--------------------------------------------------------------------------
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:              acn72
  Local adapter:           mlx5_0
  Local port:              1

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

  Local host:   acn72
  Local device: mlx5_0
--------------------------------------------------------------------------
Traceback (most recent call last):
  File "../../td/EquilibriumCrystalStructure__TD_457028483760_002/runner", line 142, in <module>
    forces = atoms.get_forces()
  File "/usr/local/lib/python3.8/dist-packages/ase/atoms.py", line 787, in get_forces
    forces = self._calc.get_forces(self)
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/abc.py", line 30, in get_forces
    return self.get_property('forces', atoms)
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/calculator.py", line 502, in get_property
    self.calculate(atoms, [name], system_changes)
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/lammpslib.py", line 357, in calculate
    self.propagate(atoms, properties, system_changes, 0)
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/lammpslib.py", line 463, in propagate
    self.lmp.command('run %d' % n_steps)
  File "/usr/local/lib/python3.8/dist-packages/lammps/core.py", line 618, 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: step0: ran out of space on far_nbrs: top=10702, max=10000 (src/REAXFF/reaxff_alloc
free(): invalid pointer
[acn72:2225030] *** Process received signal ***
[acn72:2225030] Signal: Aborted (6)
[acn72:2225030] Signal code:  (-6)
[acn72:2225030] [ 0] /lib/x86_64-linux-gnu/libc.so.6(+0x43090)[0x7ff1c4494090]
[acn72:2225030] [ 1] /lib/x86_64-linux-gnu/libc.so.6(gsignal+0xcb)[0x7ff1c449400b]
[acn72:2225030] [ 2] /lib/x86_64-linux-gnu/libc.so.6(abort+0x12b)[0x7ff1c4473859]
[acn72:2225030] [ 3] /lib/x86_64-linux-gnu/libc.so.6(+0x8d26e)[0x7ff1c44de26e]
[acn72:2225030] [ 4] /lib/x86_64-linux-gnu/libc.so.6(+0x952fc)[0x7ff1c44e62fc]
[acn72:2225030] [ 5] /lib/x86_64-linux-gnu/libc.so.6(+0x96b2c)[0x7ff1c44e7b2c]
[acn72:2225030] [ 6] /usr/local/lib/python3.8/dist-packages/lammps/liblammps.so(_ZN6ReaxFF11Delete_ListEPNS_9reax_listE+0x63)[0x7ff1882b5233]
[acn72:2225030] [ 7] /usr/local/lib/python3.8/dist-packages/lammps/liblammps.so(_ZN9LAMMPS_NS10PairReaxFFD1Ev+0x13b)[0x7ff1882a6e6b]
[acn72:2225030] [ 8] /usr/local/lib/python3.8/dist-packages/lammps/liblammps.so(_ZN9LAMMPS_NS10PairReaxFFD0Ev+0xd)[0x7ff1882a716d]
[acn72:2225030] [ 9] /usr/local/lib/python3.8/dist-packages/lammps/liblammps.so(_ZN9LAMMPS_NS5ForceD1Ev+0xa8)[0x7ff187d0cdb8]
[acn72:2225030] [10] /usr/local/lib/python3.8/dist-packages/lammps/liblammps.so(_ZN9LAMMPS_NS5ForceD0Ev+0xd)[0x7ff187d0d0bd]
[acn72:2225030] [11] /usr/local/lib/python3.8/dist-packages/lammps/liblammps.so(_ZN9LAMMPS_NS6LAMMPS7destroyEv+0x45)[0x7ff187d6e285]
[acn72:2225030] [12] /usr/local/lib/python3.8/dist-packages/lammps/liblammps.so(_ZN9LAMMPS_NS6LAMMPSD1Ev+0x48)[0x7ff187d70d98]
[acn72:2225030] [13] /usr/local/lib/python3.8/dist-packages/lammps/liblammps.so(lammps_close+0x12)[0x7ff187d9d4b2]
[acn72:2225030] [14] /lib/x86_64-linux-gnu/libffi.so.7(+0x6ff5)[0x7ff18efe6ff5]
[acn72:2225030] [15] /lib/x86_64-linux-gnu/libffi.so.7(+0x640a)[0x7ff18efe640a]
[acn72:2225030] [16] /usr/lib/python3.8/lib-dynload/_ctypes.cpython-38-x86_64-linux-gnu.so(_ctypes_callproc+0x5b6)[0x7ff18f005306]
[acn72:2225030] [17] /usr/lib/python3.8/lib-dynload/_ctypes.cpython-38-x86_64-linux-gnu.so(+0x13ae7)[0x7ff18f005ae7]
[acn72:2225030] [18] python3(_PyObject_MakeTpCall+0x296)[0x5d6066]
[acn72:2225030] [19] python3(_PyEval_EvalFrameDefault+0x6329)[0x54ce69]
[acn72:2225030] [20] python3(_PyFunction_Vectorcall+0x1b6)[0x5d5846]
[acn72:2225030] [21] python3(_PyEval_EvalFrameDefault+0x907)[0x547447]
[acn72:2225030] [22] python3(_PyFunction_Vectorcall+0x1b6)[0x5d5846]
[acn72:2225030] [23] python3[0x584931]
[acn72:2225030] [24] python3[0x6994cb]
[acn72:2225030] [25] python3[0x4c5b70]
[acn72:2225030] [26] python3(_PyGC_CollectNoFail+0x2f)[0x66721f]
[acn72:2225030] [27] python3(PyImport_Cleanup+0x244)[0x67a634]
[acn72:2225030] [28] python3(Py_FinalizeEx+0x7f)[0x67423f]
[acn72:2225030] [29] python3(Py_RunMain+0x32d)[0x6b418d]
[acn72:2225030] *** End of error message ***
Aborted
Command exited with non-zero status 134

{"realtime":4.35,"usertime":1.90,"systime":1.49,"memmax":137044,"memavg":0}