-------------------------------------------------------------------------- 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: c005 Local adapter: mlx5_0 Local port: 1 -------------------------------------------------------------------------- -------------------------------------------------------------------------- WARNING: There was an error initializing an OpenFabrics device. Local host: c005 Local device: mlx5_0 -------------------------------------------------------------------------- [c005:4012002] *** Process received signal *** [c005:4012002] Signal: Segmentation fault (11) [c005:4012002] Signal code: (128) [c005:4012002] Failing at address: (nil) [c005:4012002] [ 0] /lib/x86_64-linux-gnu/libc.so.6(+0x43090)[0x7fb88e776090] [c005:4012002] [ 1] /usr/local/lib/libtorch_cpu.so(+0x46b846e)[0x7fb86342346e] [c005:4012002] [ 2] /usr/local/lib/libtorch_cpu.so(+0x46b9b70)[0x7fb863424b70] [c005:4012002] [ 3] /usr/local/lib/libtorch_cpu.so(+0x46c71fb)[0x7fb8634321fb] [c005:4012002] [ 4] /usr/local/lib/libtorch_cpu.so(_ZN5torch3jit16InterpreterState3runERSt6vectorIN3c106IValueESaIS4_EE+0x52)[0x7fb86341f212] [c005:4012002] [ 5] /usr/local/lib/libtorch_cpu.so(+0x46a71a6)[0x7fb8634121a6] [c005:4012002] [ 6] /usr/local/lib/libtorch_cpu.so(_ZNK5torch3jit6MethodclESt6vectorIN3c106IValueESaIS4_EERKSt13unordered_mapINSt7__cxx1112basic_stringIcSt11char_traitsIcESaIcEEES4_St4hashISD_ESt8equal_toISD_ESaISt4pairIKSD_S4_EEE+0x180)[0x7fb863095170] [c005:4012002] [ 7] /mmfs1/scratch/bwaters2/bwaters/job-662b575f-71b9-49f6-af35-f297b2315930-007-e1458732-215e-4e2e-95db-cfa599d17c9b/TE_789907260699_003-and-MO_781946209112_000-1711746718/staged_job_files/repository/md/TorchML__MD_173118614730_000/libkim-api-model-driver.so(_ZN12PytorchModel3RunERN3c106IValueE+0x381)[0x7fb888633fb1] [c005:4012002] [ 8] /mmfs1/scratch/bwaters2/bwaters/job-662b575f-71b9-49f6-af35-f297b2315930-007-e1458732-215e-4e2e-95db-cfa599d17c9b/TE_789907260699_003-and-MO_781946209112_000-1711746718/staged_job_files/repository/md/TorchML__MD_173118614730_000/libkim-api-model-driver.so(_ZN32TorchMLModelDriverImplementation3RunEPKN3KIM21ModelComputeArgumentsE+0x5c)[0x7fb888631d7c] [c005:4012002] [ 9] /mmfs1/scratch/bwaters2/bwaters/job-662b575f-71b9-49f6-af35-f297b2315930-007-e1458732-215e-4e2e-95db-cfa599d17c9b/TE_789907260699_003-and-MO_781946209112_000-1711746718/staged_job_files/repository/md/TorchML__MD_173118614730_000/libkim-api-model-driver.so(_ZN32TorchMLModelDriverImplementation7ComputeEPKN3KIM21ModelComputeArgumentsE+0xd)[0x7fb888631e3d] [c005:4012002] [10] /mmfs1/scratch/bwaters2/bwaters/job-662b575f-71b9-49f6-af35-f297b2315930-007-e1458732-215e-4e2e-95db-cfa599d17c9b/TE_789907260699_003-and-MO_781946209112_000-1711746718/staged_job_files/repository/md/TorchML__MD_173118614730_000/libkim-api-model-driver.so(_ZN18TorchMLModelDriver7ComputeEPKN3KIM12ModelComputeEPKNS0_21ModelComputeArgumentsE+0x33)[0x7fb8886298e3] [c005:4012002] [11] /usr/local/lib/libkim-api.so.2(_ZNK3KIM19ModelImplementation12ModelComputeEPKNS_16ComputeArgumentsE+0x4a0)[0x7fb88e0ba900] [c005:4012002] [12] /usr/local/lib/libkim-api.so.2(_ZNK3KIM19ModelImplementation7ComputeEPKNS_16ComputeArgumentsE+0x667)[0x7fb88e0c8e67] [c005:4012002] [13] /usr/local/lib/liblammps.so.0(_ZN9LAMMPS_NS7PairKIM7computeEii+0x20d)[0x7fb88f3ffc2d] [c005:4012002] [14] /usr/local/lib/liblammps.so.0(_ZN9LAMMPS_NS6Verlet5setupEi+0x3a2)[0x7fb88f345982] [c005:4012002] [15] /usr/local/lib/liblammps.so.0(_ZN9LAMMPS_NS3Run7commandEiPPc+0xc7e)[0x7fb88f2dab8e] [c005:4012002] [16] /usr/local/lib/liblammps.so.0(_ZN9LAMMPS_NS5Input15execute_commandEv+0xc0f)[0x7fb88f15296f] [c005:4012002] [17] /usr/local/lib/liblammps.so.0(_ZN9LAMMPS_NS5Input4fileEv+0x175)[0x7fb88f152c25] [c005:4012002] [18] lammps(+0x13fe)[0x560baf1053fe] [c005:4012002] [19] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xf3)[0x7fb88e757083] [c005:4012002] [20] lammps(+0x148e)[0x560baf10548e] [c005:4012002] *** End of error message *** Traceback (most recent call last): File "../../td/TriclinicPBCEnergyAndForces__TD_892847239811_003/runner", line 45, 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 . During handling of the above exception, another exception occurred: Traceback (most recent call last): File "../../td/TriclinicPBCEnergyAndForces__TD_892847239811_003/runner", line 207, in isolated_atom_energies[symbol] = get_isolated_atom_energy( File "../../td/TriclinicPBCEnergyAndForces__TD_892847239811_003/runner", line 71, in get_isolated_atom_energy run_lammps(templated_input, lammps_output) File "../../td/TriclinicPBCEnergyAndForces__TD_892847239811_003/runner", line 55, 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":3.96,"usertime":3.52,"systime":6.75,"memmax":321748,"memavg":0}