[gpaw-users] RuntimeError: inverse_cholesky error: 1

d.davelou at materials.uoc.gr d.davelou at materials.uoc.gr
Tue Nov 25 11:52:18 CET 2014 

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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