/usr/local/lib/python3.8/dist-packages/ase/atoms.py:504: VisibleDeprecationWarning: Creating an ndarray from ragged nested sequences (which is a list-or-tuple of lists-or-tuples-or ndarrays with different lengths or shapes) is deprecated. If you meant to do this, you must specify 'dtype=object' when creating the ndarray. a = np.asarray(a) /work/07753/dskarls/stampede2/jobs/dskarls/job-29d23379-44bd-4a21-a797-7a198791177b-007-3c4d0b78-4618-4960-8f5f-2cbfd87219ba/VC_303890932454_004-and-MO_348689608050_001-1651593438/staged_job_files/repository/vc/DimerContinuityC1__VC_303890932454_004/runner:596: DeprecationWarning: np.asscalar(a) is deprecated since NumPy v1.16, use a.item() instead nth[n], np.asscalar(val), yesno[is_continuous] /work/07753/dskarls/stampede2/jobs/dskarls/job-29d23379-44bd-4a21-a797-7a198791177b-007-3c4d0b78-4618-4960-8f5f-2cbfd87219ba/VC_303890932454_004-and-MO_348689608050_001-1651593438/staged_job_files/repository/vc/DimerContinuityC1__VC_303890932454_004/runner:596: DeprecationWarning: np.asscalar(a) is deprecated since NumPy v1.16, use a.item() instead nth[n], np.asscalar(val), yesno[is_continuous] /work/07753/dskarls/stampede2/jobs/dskarls/job-29d23379-44bd-4a21-a797-7a198791177b-007-3c4d0b78-4618-4960-8f5f-2cbfd87219ba/VC_303890932454_004-and-MO_348689608050_001-1651593438/staged_job_files/repository/vc/DimerContinuityC1__VC_303890932454_004/runner:596: DeprecationWarning: np.asscalar(a) is deprecated since NumPy v1.16, use a.item() instead nth[n], np.asscalar(val), yesno[is_continuous] /work/07753/dskarls/stampede2/jobs/dskarls/job-29d23379-44bd-4a21-a797-7a198791177b-007-3c4d0b78-4618-4960-8f5f-2cbfd87219ba/VC_303890932454_004-and-MO_348689608050_001-1651593438/staged_job_files/repository/vc/DimerContinuityC1__VC_303890932454_004/runner:596: DeprecationWarning: np.asscalar(a) is deprecated since NumPy v1.16, use a.item() instead nth[n], np.asscalar(val), yesno[is_continuous] /work/07753/dskarls/stampede2/jobs/dskarls/job-29d23379-44bd-4a21-a797-7a198791177b-007-3c4d0b78-4618-4960-8f5f-2cbfd87219ba/VC_303890932454_004-and-MO_348689608050_001-1651593438/staged_job_files/repository/vc/DimerContinuityC1__VC_303890932454_004/runner:677: DeprecationWarning: np.asscalar(a) is deprecated since NumPy v1.16, use a.item() instead e.append(np.asscalar(val)) /usr/local/lib/python3.8/dist-packages/ase/atoms.py:504: VisibleDeprecationWarning: Creating an ndarray from ragged nested sequences (which is a list-or-tuple of lists-or-tuples-or ndarrays with different lengths or shapes) is deprecated. If you meant to do this, you must specify 'dtype=object' when creating the ndarray. a = np.asarray(a) /work/07753/dskarls/stampede2/jobs/dskarls/job-29d23379-44bd-4a21-a797-7a198791177b-007-3c4d0b78-4618-4960-8f5f-2cbfd87219ba/VC_303890932454_004-and-MO_348689608050_001-1651593438/staged_job_files/repository/vc/DimerContinuityC1__VC_303890932454_004/runner:596: DeprecationWarning: np.asscalar(a) is deprecated since NumPy v1.16, use a.item() instead nth[n], np.asscalar(val), yesno[is_continuous] /work/07753/dskarls/stampede2/jobs/dskarls/job-29d23379-44bd-4a21-a797-7a198791177b-007-3c4d0b78-4618-4960-8f5f-2cbfd87219ba/VC_303890932454_004-and-MO_348689608050_001-1651593438/staged_job_files/repository/vc/DimerContinuityC1__VC_303890932454_004/runner:596: DeprecationWarning: np.asscalar(a) is deprecated since NumPy v1.16, use a.item() instead nth[n], np.asscalar(val), yesno[is_continuous] /work/07753/dskarls/stampede2/jobs/dskarls/job-29d23379-44bd-4a21-a797-7a198791177b-007-3c4d0b78-4618-4960-8f5f-2cbfd87219ba/VC_303890932454_004-and-MO_348689608050_001-1651593438/staged_job_files/repository/vc/DimerContinuityC1__VC_303890932454_004/runner:596: DeprecationWarning: np.asscalar(a) is deprecated since NumPy v1.16, use a.item() instead nth[n], np.asscalar(val), yesno[is_continuous] /work/07753/dskarls/stampede2/jobs/dskarls/job-29d23379-44bd-4a21-a797-7a198791177b-007-3c4d0b78-4618-4960-8f5f-2cbfd87219ba/VC_303890932454_004-and-MO_348689608050_001-1651593438/staged_job_files/repository/vc/DimerContinuityC1__VC_303890932454_004/runner:677: DeprecationWarning: np.asscalar(a) is deprecated since NumPy v1.16, use a.item() instead e.append(np.asscalar(val)) /usr/local/lib/python3.8/dist-packages/ase/atoms.py:504: VisibleDeprecationWarning: Creating an ndarray from ragged nested sequences (which is a list-or-tuple of lists-or-tuples-or ndarrays with different lengths or shapes) is deprecated. If you meant to do this, you must specify 'dtype=object' when creating the ndarray. a = np.asarray(a) /work/07753/dskarls/stampede2/jobs/dskarls/job-29d23379-44bd-4a21-a797-7a198791177b-007-3c4d0b78-4618-4960-8f5f-2cbfd87219ba/VC_303890932454_004-and-MO_348689608050_001-1651593438/staged_job_files/repository/vc/DimerContinuityC1__VC_303890932454_004/runner:596: DeprecationWarning: np.asscalar(a) is deprecated since NumPy v1.16, use a.item() instead nth[n], np.asscalar(val), yesno[is_continuous] /work/07753/dskarls/stampede2/jobs/dskarls/job-29d23379-44bd-4a21-a797-7a198791177b-007-3c4d0b78-4618-4960-8f5f-2cbfd87219ba/VC_303890932454_004-and-MO_348689608050_001-1651593438/staged_job_files/repository/vc/DimerContinuityC1__VC_303890932454_004/runner:596: DeprecationWarning: np.asscalar(a) is deprecated since NumPy v1.16, use a.item() instead nth[n], np.asscalar(val), yesno[is_continuous] /work/07753/dskarls/stampede2/jobs/dskarls/job-29d23379-44bd-4a21-a797-7a198791177b-007-3c4d0b78-4618-4960-8f5f-2cbfd87219ba/VC_303890932454_004-and-MO_348689608050_001-1651593438/staged_job_files/repository/vc/DimerContinuityC1__VC_303890932454_004/runner:596: DeprecationWarning: np.asscalar(a) is deprecated since NumPy v1.16, use a.item() instead nth[n], np.asscalar(val), yesno[is_continuous] /work/07753/dskarls/stampede2/jobs/dskarls/job-29d23379-44bd-4a21-a797-7a198791177b-007-3c4d0b78-4618-4960-8f5f-2cbfd87219ba/VC_303890932454_004-and-MO_348689608050_001-1651593438/staged_job_files/repository/vc/DimerContinuityC1__VC_303890932454_004/runner:677: DeprecationWarning: np.asscalar(a) is deprecated since NumPy v1.16, use a.item() instead e.append(np.asscalar(val)) {"realtime":763.32,"usertime":766.96,"systime":20.20,"memmax":121884,"memavg":0}