--------------------------------------------------------------------------
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:              acn79
  Local adapter:           mlx5_0
  Local port:              1

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

  Local host:   acn79
  Local device: mlx5_0
--------------------------------------------------------------------------
[acn79:1214948] *** Process received signal ***
[acn79:1214948] Signal: Segmentation fault (11)
[acn79:1214948] Signal code:  (128)
[acn79:1214948] Failing at address: (nil)
[acn79:1214948] [ 0] /lib/x86_64-linux-gnu/libc.so.6(+0x43090)[0x7f1989bc0090]
[acn79:1214948] [ 1] /usr/local/lib/libtorch_cpu.so(+0x46b846e)[0x7f195b42346e]
[acn79:1214948] [ 2] /usr/local/lib/libtorch_cpu.so(+0x46b9b70)[0x7f195b424b70]
[acn79:1214948] [ 3] /usr/local/lib/libtorch_cpu.so(+0x46c71fb)[0x7f195b4321fb]
[acn79:1214948] [ 4] /usr/local/lib/libtorch_cpu.so(_ZN5torch3jit16InterpreterState3runERSt6vectorIN3c106IValueESaIS4_EE+0x52)[0x7f195b41f212]
[acn79:1214948] [ 5] /usr/local/lib/libtorch_cpu.so(+0x46a71a6)[0x7f195b4121a6]
[acn79:1214948] [ 6] /usr/local/lib/libtorch_cpu.so(_ZNK5torch3jit6MethodclESt6vectorIN3c106IValueESaIS4_EERKSt13unordered_mapINSt7__cxx1112basic_stringIcSt11char_traitsIcESaIcEEES4_St4hashISD_ESt8equal_toISD_ESaISt4pairIKSD_S4_EEE+0x180)[0x7f195b095170]
[acn79:1214948] [ 7] /scratch.global/bwaters/jobs/bwaters/job-7218e1bd-e482-4171-ac5f-e0b4828a41ac-007-d3b91ff8-9695-4a02-822f-10652d1210d9/TE_608731022387_003-and-MO_781946209112_000-1711746850/staged_job_files/repository/md/TorchML__MD_173118614730_000/libkim-api-model-driver.so(_ZN12PytorchModel3RunERN3c106IValueE+0x381)[0x7f1984282fb1]
[acn79:1214948] [ 8] /scratch.global/bwaters/jobs/bwaters/job-7218e1bd-e482-4171-ac5f-e0b4828a41ac-007-d3b91ff8-9695-4a02-822f-10652d1210d9/TE_608731022387_003-and-MO_781946209112_000-1711746850/staged_job_files/repository/md/TorchML__MD_173118614730_000/libkim-api-model-driver.so(_ZN32TorchMLModelDriverImplementation3RunEPKN3KIM21ModelComputeArgumentsE+0x5c)[0x7f1984280d7c]
[acn79:1214948] [ 9] /scratch.global/bwaters/jobs/bwaters/job-7218e1bd-e482-4171-ac5f-e0b4828a41ac-007-d3b91ff8-9695-4a02-822f-10652d1210d9/TE_608731022387_003-and-MO_781946209112_000-1711746850/staged_job_files/repository/md/TorchML__MD_173118614730_000/libkim-api-model-driver.so(_ZN32TorchMLModelDriverImplementation7ComputeEPKN3KIM21ModelComputeArgumentsE+0xd)[0x7f1984280e3d]
[acn79:1214948] [10] /scratch.global/bwaters/jobs/bwaters/job-7218e1bd-e482-4171-ac5f-e0b4828a41ac-007-d3b91ff8-9695-4a02-822f-10652d1210d9/TE_608731022387_003-and-MO_781946209112_000-1711746850/staged_job_files/repository/md/TorchML__MD_173118614730_000/libkim-api-model-driver.so(_ZN18TorchMLModelDriver7ComputeEPKN3KIM12ModelComputeEPKNS0_21ModelComputeArgumentsE+0x33)[0x7f19842788e3]
[acn79:1214948] [11] /usr/local/lib/libkim-api.so.2(_ZNK3KIM19ModelImplementation12ModelComputeEPKNS_16ComputeArgumentsE+0x4a0)[0x7f1989504900]
[acn79:1214948] [12] /usr/local/lib/libkim-api.so.2(_ZNK3KIM19ModelImplementation7ComputeEPKNS_16ComputeArgumentsE+0x667)[0x7f1989512e67]
[acn79:1214948] [13] /usr/local/lib/liblammps.so.0(_ZN9LAMMPS_NS7PairKIM7computeEii+0x20d)[0x7f198a849c2d]
[acn79:1214948] [14] /usr/local/lib/liblammps.so.0(_ZN9LAMMPS_NS6Verlet5setupEi+0x3a2)[0x7f198a78f982]
[acn79:1214948] [15] /usr/local/lib/liblammps.so.0(_ZN9LAMMPS_NS3Run7commandEiPPc+0xc7e)[0x7f198a724b8e]
[acn79:1214948] [16] /usr/local/lib/liblammps.so.0(_ZN9LAMMPS_NS5Input15execute_commandEv+0xc0f)[0x7f198a59c96f]
[acn79:1214948] [17] /usr/local/lib/liblammps.so.0(_ZN9LAMMPS_NS5Input4fileEv+0x175)[0x7f198a59cc25]
[acn79:1214948] [18] lammps(+0x13fe)[0x55ed0e4913fe]
[acn79:1214948] [19] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xf3)[0x7f1989ba1083]
[acn79:1214948] [20] lammps(+0x148e)[0x55ed0e49148e]
[acn79:1214948] *** End of error message ***
Traceback (most recent call last):
  File "../../td/ClusterEnergyAndForces__TD_000043093022_003/runner", line 46, in run_lammps
    lammps_process = subprocess.check_call(
  File "/usr/lib/python3.8/subprocess.py", line 364, in check_call
    raise CalledProcessError(retcode, cmd)
subprocess.CalledProcessError: Command '['lammps', '-in', 'isolated_atom.lammps.Si.in']' died with <Signals.SIGSEGV: 11>.

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
  File "../../td/ClusterEnergyAndForces__TD_000043093022_003/runner", line 217, in <module>
    isolated_atom_energies[symbol] = get_isolated_atom_energy(
  File "../../td/ClusterEnergyAndForces__TD_000043093022_003/runner", line 72, in get_isolated_atom_energy
    run_lammps(templated_input, lammps_output)
  File "../../td/ClusterEnergyAndForces__TD_000043093022_003/runner", line 56, in run_lammps
    raise Exception("LAMMPS did not exit properly:\n" + extrainfo)
Exception: LAMMPS did not exit properly:
LAMMPS (2 Aug 2023 - Update 1)

Command exited with non-zero status 1

{"realtime":3.77,"usertime":2.12,"systime":0.73,"memmax":273468,"memavg":0}