-------------------------------------------------------------------------- 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: c426-084 Local adapter: hfi1_0 Local port: 1 -------------------------------------------------------------------------- -------------------------------------------------------------------------- WARNING: There was an error initializing an OpenFabrics device. Local host: c426-084 Local device: hfi1_0 -------------------------------------------------------------------------- /usr/local/lib/python3.8/dist-packages/ase/optimize/bfgs.py:104: RuntimeWarning: divide by zero encountered in divide dr = np.dot(V, np.dot(f, V) / np.fabs(omega)).reshape((-1, 3)) /usr/local/lib/python3.8/dist-packages/ase/optimize/bfgs.py:104: RuntimeWarning: overflow encountered in divide dr = np.dot(V, np.dot(f, V) / np.fabs(omega)).reshape((-1, 3)) /usr/local/lib/python3.8/dist-packages/numpy/linalg/linalg.py:2139: RuntimeWarning: invalid value encountered in det r = _umath_linalg.det(a, signature=signature) Traceback (most recent call last): File "../../td/EquilibriumCrystalStructure__TD_457028483760_000/runner", line 156, in forces = atoms.get_forces() File "/usr/local/lib/python3.8/dist-packages/ase/atoms.py", line 788, in get_forces forces = self._calc.get_forces(self) File "/usr/local/lib/python3.8/dist-packages/ase/calculators/abc.py", line 23, in get_forces return self.get_property('forces', atoms) File "/usr/local/lib/python3.8/dist-packages/ase/calculators/calculator.py", line 737, 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 404, in propagate self.set_cell(atoms, change=True) File "/usr/local/lib/python3.8/dist-packages/ase/calculators/lammpslib.py", line 328, in set_cell self.lmp.command(cell_cmd) 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: Expected floating point parameter instead of 'nan' in input script or data file (src/change_ Command exited with non-zero status 1 {"realtime":552.58,"usertime":2233.20,"systime":8409.18,"memmax":269100,"memavg":0}