--------------------------------------------------------------------------
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:              c015
  Local adapter:           mlx5_0
  Local port:              1

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

  Local host:   c015
  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
[c015:3748325] *** Process received signal ***
[c015:3748325] Signal: Aborted (6)
[c015:3748325] Signal code:  (-6)
[c015:3748325] [ 0] /lib/x86_64-linux-gnu/libc.so.6(+0x43090)[0x7f72234ef090]
[c015:3748325] [ 1] /lib/x86_64-linux-gnu/libc.so.6(gsignal+0xcb)[0x7f72234ef00b]
[c015:3748325] [ 2] /lib/x86_64-linux-gnu/libc.so.6(abort+0x12b)[0x7f72234ce859]
[c015:3748325] [ 3] /lib/x86_64-linux-gnu/libc.so.6(+0x8d26e)[0x7f722353926e]
[c015:3748325] [ 4] /lib/x86_64-linux-gnu/libc.so.6(+0x952fc)[0x7f72235412fc]
[c015:3748325] [ 5] /lib/x86_64-linux-gnu/libc.so.6(+0x96b2c)[0x7f7223542b2c]
[c015:3748325] [ 6] /usr/local/lib/python3.8/dist-packages/lammps/liblammps.so(_ZN6ReaxFF11Delete_ListEPNS_9reax_listE+0x5a)[0x7f7125cc122a]
[c015:3748325] [ 7] /usr/local/lib/python3.8/dist-packages/lammps/liblammps.so(_ZN9LAMMPS_NS10PairReaxFFD1Ev+0x13b)[0x7f7125cb2e6b]
[c015:3748325] [ 8] /usr/local/lib/python3.8/dist-packages/lammps/liblammps.so(_ZN9LAMMPS_NS10PairReaxFFD0Ev+0xd)[0x7f7125cb316d]
[c015:3748325] [ 9] /usr/local/lib/python3.8/dist-packages/lammps/liblammps.so(_ZN9LAMMPS_NS5ForceD1Ev+0xa8)[0x7f7125718db8]
[c015:3748325] [10] /usr/local/lib/python3.8/dist-packages/lammps/liblammps.so(_ZN9LAMMPS_NS5ForceD0Ev+0xd)[0x7f71257190bd]
[c015:3748325] [11] /usr/local/lib/python3.8/dist-packages/lammps/liblammps.so(_ZN9LAMMPS_NS6LAMMPS7destroyEv+0x45)[0x7f712577a285]
[c015:3748325] [12] /usr/local/lib/python3.8/dist-packages/lammps/liblammps.so(_ZN9LAMMPS_NS6LAMMPSD1Ev+0x48)[0x7f712577cd98]
[c015:3748325] [13] /usr/local/lib/python3.8/dist-packages/lammps/liblammps.so(lammps_close+0x12)[0x7f71257a94b2]
[c015:3748325] [14] /lib/x86_64-linux-gnu/libffi.so.7(+0x6ff5)[0x7f7181a14ff5]
[c015:3748325] [15] /lib/x86_64-linux-gnu/libffi.so.7(+0x640a)[0x7f7181a1440a]
[c015:3748325] [16] /usr/lib/python3.8/lib-dynload/_ctypes.cpython-38-x86_64-linux-gnu.so(_ctypes_callproc+0x5b6)[0x7f7222155306]
[c015:3748325] [17] /usr/lib/python3.8/lib-dynload/_ctypes.cpython-38-x86_64-linux-gnu.so(+0x13ae7)[0x7f7222155ae7]
[c015:3748325] [18] python3(_PyObject_MakeTpCall+0x296)[0x5d6066]
[c015:3748325] [19] python3(_PyEval_EvalFrameDefault+0x6329)[0x54ce69]
[c015:3748325] [20] python3(_PyFunction_Vectorcall+0x1b6)[0x5d5846]
[c015:3748325] [21] python3(_PyEval_EvalFrameDefault+0x907)[0x547447]
[c015:3748325] [22] python3(_PyFunction_Vectorcall+0x1b6)[0x5d5846]
[c015:3748325] [23] python3[0x584931]
[c015:3748325] [24] python3[0x6994cb]
[c015:3748325] [25] python3[0x4c5b70]
[c015:3748325] [26] python3(_PyGC_CollectNoFail+0x2f)[0x66721f]
[c015:3748325] [27] python3(PyImport_Cleanup+0x244)[0x67a634]
[c015:3748325] [28] python3(Py_FinalizeEx+0x7f)[0x67423f]
[c015:3748325] [29] python3(Py_RunMain+0x32d)[0x6b418d]
[c015:3748325] *** End of error message ***
Aborted (core dumped)
Command exited with non-zero status 134

{"realtime":5.97,"usertime":5.34,"systime":19.84,"memmax":134948,"memavg":0}