaeda8c-007/TE_359521988045_001-and-MO_626183701337_001-1752183170/staged_job_files/repository/te/VacancyFormationMigration_hcp_He__TE_359521988045_001/../../td/VacancyFormationMigration__TD_554849987965_001/runner:131: FutureWarning: Please use atoms.calc = calc
  image.set_calculator(KIM(self.model))
/scratch.global/bwaters/jobs/1ebe1750-ab47-4a7d-a16c-a8ed6eaeda8c-007/TE_359521988045_001-and-MO_626183701337_001-1752183170/staged_job_files/repository/te/VacancyFormationMigration_hcp_He__TE_359521988045_001/../../td/VacancyFormationMigration__TD_554849987965_001/runner:132: FutureWarning: Please import NEB from ase.mep, not ase.neb.
  neb = NEB(images)
/scratch.global/bwaters/jobs/1ebe1750-ab47-4a7d-a16c-a8ed6eaeda8c-007/TE_359521988045_001-and-MO_626183701337_001-1752183170/staged_job_files/repository/te/VacancyFormationMigration_hcp_He__TE_359521988045_001/../../td/VacancyFormationMigration__TD_554849987965_001/runner:174: FutureWarning: `rcond` parameter will change to the default of machine precision times ``max(M, N)`` where M and N are the input matrix dimensions.
To use the future default and silence this warning we advise to pass `rcond=None`, to keep using the old, explicitly pass `rcond=-1`.
  res = np.linalg.lstsq(A, ydata)

{"realtime":161.87,"usertime":274.42,"systime":1133.91,"memmax":844756,"memavg":0}