--------------------------------------------------------------------------
By default, for Open MPI 4.0 and later, infiniband ports on a device
are not used by default.  The intent is to use UCX for these devices.
You can override this policy by setting the btl_openib_allow_ib MCA parameter
to true.

  Local host:              pd-compute-3-40
  Local adapter:           qib0
  Local port:              1

--------------------------------------------------------------------------
--------------------------------------------------------------------------
WARNING: There was an error initializing an OpenFabrics device.

  Local host:   pd-compute-3-40
  Local device: qib0
--------------------------------------------------------------------------
/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)
/scratch.hyperion/kim-jobs/jobs/bwaters/job-23150ac8-971b-4189-bbd6-ebc5bf5eea2c-007-532397a0-5c20-4d1a-a7a9-6b2ca5ad274e/VC_303890932454_004-and-SM_906654900816_000-1659393721/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]
/scratch.hyperion/kim-jobs/jobs/bwaters/job-23150ac8-971b-4189-bbd6-ebc5bf5eea2c-007-532397a0-5c20-4d1a-a7a9-6b2ca5ad274e/VC_303890932454_004-and-SM_906654900816_000-1659393721/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]
/scratch.hyperion/kim-jobs/jobs/bwaters/job-23150ac8-971b-4189-bbd6-ebc5bf5eea2c-007-532397a0-5c20-4d1a-a7a9-6b2ca5ad274e/VC_303890932454_004-and-SM_906654900816_000-1659393721/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]
/scratch.hyperion/kim-jobs/jobs/bwaters/job-23150ac8-971b-4189-bbd6-ebc5bf5eea2c-007-532397a0-5c20-4d1a-a7a9-6b2ca5ad274e/VC_303890932454_004-and-SM_906654900816_000-1659393721/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]
/scratch.hyperion/kim-jobs/jobs/bwaters/job-23150ac8-971b-4189-bbd6-ebc5bf5eea2c-007-532397a0-5c20-4d1a-a7a9-6b2ca5ad274e/VC_303890932454_004-and-SM_906654900816_000-1659393721/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":154.76,"usertime":157.63,"systime":116.28,"memmax":92228,"memavg":0}