/scratch/08773/bwaters/jobs/jobs/444e3f2b-cef9-46da-9e52-fa9303237522-007/TE_604598551707_001-and-MO_723456820410_006-1752097673/staged_job_files/repository/te/VacancyFormationEnergyRelaxationVolume_hcp_Ti__TE_604598551707_001/../../td/VacancyFormationEnergyRelaxationVolume__TD_647413317626_001/runner:128: FutureWarning: Please use atoms.calc = calc
  atoms.set_calculator(calc)
/scratch/08773/bwaters/jobs/jobs/444e3f2b-cef9-46da-9e52-fa9303237522-007/TE_604598551707_001-and-MO_723456820410_006-1752097673/staged_job_files/repository/te/VacancyFormationEnergyRelaxationVolume_hcp_Ti__TE_604598551707_001/../../td/VacancyFormationEnergyRelaxationVolume__TD_647413317626_001/runner:131: FutureWarning: Please use len(self) or, if your atoms are distributed, self.get_global_number_of_atoms.
  numAtoms = atoms.get_number_of_atoms()
/scratch/08773/bwaters/jobs/jobs/444e3f2b-cef9-46da-9e52-fa9303237522-007/TE_604598551707_001-and-MO_723456820410_006-1752097673/staged_job_files/repository/te/VacancyFormationEnergyRelaxationVolume_hcp_Ti__TE_604598551707_001/../../td/VacancyFormationEnergyRelaxationVolume__TD_647413317626_001/runner:143: FutureWarning: Please use atoms.calc = calc
  atoms.set_calculator(self.calc)
/scratch/08773/bwaters/jobs/jobs/444e3f2b-cef9-46da-9e52-fa9303237522-007/TE_604598551707_001-and-MO_723456820410_006-1752097673/staged_job_files/repository/te/VacancyFormationEnergyRelaxationVolume_hcp_Ti__TE_604598551707_001/../../td/VacancyFormationEnergyRelaxationVolume__TD_647413317626_001/runner:181: FutureWarning: Please use len(self) or, if your atoms are distributed, self.get_global_number_of_atoms.
  numAtoms = atoms.get_number_of_atoms()
/scratch/08773/bwaters/jobs/jobs/444e3f2b-cef9-46da-9e52-fa9303237522-007/TE_604598551707_001-and-MO_723456820410_006-1752097673/staged_job_files/repository/te/VacancyFormationEnergyRelaxationVolume_hcp_Ti__TE_604598551707_001/../../td/VacancyFormationEnergyRelaxationVolume__TD_647413317626_001/runner:217: RuntimeWarning: Maximum number of function evaluations has been exceeded.
  tmpCellVector, tmpEnVacancy = fmin(
/scratch/08773/bwaters/jobs/jobs/444e3f2b-cef9-46da-9e52-fa9303237522-007/TE_604598551707_001-and-MO_723456820410_006-1752097673/staged_job_files/repository/te/VacancyFormationEnergyRelaxationVolume_hcp_Ti__TE_604598551707_001/../../td/VacancyFormationEnergyRelaxationVolume__TD_647413317626_001/runner:485: FutureWarning: Please use len(self) or, if your atoms are distributed, self.get_global_number_of_atoms.
  ('reservoir-cohesive-potential-energy', V(-unitBulk.get_potential_energy()/unitBulk.get_number_of_atoms(), UNIT_ENERGY)),

{"realtime":151.60,"usertime":193.69,"systime":259.80,"memmax":97940,"memavg":0}