[gpaw-users] RuntimeError: inverse_cholesky error: 1
Tristan Maxson
tgmaxson at gmail.com
Tue Nov 25 11:57:13 CET 2014
A more detailed input file / starting set up would be helpful to debug
here. Please attach something so we can look at how you are running the
calculation.
Thank you,
Tristan Maxson
On Tue, Nov 25, 2014 at 5:52 AM, <d.davelou at materials.uoc.gr> wrote:
> Hello,
>
> I'm a new gpaw user and I've come against this inverse cholesky error.I am
> studying dichalcogenide ribbons and I try to calculate the relaxed
> structures' wavefunctions but I keep getting this error.I have already
> tried changing the number of bands in the calculation, the width in the
> fermidirac equation and the eigensolver parameter I use is 'cg'.In the past
> I studied the relaxed structure in MoS2, so I have an idea in what should
> be the correct calculation parameters but they don't seem to work for
> WS2.If anyone could guide me on what should I do I would appreciate it!
>
> This is what my error.txt file shows:
>
> "Traceback (most recent call last):
> Traceback (most recent call last):
> Traceback (most recent call last):
> Traceback (most recent call last):
> Traceback (most recent call last):
> Traceback (most recent call last):
> File "230_kohn_017.py", line 86, in ?
> relax.run(fmax=0.05)
> File "230_kohn_017.py", line 86, in ?
> relax.run(fmax=0.05)
> File "230_kohn_017.py", line 86, in ?
> File "/usr/lib/python2.4/site-packages/ase/optimize/optimize.py", line
> 114, in run
> f = self.atoms.get_forces()
> File "/usr/lib/python2.4/site-packages/ase/optimize/optimize.py", line
> 114, in run
> relax.run(fmax=0.05)
> f = self.atoms.get_forces()
> File "/usr/lib/python2.4/site-packages/ase/atoms.py", line 568, in
> get_forces
> File "/usr/lib/python2.4/site-packages/ase/optimize/optimize.py", line
> 114, in run
> f = self.atoms.get_forces()
> File "230_kohn_017.py", line 86, in ?
> File "/usr/lib/python2.4/site-packages/ase/atoms.py", line 568, in
> get_forces
> File "/usr/lib/python2.4/site-packages/ase/atoms.py", line 568, in
> get_forces
> File "230_kohn_017.py", line 86, in ?
> relax.run(fmax=0.05)
> relax.run(fmax=0.05)
> File "/usr/lib/python2.4/site-packages/ase/optimize/optimize.py", line
> 114, in run
> File "230_kohn_017.py", line 86, in ?
> forces = self._calc.get_forces(self)
> File "/usr/lib64/python2.4/site-packages/gpaw/aseinterface.py", line
> 71, in get_forces
> File "/usr/lib/python2.4/site-packages/ase/optimize/optimize.py", line
> 114, in run
> f = self.atoms.get_forces()
> File "/usr/lib/python2.4/site-packages/ase/atoms.py", line 568, in
> get_forces
> relax.run(fmax=0.05)
> force_call_to_set_positions=force_call_to_set_positions)
> f = self.atoms.get_forces()
> File "/usr/lib/python2.4/site-packages/ase/optimize/optimize.py", line
> 114, in run
> f = self.atoms.get_forces()
> File "/usr/lib/python2.4/site-packages/ase/atoms.py", line 568, in
> get_forces
> forces = self._calc.get_forces(self)
> forces = self._calc.get_forces(self)
> File "/usr/lib64/python2.4/site-packages/gpaw/aseinterface.py", line
> 71, in get_forces
> force_call_to_set_positions=force_call_to_set_positions)
> File "/usr/lib64/python2.4/site-packages/gpaw/paw.py", line 261, in
> calculate
> File "/usr/lib/python2.4/site-packages/ase/atoms.py", line 568, in
> get_forces
> File "/usr/lib64/python2.4/site-packages/gpaw/paw.py", line 261, in
> calculate
> forces = self._calc.get_forces(self)
> File "/usr/lib64/python2.4/site-packages/gpaw/aseinterface.py", line
> 71, in get_forces
> File "/usr/lib64/python2.4/site-packages/gpaw/aseinterface.py", line
> 71, in get_forces
> force_call_to_set_positions=force_call_to_set_positions)
> self.occupations):
> File "/usr/lib64/python2.4/site-packages/gpaw/scf.py", line 46, in run
> wfs.eigensolver.iterate(hamiltonian, wfs)
> File "/usr/lib64/python2.4/site-packages/gpaw/paw.py", line 261, in
> calculate
> force_call_to_set_positions=force_call_to_set_positions)
> self.occupations):
> File "/usr/lib64/python2.4/site-packages/gpaw/scf.py", line 46, in run
> wfs.eigensolver.iterate(hamiltonian, wfs)
> File "/usr/lib64/python2.4/site-packages/gpaw/eigensolvers/eigensolver.py",
> line 71, in iterate
> wfs.orthonormalize()
> File "/usr/lib64/python2.4/site-packages/gpaw/wavefunctions/fdpw.py",
> line 234, in orthonormalize
> File "/usr/lib64/python2.4/site-packages/gpaw/eigensolvers/eigensolver.py",
> line 71, in iterate
> wfs.orthonormalize()
> forces = self._calc.get_forces(self)
> File "/usr/lib64/python2.4/site-packages/gpaw/aseinterface.py", line
> 71, in get_forces
> force_call_to_set_positions=force_call_to_set_positions)
> File "/usr/lib64/python2.4/site-packages/gpaw/paw.py", line 261, in
> calculate
> forces = self._calc.get_forces(self)
> File "/usr/lib64/python2.4/site-packages/gpaw/aseinterface.py", line
> 71, in get_forces
> force_call_to_set_positions=force_call_to_set_positions)
> File "/usr/lib64/python2.4/site-packages/gpaw/paw.py", line 261, in
> calculate
> File "/usr/lib64/python2.4/site-packages/gpaw/wavefunctions/fdpw.py",
> line 234, in orthonormalize
> self.occupations):
> File "/usr/lib64/python2.4/site-packages/gpaw/scf.py", line 46, in run
> File "/usr/lib64/python2.4/site-packages/gpaw/paw.py", line 261, in
> calculate
> self.occupations):
> File "/usr/lib64/python2.4/site-packages/gpaw/scf.py", line 46, in run
> wfs.eigensolver.iterate(hamiltonian, wfs)
> self.overlap.orthonormalize(self, kpt)
> File "/usr/lib64/python2.4/site-packages/gpaw/overlap.py", line 94, in
> orthonormalize
> self.occupations):
> File "/usr/lib64/python2.4/site-packages/gpaw/scf.py", line 46, in run
> self.overlap.orthonormalize(self, kpt)
> File "/usr/lib64/python2.4/site-packages/gpaw/overlap.py", line 94, in
> orthonormalize
> self.occupations):
> File "/usr/lib64/python2.4/site-packages/gpaw/scf.py", line 46, in run
> File "/usr/lib64/python2.4/site-packages/gpaw/eigensolvers/eigensolver.py",
> line 71, in iterate
> wfs.orthonormalize()
> File "/usr/lib64/python2.4/site-packages/gpaw/wavefunctions/fdpw.py",
> line 234, in orthonormalize
> wfs.eigensolver.iterate(hamiltonian, wfs)
> File "/usr/lib64/python2.4/site-packages/gpaw/eigensolvers/eigensolver.py",
> line 71, in iterate
> wfs.orthonormalize()
> File "/usr/lib64/python2.4/site-packages/gpaw/wavefunctions/fdpw.py",
> line 234, in orthonormalize
> self.ksl.inverse_cholesky(S_nn)
> File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
> line 148, in inverse_cholesky
> self._inverse_cholesky(S_NN)
> File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
> line 155, in _inverse_cholesky
> wfs.eigensolver.iterate(hamiltonian, wfs)
> File "/usr/lib64/python2.4/site-packages/gpaw/eigensolvers/eigensolver.py",
> line 71, in iterate
> wfs.orthonormalize()
> File "/usr/lib64/python2.4/site-packages/gpaw/wavefunctions/fdpw.py",
> line 234, in orthonormalize
> wfs.eigensolver.iterate(hamiltonian, wfs)
> File "/usr/lib64/python2.4/site-packages/gpaw/eigensolvers/eigensolver.py",
> line 71, in iterate
> wfs.orthonormalize()
> File "/usr/lib64/python2.4/site-packages/gpaw/wavefunctions/fdpw.py",
> line 234, in orthonormalize
> self.ksl.inverse_cholesky(S_nn)
> File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
> line 148, in inverse_cholesky
> self._inverse_cholesky(S_NN)
> File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
> line 155, in _inverse_cholesky
> self.overlap.orthonormalize(self, kpt)
> File "/usr/lib64/python2.4/site-packages/gpaw/overlap.py", line 94, in
> orthonormalize
> self.ksl.inverse_cholesky(S_nn)
> File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
> line 148, in inverse_cholesky
> inverse_cholesky(S_NN)
> File "/usr/lib64/python2.4/site-packages/gpaw/utilities/lapack.py",
> line 99, in inverse_cholesky
> self.overlap.orthonormalize(self, kpt)
> File "/usr/lib64/python2.4/site-packages/gpaw/overlap.py", line 94, in
> orthonormalize
> self.ksl.inverse_cholesky(S_nn)
> File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
> line 148, in inverse_cholesky
> inverse_cholesky(S_NN)
> File "/usr/lib64/python2.4/site-packages/gpaw/utilities/lapack.py",
> line 99, in inverse_cholesky
> raise RuntimeError('inverse_cholesky error: %d' % info)
> self.overlap.orthonormalize(self, kpt)
> File "/usr/lib64/python2.4/site-packages/gpaw/overlap.py", line 94, in
> orthonormalize
> self.ksl.inverse_cholesky(S_nn)
> File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
> line 148, in inverse_cholesky
> self._inverse_cholesky(S_NN)
> File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
> line 155, in _inverse_cholesky
> inverse_cholesky(S_NN)
> File "/usr/lib64/python2.4/site-packages/gpaw/utilities/lapack.py",
> line 99, in inverse_cholesky
> raise RuntimeError('inverse_cholesky error: %d' % info)
> RuntimeError self._inverse_cholesky(S_NN)
> File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
> line 155, in _inverse_cholesky
> RuntimeError: inverse_cholesky error: 1
> self.overlap.orthonormalize(self, kpt)
> File "/usr/lib64/python2.4/site-packages/gpaw/overlap.py", line 94, in
> orthonormalize
> self.ksl.inverse_cholesky(S_nn)
> self._inverse_cholesky(S_NN)
> File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
> line 155, in _inverse_cholesky
> File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
> line 148, in inverse_cholesky
> raise RuntimeError('inverse_cholesky error: %d' % info)
> : inverse_cholesky error: 1
> inverse_cholesky(S_NN)
> File "/usr/lib64/python2.4/site-packages/gpaw/utilities/lapack.py",
> line 99, in inverse_cholesky
> raise RuntimeError('inverse_cholesky error: %d' % info)
> GPAW CLEANUP (node 9): exceptions.RuntimeError occurred. Calling
> MPI_Abort!
> self._inverse_cholesky(S_NN)
> File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
> line 155, in _inverse_cholesky
> RuntimeError: inverse_cholesky error: 1
> GPAW CLEANUP (node 7): exceptions.RuntimeError occurred. Calling
> MPI_Abort!
> inverse_cholesky(S_NN)
> File "/usr/lib64/python2.4/site-packages/gpaw/utilities/lapack.py",
> line 99, in inverse_cholesky
> raise RuntimeError('inverse_cholesky error: %d' % info)
> RuntimeError: GPAW CLEANUP (node 8): exceptions.RuntimeError occurred.
> Calling MPI_Abort!
> RuntimeError: inverse_cholesky error: 1
> inverse_cholesky(S_NN)
> inverse_cholesky error: 1
> GPAW CLEANUP (node 10): exceptions.RuntimeError occurred. Calling
> MPI_Abort!
> GPAW CLEANUP (node 6): exceptions.RuntimeError occurred. Calling
> MPI_Abort!
> File "/usr/lib64/python2.4/site-packages/gpaw/utilities/lapack.py",
> line 99, in inverse_cholesky
> raise RuntimeError('inverse_cholesky error: %d' % info)
> RuntimeError: inverse_cholesky error: 1
> GPAW CLEANUP (node 11): exceptions.RuntimeError occurred. Calling
> MPI_Abort!
> Traceback (most recent call last):
> Traceback (most recent call last):
> Traceback (most recent call last):
> Traceback (most recent call last):
> Traceback (most recent call last):
> Traceback (most recent call last):
> File "230_kohn_017.py", line 86, in ?
> relax.run(fmax=0.05)
> File "/usr/lib/python2.4/site-packages/ase/optimize/optimize.py", line
> 114, in run
> f = self.atoms.get_forces()
> File "/usr/lib/python2.4/site-packages/ase/atoms.py", line 568, in
> get_forces
> forces = self._calc.get_forces(self)
> File "/usr/lib64/python2.4/site-packages/gpaw/aseinterface.py", line
> 71, in get_forces
> force_call_to_set_positions=force_call_to_set_positions)
> File "/usr/lib64/python2.4/site-packages/gpaw/paw.py", line 261, in
> calculate
> self.occupations):
> File "/usr/lib64/python2.4/site-packages/gpaw/scf.py", line 46, in run
> wfs.eigensolver.iterate(hamiltonian, wfs)
> File "/usr/lib64/python2.4/site-packages/gpaw/eigensolvers/eigensolver.py",
> line 71, in iterate
> File "230_kohn_017.py", line 86, in ?
> wfs.orthonormalize()
> File "/usr/lib64/python2.4/site-packages/gpaw/wavefunctions/fdpw.py",
> line 234, in orthonormalize
> relax.run(fmax=0.05)
> self.overlap.orthonormalize(self, kpt)
> File "/usr/lib64/python2.4/site-packages/gpaw/overlap.py", line 94, in
> orthonormalize
> File "/usr/lib/python2.4/site-packages/ase/optimize/optimize.py", line
> 114, in run
> f = self.atoms.get_forces()
> self.ksl.inverse_cholesky(S_nn)
> File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
> line 148, in inverse_cholesky
> File "/usr/lib/python2.4/site-packages/ase/atoms.py", line 568, in
> get_forces
> self._inverse_cholesky(S_NN)
> File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
> line 155, in _inverse_cholesky
> forces = self._calc.get_forces(self)
> File "/usr/lib64/python2.4/site-packages/gpaw/aseinterface.py", line
> 71, in get_forces
> inverse_cholesky(S_NN)
> File "/usr/lib64/python2.4/site-packages/gpaw/utilities/lapack.py",
> line 99, in inverse_cholesky
> raise RuntimeError('inverse_cholesky error: %d' % info)
> RuntimeError: inverse_cholesky error: 1
> force_call_to_set_positions=force_call_to_set_positions)
> File "/usr/lib64/python2.4/site-packages/gpaw/paw.py", line 261, in
> calculate
> File "230_kohn_017.py", line 86, in ?
> GPAW CLEANUP (node 0): exceptions.RuntimeError occurred. Calling
> MPI_Abort!
> self.occupations):
> File "/usr/lib64/python2.4/site-packages/gpaw/scf.py", line 46, in run
> relax.run(fmax=0.05)
> wfs.eigensolver.iterate(hamiltonian, wfs)
> File "/usr/lib64/python2.4/site-packages/gpaw/eigensolvers/eigensolver.py",
> line 71, in iterate
> wfs.orthonormalize()
> File "/usr/lib64/python2.4/site-packages/gpaw/wavefunctions/fdpw.py",
> line 234, in orthonormalize
> File "/usr/lib/python2.4/site-packages/ase/optimize/optimize.py", line
> 114, in run
> f = self.atoms.get_forces()
> File "/usr/lib/python2.4/site-packages/ase/atoms.py", line 568, in
> get_forces
> self.overlap.orthonormalize(self, kpt)
> File "/usr/lib64/python2.4/site-packages/gpaw/overlap.py", line 94, in
> orthonormalize
> File "230_kohn_017.py", line 86, in ?
> relax.run(fmax=0.05)
> self.ksl.inverse_cholesky(S_nn)
> File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
> line 148, in inverse_cholesky
> File "/usr/lib/python2.4/site-packages/ase/optimize/optimize.py", line
> 114, in run
> self._inverse_cholesky(S_NN)
> File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
> line 155, in _inverse_cholesky
> forces = self._calc.get_forces(self)
> File "/usr/lib64/python2.4/site-packages/gpaw/aseinterface.py", line
> 71, in get_forces
> f = self.atoms.get_forces()
> File "/usr/lib/python2.4/site-packages/ase/atoms.py", line 568, in
> get_forces
> inverse_cholesky(S_NN)
> File "/usr/lib64/python2.4/site-packages/gpaw/utilities/lapack.py",
> line 99, in inverse_cholesky
> raise RuntimeError('inverse_cholesky error: %d' % info)
> force_call_to_set_positions=force_call_to_set_positions)
> File "/usr/lib64/python2.4/site-packages/gpaw/paw.py", line 261, in
> calculate
> RuntimeError: inverse_cholesky error: 1
> File "230_kohn_017.py", line 86, in ?
> GPAW CLEANUP (node 1): exceptions.RuntimeError occurred. Calling
> MPI_Abort!
> relax.run(fmax=0.05)
> self.occupations):
> File "/usr/lib/python2.4/site-packages/ase/optimize/optimize.py", line
> 114, in run
> File "/usr/lib64/python2.4/site-packages/gpaw/scf.py", line 46, in run
> wfs.eigensolver.iterate(hamiltonian, wfs)
> File "/usr/lib64/python2.4/site-packages/gpaw/eigensolvers/eigensolver.py",
> line 71, in iterate
> forces = self._calc.get_forces(self)
> File "/usr/lib64/python2.4/site-packages/gpaw/aseinterface.py", line
> 71, in get_forces
> f = self.atoms.get_forces()
> File "/usr/lib/python2.4/site-packages/ase/atoms.py", line 568, in
> get_forces
> wfs.orthonormalize()
> File "/usr/lib64/python2.4/site-packages/gpaw/wavefunctions/fdpw.py",
> line 234, in orthonormalize
> force_call_to_set_positions=force_call_to_set_positions)
> File "/usr/lib64/python2.4/site-packages/gpaw/paw.py", line 261, in
> calculate
> forces = self._calc.get_forces(self)
> File "230_kohn_017.py", line 86, in ?
> relax.run(fmax=0.05)
> self.occupations):
> File "/usr/lib64/python2.4/site-packages/gpaw/scf.py", line 46, in run
> self.overlap.orthonormalize(self, kpt)
> File "/usr/lib64/python2.4/site-packages/gpaw/overlap.py", line 94, in
> orthonormalize
> File "/usr/lib64/python2.4/site-packages/gpaw/aseinterface.py",
> line 71, in get_forces
> force_call_to_set_positions=force_call_to_set_positions)
> File "/usr/lib/python2.4/site-packages/ase/optimize/optimize.py", line
> 114, in run
> f = self.atoms.get_forces()
> wfs.eigensolver.iterate(hamiltonian, wfs)
> File "/usr/lib64/python2.4/site-packages/gpaw/eigensolvers/eigensolver.py",
> line 71, in iterate
> self.ksl.inverse_cholesky(S_nn)
> File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
> line 148, in inverse_cholesky
> File "/usr/lib64/python2.4/site-packages/gpaw/paw.py", line 261, in
> calculate
> File "/usr/lib/python2.4/site-packages/ase/atoms.py", line 568, in
> get_forces
> wfs.orthonormalize()
> self._inverse_cholesky(S_NN)
> File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
> line 155, in _inverse_cholesky
> inverse_cholesky(S_NN)
> self.occupations):
> File "/usr/lib64/python2.4/site-packages/gpaw/scf.py", line 46, in run
> wfs.eigensolver.iterate(hamiltonian, wfs)
> File "/usr/lib64/python2.4/site-packages/gpaw/eigensolvers/eigensolver.py",
> line 71, in iterate
> File "/usr/lib64/python2.4/site-packages/gpaw/wavefunctions/fdpw.py",
> line 234, in orthonormalize
> File "/usr/lib64/python2.4/site-packages/gpaw/utilities/lapack.py",
> line 99, in inverse_cholesky
> wfs.orthonormalize()
> File "/usr/lib64/python2.4/site-packages/gpaw/wavefunctions/fdpw.py",
> line 234, in orthonormalize
> self.overlap.orthonormalize(self, kpt)
> raise RuntimeError('inverse_cholesky error: %d' % info)
> RuntimeError: inverse_cholesky error: 1
> forces = self._calc.get_forces(self)
> File "/usr/lib64/python2.4/site-packages/gpaw/aseinterface.py", line
> 71, in get_forces
> File "/usr/lib64/python2.4/site-packages/gpaw/overlap.py", line 94,
> in orthonormalize
> self.ksl.inverse_cholesky(S_nn)
> self.overlap.orthonormalize(self, kpt)
> File "/usr/lib64/python2.4/site-packages/gpaw/overlap.py", line 94, in
> orthonormalize
> self.ksl.inverse_cholesky(S_nn)
> GPAW CLEANUP (node 3): exceptions.RuntimeError occurred. Calling
> MPI_Abort!
> File "/usr/lib64/python2.4/site-packages/gpaw/paw.py", line 261, in
> calculate
> File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
> line 148, in inverse_cholesky
> File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
> line 148, in inverse_cholesky
> self.occupations):
> self._inverse_cholesky(S_NN)
> File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
> line 155, in _inverse_cholesky
> File "/usr/lib64/python2.4/site-packages/gpaw/scf.py", line 46, in run
> wfs.eigensolver.iterate(hamiltonian, wfs)
> self._inverse_cholesky(S_NN)
> File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
> line 155, in _inverse_cholesky
> inverse_cholesky(S_NN)
> File "/usr/lib64/python2.4/site-packages/gpaw/utilities/lapack.py",
> line 99, in inverse_cholesky
> File "/usr/lib64/python2.4/site-packages/gpaw/eigensolvers/eigensolver.py",
> line 71, in iterate
> wfs.orthonormalize()
> File "/usr/lib64/python2.4/site-packages/gpaw/wavefunctions/fdpw.py",
> line 234, in orthonormalize
> inverse_cholesky(S_NN)
> File "/usr/lib64/python2.4/site-packages/gpaw/utilities/lapack.py",
> line 99, in inverse_cholesky
> raise RuntimeError('inverse_cholesky error: %d' % info)
> RuntimeError: inverse_cholesky error: 1
> self.overlap.orthonormalize(self, kpt)
> File "/usr/lib64/python2.4/site-packages/gpaw/overlap.py", line 94, in
> orthonormalize
> GPAW CLEANUP (node 5): exceptions.RuntimeError occurred. Calling
> MPI_Abort!
> self.ksl.inverse_cholesky(S_nn)
> raise RuntimeError('inverse_cholesky error: %d' % info)
> File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
> line 148, in inverse_cholesky
> self._inverse_cholesky(S_NN)
> RuntimeError: inverse_cholesky error: 1
> File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
> line 155, in _inverse_cholesky
> GPAW CLEANUP (node 2): exceptions.RuntimeError occurred. Calling
> MPI_Abort!
> inverse_cholesky(S_NN)
> File "/usr/lib64/python2.4/site-packages/gpaw/utilities/lapack.py",
> line 99, in inverse_cholesky
> raise RuntimeError('inverse_cholesky error: %d' % info)
> RuntimeError: inverse_cholesky error: 1
> GPAW CLEANUP (node 4): exceptions.RuntimeError occurred. Calling
> MPI_Abort!
> --------------------------------------------------------------------------
> MPI_ABORT was invoked on rank 6 in communicator MPI_COMM_WORLD
> with errorcode 42.
>
> NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
> You may or may not see output from other processes, depending on
> exactly when Open MPI kills them.
> --------------------------------------------------------------------------
> --------------------------------------------------------------------------
> mpirun has exited due to process rank 7 with PID 24307 on
> node mst-11a exiting without calling "finalize". This may
> have caused other processes in the application to be
> terminated by signals sent by mpirun (as reported here).
> --------------------------------------------------------------------------
> [mst-11a:24299] 5 more processes have sent help message help-mpi-api.txt /
> mpi-abort
> [mst-11a:24299] Set MCA parameter "orte_base_help_aggregate" to 0 to see
> all help / error messages"
>
> Thank you very much,
> Davelou Dafni
>
>
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