rank=651 L00: Traceback (most recent call last):
rank=651 L01:   File "/home/lv70811/susit5/.local/lib/python2.7/site-packages/gpaw/__init__.py", line 196, in main
rank=651 L02:     runpy.run_path(gpaw_args.script, run_name='__main__')
rank=651 L03:   File "/opt/sw/x86_64/glibc-2.17/ivybridge-ep/python/2.7.11/intel/16.0.1/lib/python2.7/runpy.py", line 240, in run_path
rank=651 L04:     return _run_module_code(code, init_globals, run_name, path_name)
rank=651 L05:   File "/opt/sw/x86_64/glibc-2.17/ivybridge-ep/python/2.7.11/intel/16.0.1/lib/python2.7/runpy.py", line 82, in _run_module_code
rank=651 L06:     mod_name, mod_fname, mod_loader, pkg_name)
rank=651 L07:   File "/opt/sw/x86_64/glibc-2.17/ivybridge-ep/python/2.7.11/intel/16.0.1/lib/python2.7/runpy.py", line 72, in _run_code
rank=651 L08:     exec code in run_globals
rank=651 L09:   File "xps_script.py", line 110, in <module>
rank=651 L10:     e4 = atoms.get_potential_energy() + calc.get_reference_energy()
rank=651 L11:   File "/home/lv70811/susit5/.local/lib/python2.7/site-packages/ase-3.15.1b1-py2.7.egg/ase/atoms.py", line 685, in get_potential_energy
rank=651 L12:     energy = self._calc.get_potential_energy(self)
rank=651 L13:   File "/home/lv70811/susit5/.local/lib/python2.7/site-packages/ase-3.15.1b1-py2.7.egg/ase/calculators/calculator.py", line 441, in get_potential_energy
rank=651 L14:     energy = self.get_property('energy', atoms)
rank=651 L15:   File "/home/lv70811/susit5/.local/lib/python2.7/site-packages/ase-3.15.1b1-py2.7.egg/ase/calculators/calculator.py", line 486, in get_property
rank=651 L16:     self.calculate(atoms, [name], system_changes)
rank=651 L17:   File "/home/lv70811/susit5/.local/lib/python2.7/site-packages/gpaw/calculator.py", line 292, in calculate
rank=651 L18:     self.log, self.call_observers)
rank=651 L19:   File "/home/lv70811/susit5/.local/lib/python2.7/site-packages/gpaw/scf.py", line 61, in run
rank=651 L20:     wfs.eigensolver.iterate(ham, wfs)
rank=651 L21:   File "/home/lv70811/susit5/.local/lib/python2.7/site-packages/gpaw/eigensolvers/eigensolver.py", line 84, in iterate
rank=651 L22:     wfs.orthonormalize(kpt)
rank=651 L23:   File "/home/lv70811/susit5/.local/lib/python2.7/site-packages/ase-3.15.1b1-py2.7.egg/ase/utils/timing.py", line 173, in new_method
rank=651 L24:     x = method(slf, *args, **kwargs)
rank=651 L25:   File "/home/lv70811/susit5/.local/lib/python2.7/site-packages/gpaw/wavefunctions/fdpw.py", line 454, in orthonormalize
rank=651 L26:     mmm(1.0, P, 'N', P2, 'C', 1.0, S, symmetric=True)
rank=651 L27:   File "/home/lv70811/susit5/.local/lib/python2.7/site-packages/gpaw/matrix.py", line 36, in matrix_matrix_multiply
rank=651 L28:     symmetric)
rank=651 L29:   File "/home/lv70811/susit5/.local/lib/python2.7/site-packages/gpaw/matrix.py", line 159, in multiply
rank=651 L30:     dist.multiply(alpha, self, opa, b, opb, beta, out, symmetric)
rank=651 L31:   File "/home/lv70811/susit5/.local/lib/python2.7/site-packages/gpaw/matrix.py", line 350, in multiply
rank=651 L32:     blas.r2k(0.5 * alpha, a.array, b.array, beta, c.array)
rank=651 L33:   File "/home/lv70811/susit5/.local/lib/python2.7/site-packages/gpaw/utilities/blas.py", line 257, in r2k
rank=651 L34:     assert beta == 0.0 or np.isfinite(np.tril(c)).all()
rank=651 L35: AssertionError
GPAW CLEANUP (node 651): <type 'exceptions.AssertionError'> occurred.  Calling MPI_Abort!
application called MPI_Abort(MPI_COMM_WORLD, 42) - process 704