[gpaw-users] GPAW 1.4.0 on SDSC Comet aeatom.py failed test
Groves, Michael
mgroves at Fullerton.edu
Wed Aug 8 01:48:04 CEST 2018
Hi GPAW-users,
I just compiled and tested GPAW 1.4.0 on Comet (The standard compute nodes consist of Intel Xeon E5-2680v3 processors, 128 GB DDR4 DRAM (64 GB per socket), and 320 GB of SSD local scratch memory) at the San Diego Supercomputer Center. I had one failed test and I wanted to follow up here to find out how I might resolve it. I compiled it using intel compilers (2013_sp1.2.144), intel MKL (11.1.2.144), and intel mpi (2016.3.210). I appreciate any help!
Michael
python-2.7.10 /home/groves/DFT/gpaw-1.4.0/install/bin/gpaw-python
gpaw-1.4.0 /home/groves/DFT/gpaw-1.4.0/install/lib/python2.7/site-packages/gpaw/
ase-3.16.2 /home/groves/DFT/ase-3.16.2/install/lib/python2.7/site-packages/ase-3.16.2-py2.7.egg/ase/
numpy-1.10.0 /opt/python/lib/python2.7/site-packages/numpy/
scipy-0.16.0 /opt/scipy/2.7/lib/python2.7/site-packages/scipy/
_gpaw built-in
parallel /home/groves/DFT/gpaw-1.4.0/install/bin/gpaw-python
FFTW yes
scalapack yes
libvdwxc no
PAW-datasets 1: /home/groves/DFT/gpaw-setups-0.9.20000
Running tests in /tmp/gpaw-test-jUZv6z
Jobs: 1, Cores: 8, debug-mode: False
=============================================================================
linalg/gemm_complex.py 0.012 OK
ase_features/ase3k_version.py 0.010 OK
kpt.py 0.011 OK
mpicomm.py 0.011 OK
pathological/numpy_core_multiarray_dot.py 0.009 OK
eigen/cg2.py 0.013 OK
fd_ops/laplace.py 0.000 SKIPPED
linalg/lapack.py 0.011 OK
linalg/eigh.py 0.012 OK
parallel/submatrix_redist.py 0.015 OK
lfc/second_derivative.py 0.015 OK
parallel/parallel_eigh.py 0.010 OK
lfc/gp2.py 0.010 OK
linalg/blas.py 0.013 OK
Gauss.py 0.013 OK
symmetry/check.py 0.325 OK
fd_ops/nabla.py 0.066 OK
linalg/dot.py 0.011 OK
linalg/mmm.py 0.011 OK
xc/lxc_fxc.py 0.014 OK
xc/pbe_pw91.py 0.011 OK
fd_ops/gradient.py 0.011 OK
maths/erf.py 0.011 OK
lfc/lf.py 0.011 OK
maths/fsbt.py 0.051 OK
parallel/compare.py 0.014 OK
vdw/libvdwxc_functionals.py 0.000 SKIPPED
radial/integral4.py 0.060 OK
linalg/zher.py 0.023 OK
fd_ops/gd.py 0.012 OK
pw/interpol.py 0.011 OK
poisson/screened_poisson.py 0.065 OK
xc/xc.py 0.027 OK
xc/XC2.py 0.024 OK
radial/yukawa_radial.py 0.011 OK
vdw/potential.py 0.012 OK
radial/lebedev.py 0.017 OK
occupations.py 0.030 OK
lfc/derivatives.py 0.014 OK
pw/reallfc.py 0.107 OK
parallel/pblas.py 0.047 OK
fd_ops/non_periodic.py 0.013 OK
spectrum.py 0.014 OK
pw/lfc.py 0.074 OK
gauss_func.py 0.141 OK
multipoletest.py 0.073 OK
cluster.py 0.106 OK
poisson/poisson.py 0.085 OK
poisson/poisson_asym.py 0.071 OK
parallel/arraydict_redist.py 0.014 OK
parallel/scalapack.py 0.037 OK
gauss_wave.py 0.128 OK
fd_ops/transformations.py 0.016 OK
parallel/blacsdist.py 0.014 OK
pbc.py 0.505 OK
atoms_too_close.py 0.415 OK
ext_potential/harmonic.py 0.475 OK
atoms_mismatch.py 0.013 OK
setup_basis_spec.py 0.021 OK
overlap.py 1.302 OK
pw/direct.py 0.011 OK
vdw/libvdwxc_spin.py 0.000 SKIPPED
timing.py 0.287 OK
parallel/ut_parallel.py 0.998 OK
lcao/density.py 0.536 OK
pw/stresstest.py 0.438 OK
pw/fftmixer.py 0.666 OK
symmetry/usesymm.py 0.824 OK
coulomb.py 0.122 OK
xc/xcatom.py 0.494 OK
force_as_stop.py 0.517 OK
vdwradii.py 0.435 OK
ase_features/ase3k.py 0.795 OK
pathological/numpy_zdotc_graphite.py 0.579 OK
utilities/eed.py 0.876 OK
lcao/dos.py 0.832 OK
solvation/nan_radius.py 0.453 OK
solvation/pbc_pos_repeat.py 0.325 OK
lcao/generate_ngto.py 0.000 SKIPPED
linalg/gemv.py 1.073 OK
fileio/idiotproof_setup.py 1.480 OK
radial/ylexpand.py 0.886 OK
eigen/keep_htpsit.py 1.023 OK
xc/gga_atom.py 0.871 OK
generic/hydrogen.py 1.452 OK
aeatom.py 0.192 FAILED! (rank 0,1,2,3,4,5,6,7)
#############################################################################
RANK 0,1,2,3,4,5,6,7:
Traceback (most recent call last):
File "/home/groves/DFT/gpaw-1.4.0/install/lib/python2.7/site-packages/gpaw/test/__init__.py", line 643, in run_one
exec(compile(fd.read(), filename, 'exec'), loc)
File "/home/groves/DFT/gpaw-1.4.0/install/lib/python2.7/site-packages/gpaw/test/aeatom.py", line 20, in <module>
equal(max(errors), 0, 2.0e-5)
File "/home/groves/DFT/gpaw-1.4.0/install/lib/python2.7/site-packages/gpaw/test/__init__.py", line 29, in equal
raise AssertionError(msg)
AssertionError: 52.3806789942 != 0 (error: |52.3806789942| > 2e-05)
#############################################################################
ase_features/plt.py 1.176 OK
ds_beta.py 1.139 OK
multipoleH2O.py 1.255 OK
spinorbit_Kr.py 0.000 SKIPPED
stdout.py 1.316 OK
lcao/largecellforce.py 0.888 OK
parallel/scalapack_diag_simple.py 0.364 OK
fixdensity.py 1.840 OK
pseudopotential/ah.py 1.456 OK
lcao/gllb_si.py 0.694 OK
fileio/wfs_io.py 1.414 OK
lrtddft/2.py 1.555 OK
fileio/file_reference.py 1.101 OK
fileio/restart.py 1.113 OK
broydenmixer.py 1.739 OK
pw/fulldiagk.py 1.530 OK
ext_potential/external.py 1.592 OK
ext_potential/external_pw.py 2.301 OK
lcao/atomic_corrections.py 1.495 OK
vdw/libvdwxc_h2.py 0.000 SKIPPED
generic/mixer.py 1.769 OK
parallel/lcao_projections.py 1.787 OK
lcao/h2o.py 1.838 OK
corehole/h2o.py 1.644 OK
fileio/wfs_auto.py 1.528 OK
pw/fulldiag.py 1.705 OK
symmetry/symmetry_ft.py 1.476 OK
response/aluminum_EELS_RPA.py 1.462 OK
poisson/poisson_extended.py 0.908 OK
solvation/vacuum.py 2.759 OK
vdw/libvdwxc_mbeef.py 0.000 SKIPPED
pseudopotential/sg15_hydrogen.py 2.064 OK
parallel/augment_grid.py 4.243 OK
utilities/ewald.py 1.155 OK
symmetry/symmetry.py 1.619 OK
xc/revPBE.py 2.165 OK
xc/nonselfconsistentLDA.py 2.380 OK
response/aluminum_EELS_ALDA.py 2.162 OK
spin/spin_contamination.py 1.849 OK
inducedfield_lrtddft.py 2.875 OK
generic/H_force.py 1.601 OK
symmetry/usesymm2.py 2.033 OK
mgga/mgga_restart.py 2.087 OK
fixocc.py 2.486 OK
spin/spinFe3plus.py 2.072 OK
fermisplit.py 1.733 OK
generic/Cl_minus.py 2.488 OK
lrtddft/pes.py 1.756 OK
generic/proton.py 2.245 OK
corehole/h2o_recursion.py 2.432 OK
xc/nonselfconsistent.py 2.620 OK
spin/spinpol.py 2.783 OK
eigen/cg.py 2.502 OK
parallel/kptpar.py 2.930 OK
utilities/elf.py 2.661 OK
eigen/blocked_rmm_diis.py 2.488 OK
pw/slab.py 2.082 OK
generic/si.py 3.850 OK
lcao/bsse.py 2.271 OK
parallel/lcao_hamiltonian.py 2.022 OK
xc/degeneracy.py 2.979 OK
fileio/refine.py 2.052 OK
solvation/pbc.py 0.980 OK
generic/asym_box.py 2.334 OK
linalg/gemm.py 0.131 OK
generic/al_chain.py 3.238 OK
fileio/parallel.py 2.065 OK
fixmom.py 2.992 OK
exx/unocc.py 3.930 OK
eigen/davidson.py 4.275 OK
vdw/H_Hirshfeld.py 2.085 OK
parallel/redistribute_grid.py 2.846 OK
aedensity.py 3.414 OK
pw/h.py 3.449 OK
lrtddft/apmb.py 3.678 OK
pseudopotential/hgh_h2o.py 3.319 OK
poisson/poisson_restart.py 0.000 SKIPPED
poisson/poisson_extravacuum.py 0.000 SKIPPED
fdtd/ed_wrapper.py 3.854 OK
fdtd/ed_shapes.py 3.095 OK
fdtd/ed.py 3.716 OK
fdtd/ed_inducedfield.py 4.543 OK
inducedfield_td.py 3.152 OK
pw/bulk.py 3.447 OK
gllb/ne.py 3.340 OK
lcao/force.py 2.376 OK
xc/pplda.py 3.522 OK
response/test_unit_sphere_area.py 16.475 OK
fileio/restart_density.py 1.580 OK
rpa/rpa_energy_Ni.py 4.142 OK
tddft/be_nltd_ip.py 4.049 OK
ibzqpt.py 4.439 OK
noncollinear/o2.py 0.005 SKIPPED
generic/si_primitive.py 2.299 OK
tddft/ehrenfest_nacl.py 4.619 OK
lcao/fd2lcao_restart.py 5.162 OK
ext_potential/constant_e_field.py 0.909 OK
complex.py 4.452 OK
vdw/quick.py 2.538 OK
pathological/lcao_spos_derivative.py 4.236 OK
lrtddft2/H2O-lcao.py 2.120 OK
lrtddft2/Al2.py 4.904 OK
lcaotddft/simple.py 1.599 OK
lcaotddft/restart.py 2.373 OK
lcaotddft/fxc_is_xc.py 2.913 OK
lcaotddft/fxc_rpa.py 1.520 OK
lcaotddft/fxc_vs_linearize.py 3.910 OK
lcaotddft/replay.py 3.481 OK
lcaotddft/ksdecomp.py 4.468 OK
timelimit.py 10.537 OK
ralda/ralda_energy_N2.py 4.237 OK
parallel/lcao_complicated.py 5.046 OK
generic/bulk.py 5.113 OK
sic/scfsic_h2.py 4.308 OK
kpt_refine.py 2.382 OK
lcao/bulk.py 4.688 OK
reuse_wfs.py 7.004 OK
generic/2Al.py 6.221 OK
lrtddft/kssingles_Be.py 3.801 OK
generic/relax.py 5.874 OK
solvation/adm12.py 1.796 OK
solvation/lrtddft.py 2.128 OK
dscf/dscf_lcao.py 4.211 OK
generic/8Si.py 5.727 OK
utilities/partitioning.py 4.992 OK
xc/lxc_xcatom.py 4.078 OK
solvation/sfgcm06.py 2.016 OK
solvation/sss09.py 2.037 OK
gllb/atomic.py 3.028 OK
generic/guc_force.py 4.252 OK
ralda/ralda_energy_Ni.py 7.041 OK
utilities/simple_stm.py 6.611 OK
ofdft/ofdft_pbc.py 2.672 OK
gllb/restart_band_structure.py 7.619 OK
exx/exx.py 20.209 OK
Hubbard_U.py 6.405 OK
rpa/rpa_energy_Si.py 6.085 OK
dipole.py 7.053 OK
generic/IP_oxygen.py 6.363 OK
rpa/rpa_energy_Na.py 8.541 OK
parallel/fd_parallel.py 7.599 OK
solvation/poisson.py 1.631 OK
solvation/water_water.py 2.134 OK
xc/pygga.py 7.091 OK
pseudopotential/atompaw.py 4.517 OK
parallel/lcao_parallel.py 8.203 OK
xc/atomize.py 2.900 OK
lrtddft/excited_state.py 21.186 OK
gllb/ne_disc.py 7.321 OK
ofdft/ofdft.py 3.070 OK
response/bse_silicon.py 0.000 SKIPPED
tpss.py 2.101 OK
tddft/td_na2.py 8.716 OK
exx/coarse.py 15.126 OK
corehole/si.py 2.479 OK
mgga/mgga_sc.py 14.300 OK
Hubbard_U_Zn.py 2.610 OK
lrtddft/1.py 20.236 OK
gllb/spin.py 10.894 OK
parallel/fd_parallel_kpt.py 9.744 OK
generic/Cu.py 7.445 OK
vdw/ts09.py 1.883 OK
response/na_plasmon.py 20.607 OK
fermilevel.py 3.469 OK
ralda/ralda_energy_H2.py 6.032 OK
symmetry/kpoint_mapping.py 12.735 OK
response/diamond_absorption.py 9.380 OK
ralda/ralda_energy_Si.py 25.219 OK
jellium.py 4.086 OK
utilities/ldos.py 12.506 OK
solvation/swap_atoms.py 3.199 OK
xc/revPBE_Li.py 4.706 OK
ofdft/ofdft_scale.py 3.319 OK
parallel/lcao_parallel_kpt.py 14.995 OK
corehole/h2o_dks.py 12.610 OK
lcaotddft/parallel_options.py 5.170 OK
lcaotddft/lcaotddft_vs_lrtddft2.py 5.825 OK
lcaotddft/lcaotddft_vs_lrtddft2_rpa.py 4.491 OK
mgga/nsc_MGGA.py 15.118 OK
solvation/spinpol.py 5.429 OK
gllb/diamond.py 11.691 OK
vdw/quick_spin.py 7.588 OK
pw/expert_diag.py 1.310 OK
pathological/LDA_unstable.py 4.937 OK
response/bse_aluminum.py 3.443 OK
response/au02_absorption.py 19.877 OK
xc/tb09.py 18.527 OK
ext_potential/point_charge.py 4.209 OK
ase_features/wannierk.py 21.831 OK
ut_tddft.py 25.237 OK
response/pair.py 0.000 SKIPPED
rpa/rpa_energy_N2.py 22.577 OK
vdw/ar2.py 19.907 OK
solvation/forces_symmetry.py 7.846 OK
parallel/diamond_gllb.py 29.594 OK
xc/qna_force.py 18.256 OK
xc/qna_stress.py 54.189 OK
xc/qna_band.py 7.898 OK
xc/qna_spinpol.py 9.962 OK
beef.py 75.531 OK
response/chi0.py 30.920 OK
lrtddft/3.py 28.184 OK
response/chi0_intraband_test.py 8.632 OK
pathological/nonlocalset.py 34.225 OK
response/gw0_hBN.py 31.703 OK
xc/lb94.py 37.250 OK
pw/si_stress.py 42.888 OK
response/gw_hBN_extrapolate.py 31.959 OK
exx/AA_enthalpy.py 45.160 OK
response/na_plasmons.py 71.217 OK
response/na_plasmons_tetrahedron.py 84.147 OK
lcaotddft/gllbsc.py 62.864 OK
solvation/forces.py 16.820 OK
response/gw_MoS2_cut.py 24.888 OK
response/gwsi.py 74.413 OK
response/graphene.py 34.458 OK
response/symmetry.py 25.044 OK
pw/moleculecg.py 0.000 SKIPPED
potential.py 0.000 SKIPPED
lcao/pair_and_coulomb.py 0.000 SKIPPED
ase_features/asewannier.py 0.000 SKIPPED
pw/davidson_pw.py 0.000 SKIPPED
ase_features/neb.py 0.000 SKIPPED
utilities/wannier_ethylene.py 0.000 SKIPPED
muffintinpot.py 0.000 SKIPPED
xc/tb09.py 18.527 OK
ext_potential/point_charge.py 4.209 OK
ase_features/wannierk.py 21.831 OK
ut_tddft.py 25.237 OK
response/pair.py 0.000 SKIPPED
rpa/rpa_energy_N2.py 22.577 OK
vdw/ar2.py 19.907 OK
solvation/forces_symmetry.py 7.846 OK
parallel/diamond_gllb.py 29.594 OK
xc/qna_force.py 18.256 OK
xc/qna_stress.py 54.189 OK
xc/qna_band.py 7.898 OK
xc/qna_spinpol.py 9.962 OK
beef.py 75.531 OK
response/chi0.py 30.920 OK
lrtddft/3.py 28.184 OK
response/chi0_intraband_test.py 8.632 OK
pathological/nonlocalset.py 34.225 OK
response/gw0_hBN.py 31.703 OK
xc/lb94.py 37.250 OK
pw/si_stress.py 42.888 OK
response/gw_hBN_extrapolate.py 31.959 OK
exx/AA_enthalpy.py 45.160 OK
response/na_plasmons.py 71.217 OK
response/na_plasmons_tetrahedron.py 84.147 OK
lcaotddft/gllbsc.py 62.864 OK
solvation/forces.py 16.820 OK
response/gw_MoS2_cut.py 24.888 OK
response/gwsi.py 74.413 OK
response/graphene.py 34.458 OK
response/symmetry.py 25.044 OK
pw/moleculecg.py 0.000 SKIPPED
potential.py 0.000 SKIPPED
lcao/pair_and_coulomb.py 0.000 SKIPPED
ase_features/asewannier.py 0.000 SKIPPED
pw/davidson_pw.py 0.000 SKIPPED
ase_features/neb.py 0.000 SKIPPED
utilities/wannier_ethylene.py 0.000 SKIPPED
muffintinpot.py 0.000 SKIPPED
sic/nscfsic.py 0.000 SKIPPED
coreeig.py 0.000 SKIPPED
response/bse_MoS2_cut.py 47.194 OK
parallel/scalapack_mpirecv_crash.py 0.000 SKIPPED
=============================================================================
Ran 292 tests out of 315 in 1884.9 seconds
Tests skipped: 23
Tests failed: 1
=============================================================================
Michael Groves, PhD
Assistant Professor
Department of Chemistry and Biochemistry
California State University, Fullerton
mgroves at fullerton.edu<mailto:mgroves at fullerton.edu>
(657)278-7018
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