--------------------------------------------------------------------------
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:              c405-094
  Local adapter:           hfi1_0
  Local port:              1

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

  Local host:   c405-094
  Local device: hfi1_0
--------------------------------------------------------------------------
Failed to allocate 760000 bytes for array list:bondsTraceback (most recent call last):
  File "../../td/EquilibriumCrystalStructure__TD_457028483760_000/runner", line 161, in <module>
  File "../../td/EquilibriumCrystalStructure__TD_457028483760_000/runner", line 161, in <listcomp>
  File "/usr/local/lib/python3.8/dist-packages/kim_python_utils/ase/core.py", line 220, in get_isolated_energy_per_atom
    energy_per_atom = single_atom.get_potential_energy()
  File "/usr/local/lib/python3.8/dist-packages/ase/atoms.py", line 730, in get_potential_energy
    energy = self._calc.get_potential_energy(self)
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/abc.py", line 24, in get_potential_energy
    return self.get_property(name, atoms)
  File "/usr/local/lib/python3.8/dist-packages/ase/calculators/calculator.py", line 500, 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 462, in propagate
    self.lmp.command('run %d' % n_steps)
  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: Failed to allocate 320064 bytes for array lookup:LR[i,j].vdW (src/REAXFF/reaxff_to
terminate called after throwing an instance of 'LAMMPS_NS::LAMMPSAbortException'
  what():  ERROR on proc 0: Trying to free the already free()'d pointer: LR[i,j].vdW (src/REAXFF/reaxff_tool_box.cpp:104)
Last command: run 0

[c405-094:58393] *** Process received signal ***
[c405-094:58393] Signal: Aborted (6)
[c405-094:58393] Signal code:  (-6)
[c405-094:58393] [ 0] /lib/x86_64-linux-gnu/libc.so.6(+0x43090)[0x2b734622c090]
[c405-094:58393] [ 1] /lib/x86_64-linux-gnu/libc.so.6(gsignal+0xcb)[0x2b734622c00b]
[c405-094:58393] [ 2] /lib/x86_64-linux-gnu/libc.so.6(abort+0x12b)[0x2b734620b859]
[c405-094:58393] [ 3] /lib/x86_64-linux-gnu/libstdc++.so.6(+0x9e911)[0x2b73d09b3911]
[c405-094:58393] [ 4] /lib/x86_64-linux-gnu/libstdc++.so.6(+0xaa38c)[0x2b73d09bf38c]
[c405-094:58393] [ 5] /lib/x86_64-linux-gnu/libstdc++.so.6(+0xa9369)[0x2b73d09be369]
[c405-094:58393] [ 6] /lib/x86_64-linux-gnu/libstdc++.so.6(__gxx_personality_v0+0x2a1)[0x2b73d09bed21]
[c405-094:58393] [ 7] /lib/x86_64-linux-gnu/libgcc_s.so.1(+0x10bef)[0x2b7349e35bef]
[c405-094:58393] [ 8] /lib/x86_64-linux-gnu/libgcc_s.so.1(_Unwind_Resume+0x12a)[0x2b7349e365aa]
[c405-094:58393] [ 9] /usr/local/lib/liblammps.so(+0x1e4024)[0x2b745cd69024]
[c405-094:58393] [10] /usr/local/lib/liblammps.so(_ZN9LAMMPS_NS10PairReaxFFD1Ev+0x409)[0x2b745d40a529]
[c405-094:58393] [11] /usr/local/lib/liblammps.so(_ZN9LAMMPS_NS10PairReaxFFD0Ev+0xd)[0x2b745d40a56d]
[c405-094:58393] [12] /usr/local/lib/liblammps.so(_ZN9LAMMPS_NS5ForceD1Ev+0xa8)[0x2b745cf708f8]
[c405-094:58393] [13] /usr/local/lib/liblammps.so(_ZN9LAMMPS_NS5ForceD0Ev+0xd)[0x2b745cf70bfd]
[c405-094:58393] [14] /usr/local/lib/liblammps.so(_ZN9LAMMPS_NS6LAMMPS7destroyEv+0x45)[0x2b745cfbde75]
[c405-094:58393] [15] /usr/local/lib/liblammps.so(_ZN9LAMMPS_NS6LAMMPSD1Ev+0x48)[0x2b745cfc0c08]
[c405-094:58393] [16] /usr/local/lib/liblammps.so(lammps_close+0x12)[0x2b745cfe9882]
[c405-094:58393] [17] /lib/x86_64-linux-gnu/libffi.so.7(+0x6ff5)[0x2b73cff15ff5]
[c405-094:58393] [18] /lib/x86_64-linux-gnu/libffi.so.7(+0x640a)[0x2b73cff1540a]
[c405-094:58393] [19] /usr/lib/python3.8/lib-dynload/_ctypes.cpython-38-x86_64-linux-gnu.so(_ctypes_callproc+0x5b6)[0x2b73cfef9306]
[c405-094:58393] [20] /usr/lib/python3.8/lib-dynload/_ctypes.cpython-38-x86_64-linux-gnu.so(+0x13ae7)[0x2b73cfef9ae7]
[c405-094:58393] [21] python3(_PyObject_MakeTpCall+0x296)[0x5f7056]
[c405-094:58393] [22] python3(_PyEval_EvalFrameDefault+0x5dae)[0x57107e]
[c405-094:58393] [23] python3(_PyFunction_Vectorcall+0x1b6)[0x5f6836]
[c405-094:58393] [24] python3(_PyEval_EvalFrameDefault+0x90f)[0x56bbdf]
[c405-094:58393] [25] python3(_PyFunction_Vectorcall+0x1b6)[0x5f6836]
[c405-094:58393] [26] python3[0x5a7881]
[c405-094:58393] [27] python3[0x69ffcb]
[c405-094:58393] [28] python3[0x4f02a0]
[c405-094:58393] [29] python3(_PyGC_CollectNoFail+0x2f)[0x674bef]
[c405-094:58393] *** End of error message ***
Aborted
Command exited with non-zero status 134

{"realtime":32.34,"usertime":46.70,"systime":75.81,"memmax":194864,"memavg":0}