Traceback (most recent call last): File "/disk2/worker/repository/td/SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_003/runner", line 184, in indices, energies, surfaceEnergyDict, calcTime, surfaceVectorDict, surfaceEnergyUnrelaxed, surfaceP0, surfaceP1 = sweepSurfaces(calc, latticeconstant) File "/disk2/worker/repository/td/SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_003/runner", line 69, in sweepSurfaces E_unrelaxed, E_relaxed, surf_lattice_vect, p0, p1 = getSurfaceEnergy(miller, calc, unit_e_bulk, latticeconstant) File "/disk2/worker/repository/td/SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_003/runner", line 101, in getSurfaceEnergy e_unrelaxed, e_relaxed, pos_unrelaxed, pos_relaxed = surface_energy(surf, calc) File "/disk2/worker/repository/td/SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_003/surface.py", line 180, in surface_energy dyn.run(fmax=accuracy) File "/usr/local/lib/python2.7/dist-packages/ase/optimize/optimize.py", line 174, in run f = self.atoms.get_forces() File "/usr/local/lib/python2.7/dist-packages/ase/atoms.py", line 744, in get_forces forces = self._calc.get_forces(self) File "/usr/local/lib/python2.7/dist-packages/ase/calculators/calculator.py", line 517, in get_forces return self.get_property('forces', atoms) File "/usr/local/lib/python2.7/dist-packages/ase/calculators/calculator.py", line 550, in get_property self.calculate(atoms, [name], system_changes) File "/usr/local/lib/python2.7/dist-packages/ase/calculators/lammpslib.py", line 336, in calculate self.propagate(atoms, properties, system_changes, 0) File "/usr/local/lib/python2.7/dist-packages/ase/calculators/lammpslib.py", line 425, in propagate self.lmp.command('run %d' % n_steps) File "/usr/local/lib/python2.7/dist-packages/lammps.py", line 240, in command self.lib.lammps_command(self.lmp,cmd) File "/disk2/worker/repository/td/SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_003/runner", line 162, in handler1 raise Exception("first calculation took too long, aborting model-test pair") Exception: first calculation took too long, aborting model-test pair Command exited with non-zero status 1 {"usertime":3634.87,"memmax":85992,"memavg":0}