[gpaw-users] Strange inverse_cholesky errors
Morten Bjørn Bakkedal
mbjba at mek.dtu.dk
Thu Nov 22 10:43:52 CET 2012
Marcin Dulak wrote:
> do all the tests pass in parallel?
> mpiexec -np 4 gpaw-python `which gpaw-test` https://wiki.fysik.dtu.dk/gpaw/install/installationguide.html#run-the-tests
I've found a way around this problem by using the ACML implementation of BLAS/LAPACK. However, the tests actually failed
with several inverse_cholesky errors before I did that.
$ mpiexec -np 4 gpaw-python `which gpaw-test`
python 2.6.6 GCC 4.4.5 20110214 (Red Hat 4.4.5-6) 64bit ELF on Linux x86_64 redhat 6.1 Carbon
Running tests in /tmp/gpaw-test-L2k2Pu
Jobs: 1, Cores: 4, debug-mode: False
=============================================================================
gemm_complex.py 0.051 OK
mpicomm.py 0.043 OK
ase3k_version.py 0.025 OK
numpy_core_multiarray_dot.py 0.054 OK
eigh.py 0.027 OK
lapack.py 0.026 OK
dot.py 0.037 OK
lxc_fxc.py 0.037 OK
blas.py 0.030 OK
erf.py 0.026 OK
gp2.py 0.026 OK
kptpar.py 6.007 OK
non_periodic.py 0.033 OK
parallel/blacsdist.py 0.094 OK
gradient.py 0.045 OK
cg2.py 0.151 OK
kpt.py 0.046 OK
lf.py 0.055 OK
gd.py 0.039 OK
parallel/compare.py 0.086 OK
pbe_pw91.py 0.042 OK
fsbt.py 0.033 OK
derivatives.py 0.037 OK
Gauss.py 0.069 OK
second_derivative.py 0.044 OK
integral4.py 0.056 OK
parallel/ut_parallel.py 1.134 OK
transformations.py 0.057 OK
parallel/parallel_eigh.py 0.035 OK
spectrum.py 0.249 OK
xc.py 0.137 OK
zher.py 0.074 OK
pbc.py 0.078 OK
lebedev.py 0.065 OK
parallel/ut_hsblacs.py 0.299 OK
occupations.py 0.108 OK
dump_chi0.py 0.140 OK
cluster.py 0.362 OK
pw/interpol.py 0.045 OK
poisson.py 0.098 OK
pw/lfc.py 0.301 OK
pw/reallfc.py 0.402 OK
XC2.py 0.120 OK
multipoletest.py 0.281 OK
nabla.py 0.167 OK
noncollinear/xccorr.py 0.698 OK
gauss_wave.py 0.696 OK
harmonic.py 0.283 OK
atoms_too_close.py 0.311 OK
noncollinear/xcgrid3d.py 0.262 OK
vdwradii.py 1.791 OK
ase3k.py 0.677 OK
parallel/ut_kptops.py 1.620 OK
fileio/idiotproof_setup.py 0.786 OK
fileio/parallel.py 7.413 OK
timing.py 0.936 OK
coulomb.py 0.643 OK
xcatom.py 1.691 OK
proton.py 0.583 OK
gemm.py 0.762 OK
pw/stresstest.py 2.522 OK
aeatom.py 2.294 OK
numpy_zdotc_graphite.py 1.919 OK
lcao_density.py 0.903 OK
parallel/overlap.py 1.615 OK
restart.py 1.951 OK
gemv.py 3.645 OK
ylexpand.py 1.429 OK
wfs_io.py 1.218 OK
fixocc.py 2.703 OK
nonselfconsistentLDA.py 1.938 OK
gga_atom.py 3.405 OK
ds_beta.py 1.651 OK
gauss_func.py 1.000 OK
noncollinear/h.py 2.324 OK
symmetry.py 4.114 OK
usesymm.py 2.414 OK
broydenmixer.py 3.406 OK
mixer.py 3.294 OK
wfs_auto.py 1.584 OK
ewald.py 5.417 OK
refine.py 1.580 OK
revPBE.py 2.379 OK
nonselfconsistent.py 2.679 OK
laplace.py 0.056 OK
hydrogen.py 2.146 OK
fileio/file_reference.py 4.969 OK
fixdensity.py 3.286 OK
bee1.py 2.098 OK
spinFe3plus.py 4.753 OK
pw/h.py 6.943 OK
ut_rsh.py 2.287 OK
ut_csh.py 2.415 OK
stdout.py 2.219 OK
parallel/lcao_complicated.py 11.335 OK
pw/slab.py 6.858 OK
spinpol.py 4.263 OK
plt.py 2.483 OK
eed.py 2.998 OK
lrtddft2.py 2.484 OK
parallel/hamiltonian.py 3.062 OK
ah.py 4.167 OK
pw/mgo.py 7.134 OK
lcao_largecellforce.py 3.259 OK
restart2.py 2.571 OK
Cl_minus.py 3.687 OK
fileio/restart_density.py 4.788 OK
external_potential.py 2.654 OK
pw/bulk.py 8.239 OK
pw/fftmixer.py 1.646 OK
mgga_restart.py 3.237 OK
vdw/quick.py 10.751 OK
partitioning.py 3.848 OK
bulk.py 9.708 OK
elf.py 4.452 OK
aluminum_EELS.py 6.428 OK
H_force.py 5.053 OK
parallel/lcao_hamiltonian.py 8.034 OK
fermisplit.py 5.172 OK
parallel/ut_redist.py 11.988 OK
lcao_h2o.py 3.276 OK
cmrtest/cmr_test2.py 3.983 OK
h2o_xas.py 4.690 OK
ne_gllb.py 8.067 OK
exx_acdf.py 7.182 OK
spin_contamination.py 5.758 OK
rpa_energy_Ni.py 11.500 OK
davidson.py 1.518 FAILED! (rank 0,1,2,3)
#############################################################################
RANK 0,1,2,3:
Traceback (most recent call last):
File "/zhome/e2/c/74231/gpaw/gpaw/gpaw/test/__init__.py", line 510, in run_one
execfile(filename, loc)
File "/zhome/e2/c/74231/gpaw/gpaw/gpaw/test/davidson.py", line 16, in <module>
e0 = bulk.get_potential_energy()
File "/zhome/e2/c/74231/gpaw/ase/ase/atoms.py", line 627, in get_potential_energy
return self._calc.get_potential_energy(self)
File "/zhome/e2/c/74231/gpaw/gpaw/gpaw/aseinterface.py", line 38, in get_potential_energy
self.calculate(atoms, converge=True)
File "/zhome/e2/c/74231/gpaw/gpaw/gpaw/paw.py", line 269, in calculate
self.occupations):
File "/zhome/e2/c/74231/gpaw/gpaw/gpaw/scf.py", line 46, in run
wfs.eigensolver.iterate(hamiltonian, wfs)
File "/zhome/e2/c/74231/gpaw/gpaw/gpaw/eigensolvers/eigensolver.py", line 65, in iterate
wfs.overlap.orthonormalize(wfs, kpt, psit_nG)
File "/zhome/e2/c/74231/gpaw/gpaw/gpaw/overlap.py", line 92, in orthonormalize
self.ksl.inverse_cholesky(S_nn)
File "/zhome/e2/c/74231/gpaw/gpaw/gpaw/kohnsham_layouts.py", line 150, in inverse_cholesky
self._inverse_cholesky(S_NN)
File "/zhome/e2/c/74231/gpaw/gpaw/gpaw/kohnsham_layouts.py", line 157, in _inverse_cholesky
inverse_cholesky(S_NN)
File "/zhome/e2/c/74231/gpaw/gpaw/gpaw/utilities/lapack.py", line 101, in inverse_cholesky
raise RuntimeError('inverse_cholesky error: %d' % info)
RuntimeError: inverse_cholesky error: 1
#############################################################################
cg.py 1.449 FAILED! (rank 0,1,2,3)
#############################################################################
RANK 0,1,2,3:
Traceback (most recent call last):
File "/zhome/e2/c/74231/gpaw/gpaw/gpaw/test/__init__.py", line 510, in run_one
execfile(filename, loc)
File "/zhome/e2/c/74231/gpaw/gpaw/gpaw/test/cg.py", line 17, in <module>
e0 = bulk.get_potential_energy()
File "/zhome/e2/c/74231/gpaw/ase/ase/atoms.py", line 627, in get_potential_energy
return self._calc.get_potential_energy(self)
File "/zhome/e2/c/74231/gpaw/gpaw/gpaw/aseinterface.py", line 38, in get_potential_energy
self.calculate(atoms, converge=True)
File "/zhome/e2/c/74231/gpaw/gpaw/gpaw/paw.py", line 269, in calculate
self.occupations):
File "/zhome/e2/c/74231/gpaw/gpaw/gpaw/scf.py", line 46, in run
wfs.eigensolver.iterate(hamiltonian, wfs)
File "/zhome/e2/c/74231/gpaw/gpaw/gpaw/eigensolvers/eigensolver.py", line 65, in iterate
wfs.overlap.orthonormalize(wfs, kpt, psit_nG)
File "/zhome/e2/c/74231/gpaw/gpaw/gpaw/overlap.py", line 92, in orthonormalize
self.ksl.inverse_cholesky(S_nn)
File "/zhome/e2/c/74231/gpaw/gpaw/gpaw/kohnsham_layouts.py", line 150, in inverse_cholesky
self._inverse_cholesky(S_NN)
File "/zhome/e2/c/74231/gpaw/gpaw/gpaw/kohnsham_layouts.py", line 157, in _inverse_cholesky
inverse_cholesky(S_NN)
File "/zhome/e2/c/74231/gpaw/gpaw/gpaw/utilities/lapack.py", line 101, in inverse_cholesky
raise RuntimeError('inverse_cholesky error: %d' % info)
RuntimeError: inverse_cholesky error: 1
#############################################################################
gllbatomic.py 17.862 OK
lcao_force.py 11.615 OK
fermilevel.py 5.296 OK
h2o_xas_recursion.py 7.619 OK
si.py 6.317 OK
blocked_rmm_diis.py 7.800 OK
lxc_xcatom.py 19.834 OK
gw_planewave.py 9.700 OK
degeneracy.py 8.415 OK
apmb.py 8.568 OK
vdw/potential.py 0.062 OK
al_chain.py 12.462 OK
relax.py 8.674 OK
fixmom.py 11.961 OK
CH4.py 10.292 OK
diamond_absorption.py 12.891 OK
simple_stm.py 16.177 OK
gw_method.py 16.586 OK
lcao_bulk.py 16.489 OK
constant_electric_field.py 10.789 OK
[I terminated the test here]
--
Morten Bakkedal
PhD Student
Department of Mechanical Engineering
Materials and Surface Engineering
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