--------------------------------------------------------------------------
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:              c012
  Local adapter:           mlx5_0
  Local port:              1

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

  Local host:   c012
  Local device: mlx5_0
--------------------------------------------------------------------------
Traceback (most recent call last):
  File "../../td/EquilibriumCrystalStructure__TD_457028483760_001/runner", line 142, in <module>
    forces = atoms.get_forces()
  File "/usr/local/lib/python3.8/dist-packages/ase/atoms.py", line 788, in get_forces
    forces = self._calc.get_forces(self)
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/abc.py", line 23, in get_forces
    return self.get_property('forces', atoms)
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/calculator.py", line 737, in get_property
    self.calculate(atoms, [name], system_changes)
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/lammpslib.py", line 356, in calculate
    self.propagate(atoms, properties, system_changes, 0)
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/lammpslib.py", line 404, in propagate
    self.set_cell(atoms, change=True)
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/lammpslib.py", line 298, in set_cell
    self.lmp.command(cmd)
  File "/usr/local/lib/python3.8/dist-packages/lammps/core.py", line 581, in command
    self.lib.lammps_command(self.lmp,cmd)
  File "/usr/local/lib/python3.8/dist-packages/lammps/core.py", line 49, in __exit__
    raise self.lmp._lammps_exception
Exception: ERROR on proc 0: The ReaxFF parameter file @<parameter-file-1>@ cannot be opened: No such file or d
[c012:1654409] *** Process received signal ***
[c012:1654409] Signal: Segmentation fault (11)
[c012:1654409] Signal code: Address not mapped (1)
[c012:1654409] Failing at address: (nil)
[c012:1654409] [ 0] /lib/x86_64-linux-gnu/libc.so.6(+0x43090)[0x7f42b5c16090]
[c012:1654409] [ 1] /lib/x86_64-linux-gnu/libc.so.6(cfree+0x52)[0x7f42b5c6d722]
[c012:1654409] [ 2] /usr/local/lib/liblammps.so(_ZN9LAMMPS_NS6MyPageIiE10deallocateEv+0x31)[0x7f4207da8381]
[c012:1654409] [ 3] /usr/local/lib/liblammps.so(_ZN9LAMMPS_NS6MyPageIiED1Ev+0x1b)[0x7f4207da83cb]
[c012:1654409] [ 4] /usr/local/lib/liblammps.so(_ZN9LAMMPS_NS9NeighListD1Ev+0x27d)[0x7f4207dace7d]
[c012:1654409] [ 5] /usr/local/lib/liblammps.so(_ZN9LAMMPS_NS9NeighListD0Ev+0xd)[0x7f4207dacebd]
[c012:1654409] [ 6] /usr/local/lib/liblammps.so(_ZN9LAMMPS_NS8NeighborD2Ev+0xea)[0x7f4207db072a]
[c012:1654409] [ 7] /usr/local/lib/liblammps.so(_ZN9LAMMPS_NS8NeighborD0Ev+0xd)[0x7f4207db0c1d]
[c012:1654409] [ 8] /usr/local/lib/liblammps.so(_ZN9LAMMPS_NS6LAMMPS7destroyEv+0x2e)[0x7f4207d30e5e]
[c012:1654409] [ 9] /usr/local/lib/liblammps.so(_ZN9LAMMPS_NS6LAMMPSD1Ev+0x48)[0x7f4207d33c08]
[c012:1654409] [10] /usr/local/lib/liblammps.so(lammps_close+0x12)[0x7f4207d5c882]
[c012:1654409] [11] /lib/x86_64-linux-gnu/libffi.so.7(+0x6ff5)[0x7f421413bff5]
[c012:1654409] [12] /lib/x86_64-linux-gnu/libffi.so.7(+0x640a)[0x7f421413b40a]
[c012:1654409] [13] /usr/lib/python3.8/lib-dynload/_ctypes.cpython-38-x86_64-linux-gnu.so(_ctypes_callproc+0x5b6)[0x7f42b487c306]
[c012:1654409] [14] /usr/lib/python3.8/lib-dynload/_ctypes.cpython-38-x86_64-linux-gnu.so(+0x13ae7)[0x7f42b487cae7]
[c012:1654409] [15] python3(_PyObject_MakeTpCall+0x296)[0x5f7506]
[c012:1654409] [16] python3(_PyEval_EvalFrameDefault+0x5dce)[0x570b8e]
[c012:1654409] [17] python3(_PyFunction_Vectorcall+0x1b6)[0x5f6ce6]
[c012:1654409] [18] python3(_PyEval_EvalFrameDefault+0x859)[0x56b619]
[c012:1654409] [19] python3(_PyFunction_Vectorcall+0x1b6)[0x5f6ce6]
[c012:1654409] [20] python3[0x5a74e1]
[c012:1654409] [21] python3[0x69fd5b]
[c012:1654409] [22] python3[0x4f01dc]
[c012:1654409] [23] python3(_PyGC_CollectNoFail+0x2f)[0x67017f]
[c012:1654409] [24] python3(PyImport_Cleanup+0x244)[0x685f84]
[c012:1654409] [25] python3(Py_FinalizeEx+0x7f)[0x680d8f]
[c012:1654409] [26] python3(Py_RunMain+0x32d)[0x6b7d9d]
[c012:1654409] [27] python3(Py_BytesMain+0x2d)[0x6b800d]
[c012:1654409] [28] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xf3)[0x7f42b5bf7083]
[c012:1654409] [29] python3(_start+0x2e)[0x5fb85e]
[c012:1654409] *** End of error message ***
Segmentation fault (core dumped)
Command exited with non-zero status 139

{"realtime":6.56,"usertime":4.43,"systime":15.44,"memmax":144348,"memavg":0}