[gpaw-users] GPAW 1.4.0 on SDSC Comet aeatom.py failed test
Tuomas Rossi
tuomas.rossi at chalmers.se
Sun Aug 12 11:12:49 CEST 2018
Hi Michael,
Great! Thank you for testing!
A fix to the timelimit.py test is committed to GPAW in https://gitlab.com/gpaw/gpaw/merge_requests/408
Best,
Tuomas
________________________________
From: Groves, Michael <mgroves at Fullerton.edu>
Sent: Sunday, August 12, 2018 6:55:23 AM
To: Tuomas Rossi; gpaw-users at listserv.fysik.dtu.dk; Gaël Donval
Subject: Re: [gpaw-users] GPAW 1.4.0 on SDSC Comet aeatom.py failed test
Hi Tuomas, Gaël, and GPAW Users,
I followed Tuomas’ instructions and increased the maxiter to 1000 and ran the tests again. They all passed, including the timelimit.py test. Again, I appreciate all the help solving these issues!
Michael
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
http://kepler.fullerton.edu/~mgroves
From: Tuomas Rossi <tuomas.rossi at chalmers.se<mailto:tuomas.rossi at chalmers.se>>
Date: Saturday, August 11, 2018 at 7:01 AM
To: test <mgroves at Fullerton.edu<mailto:mgroves at Fullerton.edu>>, "gpaw-users at listserv.fysik.dtu.dk<mailto:gpaw-users at listserv.fysik.dtu.dk>" <gpaw-users at listserv.fysik.dtu.dk<mailto:gpaw-users at listserv.fysik.dtu.dk>>
Subject: Re: [gpaw-users] GPAW 1.4.0 on SDSC Comet aeatom.py failed test
Hi Michael,
The timelimit.py test sets up "never-ending" calculations and stops them within 5 seconds by using the TimeLimiter observer. This is a convenience feature for users and shouldn't be in use internally anywhere. However, it would be useful to understand what is causing the test to fail. One possibility is that the test is able to run all 100 SCF cycles within 5 seconds before TimeLimiter kicks in. Could you try out if changing `maxiter = 100` on line https://gitlab.com/gpaw/gpaw/blob/master/gpaw/test/timelimit.py#L12<https://urldefense.proofpoint.com/v2/url?u=https-3A__gitlab.com_gpaw_gpaw_blob_master_gpaw_test_timelimit.py-23L12&d=DwMF-g&c=GlhIK-Z7Itify6iax27XCf9KYFXDgbS2ET58kP-Ckgw&r=fy2rT8-k0lNvT8oxNX2MY4omWvs7tuHs5-w51rh-smU&m=pbH5rNAWyMmm8SpoJy2lId_mGxPw6zGn0_-sux_NQ0g&s=qpA94kBJnvpTTNj8_IXRY0FhH1LyUdoYZzPqtBiGWqU&e=> to `maxiter = 1000` makes the test pass?
Best regards,
Tuomas
________________________________
From: gpaw-users-bounces at listserv.fysik.dtu.dk<mailto:gpaw-users-bounces at listserv.fysik.dtu.dk> <gpaw-users-bounces at listserv.fysik.dtu.dk<mailto:gpaw-users-bounces at listserv.fysik.dtu.dk>> on behalf of Groves, Michael via gpaw-users <gpaw-users at listserv.fysik.dtu.dk<mailto:gpaw-users at listserv.fysik.dtu.dk>>
Sent: Friday, August 10, 2018 22:28
To: gpaw-users at listserv.fysik.dtu.dk<mailto:gpaw-users at listserv.fysik.dtu.dk>
Subject: Re: [gpaw-users] GPAW 1.4.0 on SDSC Comet aeatom.py failed test
Hi Ole, Jens and the GPAW users list,
I really appreciate the insight! I was provided access to the 2018 Intel parallel studio (2018.1.163) and compiled my own Python (2.7.15), numpy (1.15.0), scipy (1.1.0). I reran the GPAW tests and timelimit.py failed. I’m inclined to ignore that error since I won’t be using that function. Given that it looks like it was newly added and I have limited experience with it, is it used somewhere without being invoked by the user requiring a more thorough investigation of why this error occurred? Also, I received a FutureWarning for vdw/quick.py. Should I be concerned with that?
Thanks again for all your help!
Michael
python-2.7.15 /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-1.15.0 /home/groves/DFT/Python-2.7.15/install/lib/python2.7/site-packages/numpy-1.15.0-py2.7-linux-x86_64.egg/numpy/
scipy-1.1.0 /home/groves/DFT/Python-2.7.15/install/lib/python2.7/site-packages/scipy-1.1.0-py2.7-linux-x86_64.egg/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-HDDjju
Jobs: 1, Cores: 8, debug-mode: False
=============================================================================
linalg/gemm_complex.py 0.013 OK
ase_features/ase3k_version.py 0.009 OK
kpt.py 0.013 OK
mpicomm.py 0.009 OK
pathological/numpy_core_multiarray_dot.py 0.009 OK
eigen/cg2.py 0.011 OK
fd_ops/laplace.py 0.000 SKIPPED
linalg/lapack.py 0.010 OK
linalg/eigh.py 0.010 OK
parallel/submatrix_redist.py 0.011 OK
lfc/second_derivative.py 0.014 OK
parallel/parallel_eigh.py 0.009 OK
lfc/gp2.py 0.009 OK
linalg/blas.py 0.012 OK
Gauss.py 0.013 OK
symmetry/check.py 0.364 OK
fd_ops/nabla.py 0.062 OK
linalg/dot.py 0.011 OK
linalg/mmm.py 0.010 OK
xc/lxc_fxc.py 0.011 OK
xc/pbe_pw91.py 0.010 OK
fd_ops/gradient.py 0.011 OK
maths/erf.py 0.009 OK
lfc/lf.py 0.011 OK
maths/fsbt.py 0.043 OK
parallel/compare.py 0.011 OK
vdw/libvdwxc_functionals.py 0.000 SKIPPED
radial/integral4.py 0.105 OK
linalg/zher.py 0.019 OK
fd_ops/gd.py 0.011 OK
pw/interpol.py 0.010 OK
poisson/screened_poisson.py 0.065 OK
xc/xc.py 0.026 OK
xc/XC2.py 0.022 OK
radial/yukawa_radial.py 0.010 OK
vdw/potential.py 0.010 OK
radial/lebedev.py 0.016 OK
occupations.py 0.031 OK
lfc/derivatives.py 0.013 OK
pw/reallfc.py 0.101 OK
parallel/pblas.py 0.046 OK
fd_ops/non_periodic.py 0.011 OK
spectrum.py 0.013 OK
pw/lfc.py 0.071 OK
gauss_func.py 0.148 OK
multipoletest.py 0.191 OK
cluster.py 0.117 OK
poisson/poisson.py 0.037 OK
poisson/poisson_asym.py 0.071 OK
parallel/arraydict_redist.py 0.012 OK
parallel/scalapack.py 0.035 OK
gauss_wave.py 0.104 OK
fd_ops/transformations.py 0.015 OK
parallel/blacsdist.py 0.012 OK
pbc.py 0.629 OK
atoms_too_close.py 0.494 OK
ext_potential/harmonic.py 0.467 OK
atoms_mismatch.py 0.012 OK
setup_basis_spec.py 0.021 OK
overlap.py 1.489 OK
pw/direct.py 0.010 OK
vdw/libvdwxc_spin.py 0.000 SKIPPED
timing.py 0.303 OK
parallel/ut_parallel.py 1.001 OK
lcao/density.py 0.989 OK
pw/stresstest.py 0.398 OK
pw/fftmixer.py 0.708 OK
symmetry/usesymm.py 0.909 OK
coulomb.py 0.131 OK
xc/xcatom.py 0.533 OK
force_as_stop.py 0.512 OK
vdwradii.py 0.581 OK
ase_features/ase3k.py 0.868 OK
pathological/numpy_zdotc_graphite.py 0.729 OK
utilities/eed.py 0.956 OK
lcao/dos.py 0.890 OK
solvation/nan_radius.py 0.441 OK
solvation/pbc_pos_repeat.py 0.285 OK
lcao/generate_ngto.py 0.000 SKIPPED
linalg/gemv.py 0.992 OK
fileio/idiotproof_setup.py 1.579 OK
radial/ylexpand.py 0.923 OK
eigen/keep_htpsit.py 1.104 OK
xc/gga_atom.py 0.781 OK
generic/hydrogen.py 1.414 OK
aeatom.py 0.339 OK
ase_features/plt.py 1.213 OK
ds_beta.py 1.218 OK
multipoleH2O.py 1.246 OK
spinorbit_Kr.py 0.000 SKIPPED
stdout.py 1.402 OK
lcao/largecellforce.py 0.913 OK
parallel/scalapack_diag_simple.py 0.331 OK
fixdensity.py 1.912 OK
pseudopotential/ah.py 1.554 OK
lcao/gllb_si.py 0.777 OK
fileio/wfs_io.py 1.534 OK
lrtddft/2.py 1.667 OK
fileio/file_reference.py 1.166 OK
fileio/restart.py 1.172 OK
broydenmixer.py 1.860 OK
pw/fulldiagk.py 1.713 OK
ext_potential/external.py 1.698 OK
ext_potential/external_pw.py 2.215 OK
lcao/atomic_corrections.py 1.619 OK
vdw/libvdwxc_h2.py 0.000 SKIPPED
generic/mixer.py 1.761 OK
parallel/lcao_projections.py 1.888 OK
lcao/h2o.py 1.836 OK
corehole/h2o.py 1.643 OK
fileio/wfs_auto.py 1.660 OK
pw/fulldiag.py 1.795 OK
symmetry/symmetry_ft.py 1.558 OK
response/aluminum_EELS_RPA.py 1.541 OK
poisson/poisson_extended.py 1.013 OK
solvation/vacuum.py 2.688 OK
vdw/libvdwxc_mbeef.py 0.000 SKIPPED
pseudopotential/sg15_hydrogen.py 2.170 OK
parallel/augment_grid.py 4.513 OK
utilities/ewald.py 1.315 OK
symmetry/symmetry.py 1.837 OK
xc/revPBE.py 2.249 OK
xc/nonselfconsistentLDA.py 2.489 OK
response/aluminum_EELS_ALDA.py 2.196 OK
spin/spin_contamination.py 1.915 OK
inducedfield_lrtddft.py 2.934 OK
generic/H_force.py 1.680 OK
symmetry/usesymm2.py 2.052 OK
mgga/mgga_restart.py 2.198 OK
fixocc.py 2.639 OK
spin/spinFe3plus.py 2.162 OK
fermisplit.py 1.817 OK
generic/Cl_minus.py 2.516 OK
lrtddft/pes.py 1.765 OK
generic/proton.py 2.325 OK
corehole/h2o_recursion.py 2.533 OK
xc/nonselfconsistent.py 2.667 OK
spin/spinpol.py 2.878 OK
eigen/cg.py 2.684 OK
parallel/kptpar.py 3.038 OK
utilities/elf.py 2.774 OK
eigen/blocked_rmm_diis.py 2.578 OK
pw/slab.py 2.119 OK
generic/si.py 4.123 OK
lcao/bsse.py 2.423 OK
parallel/lcao_hamiltonian.py 2.190 OK
xc/degeneracy.py 3.138 OK
fileio/refine.py 2.227 OK
solvation/pbc.py 0.974 OK
generic/asym_box.py 2.407 OK
linalg/gemm.py 0.127 OK
generic/al_chain.py 3.169 OK
fileio/parallel.py 2.159 OK
fixmom.py 3.014 OK
exx/unocc.py 4.204 OK
eigen/davidson.py 4.492 OK
vdw/H_Hirshfeld.py 2.136 OK
parallel/redistribute_grid.py 2.712 OK
aedensity.py 3.385 OK
pw/h.py 3.339 OK
lrtddft/apmb.py 3.831 OK
pseudopotential/hgh_h2o.py 3.416 OK
poisson/poisson_restart.py 0.000 SKIPPED
poisson/poisson_extravacuum.py 0.000 SKIPPED
fdtd/ed_wrapper.py 3.910 OK
fdtd/ed_shapes.py 3.103 OK
fdtd/ed.py 3.929 OK
fdtd/ed_inducedfield.py 4.748 OK
inducedfield_td.py 3.212 OK
pw/bulk.py 3.589 OK
gllb/ne.py 3.533 OK
lcao/force.py 2.625 OK
xc/pplda.py 3.588 OK
response/test_unit_sphere_area.py 15.130 OK
fileio/restart_density.py 1.626 OK
rpa/rpa_energy_Ni.py 3.907 OK
tddft/be_nltd_ip.py 4.288 OK
ibzqpt.py 4.564 OK
noncollinear/o2.py 0.002 SKIPPED
generic/si_primitive.py 2.326 OK
tddft/ehrenfest_nacl.py 4.652 OK
lcao/fd2lcao_restart.py 5.114 OK
ext_potential/constant_e_field.py 1.014 OK
complex.py 4.476 OK
vdw/quick.py /home/groves/DFT/gpaw-1.4.0/install/lib/python2.7/site-packages/gpaw/xc/vdw.py:833: FutureWarning: Using a non-tuple sequence for multidimensional indexing is deprecated; use `arr[tuple(seq)]` instead of `arr[seq]`. In the future this will be interpreted as an array index, `arr[np.array(seq)]`, which will result either in an error or a different result.
v_g += v0_g[slice]
/home/groves/DFT/gpaw-1.4.0/install/lib/python2.7/site-packages/gpaw/xc/vdw.py:833: FutureWarning: Using a non-tuple sequence for multidimensional indexing is deprecated; use `arr[tuple(seq)]` instead of `arr[seq]`. In the future this will be interpreted as an array index, `arr[np.array(seq)]`, which will resul
t either in an error or a different result.
v_g += v0_g[slice]
/home/groves/DFT/gpaw-1.4.0/install/lib/python2.7/site-packages/gpaw/xc/vdw.py:834: FutureWarning: Using a non-tuple sequence for multidimensional indexing is deprecated; use `arr[tuple(seq)]` instead of `arr[seq]`. In the future this will be interpreted as an array index, `arr[np.array(seq)]`, which will result either in an error or a different result.
deda2_g += deda20_g[slice]
/home/groves/DFT/gpaw-1.4.0/install/lib/python2.7/site-packages/gpaw/xc/vdw.py:833: FutureWarning: Using a non-tuple sequence for multidimensional indexing is deprecated; use `arr[tuple(seq)]` instead of `arr[seq]`. In the future this will be interpreted as an array index, `arr[np.array(seq)]`, which will result either in an error or a different result.
v_g += v0_g[slice]
/home/groves/DFT/gpaw-1.4.0/install/lib/python2.7/site-packages/gpaw/xc/vdw.py:834: FutureWarning: Using a non-tuple sequence for multidimensional indexing is deprecated; use `arr[tuple(seq)]` instead of `arr[seq]`. In the future this will be interpreted as an array index, `arr[np.array(seq)]`, which will result either in an error or a different result.
deda2_g += deda20_g[slice]
/home/groves/DFT/gpaw-1.4.0/install/lib/python2.7/site-packages/gpaw/xc/vdw.py:833: FutureWarning: Using a non-tuple sequence for multidimensional indexing is deprecated; use `arr[tuple(seq)]` instead of `arr[seq]`. In the future this will be interpreted as an array index, `arr[np.array(seq)]`, which will result either in an error or a different result.
v_g += v0_g[slice]
/home/groves/DFT/gpaw-1.4.0/install/lib/python2.7/site-packages/gpaw/xc/vdw.py:834: FutureWarning: Using a non-tuple sequence for multidimensional indexing is deprecated; use `arr[tuple(seq)]` instead of `arr[seq]`. In the future this will be interpreted as an array index, `arr[np.array(seq)]`, which will result either in an error or a different result.
deda2_g += deda20_g[slice]
/home/groves/DFT/gpaw-1.4.0/install/lib/python2.7/site-packages/gpaw/xc/vdw.py:833: FutureWarning: Using a non-tuple sequence for multidimensional indexing is deprecated; use `arr[tuple(seq)]` instead of `arr[seq]`. In the future this will be interpreted as an array index, `arr[np.array(seq)]`, which will result either in an error or a different result.
v_g += v0_g[slice]
/home/groves/DFT/gpaw-1.4.0/install/lib/python2.7/site-packages/gpaw/xc/vdw.py:834: FutureWarning: Using a non-tuple sequence for multidimensional indexing is deprecated; use `arr[tuple(seq)]` instead of `arr[seq]`. In the future this will be interpreted as an array index, `arr[np.array(seq)]`, which will result either in an error or a different result.
deda2_g += deda20_g[slice]
/home/groves/DFT/gpaw-1.4.0/install/lib/python2.7/site-packages/gpaw/xc/vdw.py:833: FutureWarning: Using a non-tuple sequence for multidimensional indexing is deprecated; use `arr[tuple(seq)]` instead of `arr[seq]`. In the future this will be interpreted as an array index, `arr[np.array(seq)]`, which will result either in an error or a different result.
v_g += v0_g[slice]
/home/groves/DFT/gpaw-1.4.0/install/lib/python2.7/site-packages/gpaw/xc/vdw.py:834: FutureWarning: Using a non-tuple sequence for multidimensional indexing is deprecated; use `arr[tuple(seq)]` instead of `arr[seq]`. In the future this will be interpreted as an array index, `arr[np.array(seq)]`, which will result either in an error or a different result.
deda2_g += deda20_g[slice]
/home/groves/DFT/gpaw-1.4.0/install/lib/python2.7/site-packages/gpaw/xc/vdw.py:833: FutureWarning: Using a non-tuple sequence for multidimensional indexing is deprecated; use `arr[tuple(seq)]` instead of `arr[seq]`. In the future this will be interpreted as an array index, `arr[np.array(seq)]`, which will result either in an error or a different result.
v_g += v0_g[slice]
/home/groves/DFT/gpaw-1.4.0/install/lib/python2.7/site-packages/gpaw/xc/vdw.py:834: FutureWarning: Using a non-tuple sequence for multidimensional indexing is deprecated; use `arr[tuple(seq)]` instead of `arr[seq]`. In the future this will be interpreted as an array index, `arr[np.array(seq)]`, which will result either in an error or a different result.
deda2_g += deda20_g[slice]
/home/groves/DFT/gpaw-1.4.0/install/lib/python2.7/site-packages/gpaw/xc/vdw.py:834: FutureWarning: Using a non-tuple sequence for multidimensional indexing is deprecated; use `arr[tuple(seq)]` instead of `arr[seq]`. In the future this will be interpreted as an array index, `arr[np.array(seq)]`, which will result either in an error or a different result.
deda2_g += deda20_g[slice]
/home/groves/DFT/gpaw-1.4.0/install/lib/python2.7/site-packages/gpaw/xc/vdw.py:833: FutureWarning: Using a non-tuple sequence for multidimensional indexing
is deprecated; use `arr[tuple(seq)]` instead of `arr[seq]`. In the future this will be interpreted as an array index, `arr[np.array(seq)]`, which will result either in an error or a different result.
v_g += v0_g[slice]
/home/groves/DFT/gpaw-1.4.0/install/lib/python2.7/site-packages/gpaw/xc/vdw.py:834: FutureWarning: Using a non-tuple sequence for multidimensional indexing is deprecated; use `arr[tuple(seq)]` instead of `arr[seq]`. In the future this will be interpreted as an array index, `arr[np.array(seq)]`, which will result either in an error or a different result.
deda2_g += deda20_g[slice]
2.788 OK
pathological/lcao_spos_derivative.py 4.558 OK
lrtddft2/H2O-lcao.py 2.258 OK
lrtddft2/Al2.py 5.170 OK
lcaotddft/simple.py 1.650 OK
lcaotddft/restart.py 2.291 OK
lcaotddft/fxc_is_xc.py 2.964 OK
lcaotddft/fxc_rpa.py 1.563 OK
lcaotddft/fxc_vs_linearize.py 4.049 OK
lcaotddft/replay.py 3.550 OK
lcaotddft/ksdecomp.py 4.242 OK
timelimit.py 5.030 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/timelimit.py", line 23, in <module>
assert calc.scf.maxiter < maxiter, 'TimeLimiter did not break the SCF loop'
AssertionError: TimeLimiter did not break the SCF loop
#############################################################################
ralda/ralda_energy_N2.py 4.223 OK
parallel/lcao_complicated.py 5.163 OK
generic/bulk.py 5.032 OK
sic/scfsic_h2.py 4.364 OK
kpt_refine.py 2.314 OK
lcao/bulk.py 5.246 OK
reuse_wfs.py 7.183 OK
generic/2Al.py 6.151 OK
lrtddft/kssingles_Be.py 3.912 OK
generic/relax.py 6.060 OK
solvation/adm12.py 1.839 OK
solvation/lrtddft.py 2.095 OK
dscf/dscf_lcao.py 4.276 OK
generic/8Si.py 5.648 OK
utilities/partitioning.py 5.382 OK
xc/lxc_xcatom.py 4.331 OK
solvation/sfgcm06.py 2.045 OK
solvation/sss09.py 1.991 OK
gllb/atomic.py 3.801 OK
generic/guc_force.py 4.829 OK
ralda/ralda_energy_Ni.py 6.761 OK
utilities/simple_stm.py 6.641 OK
ofdft/ofdft_pbc.py 2.851 OK
gllb/restart_band_structure.py 7.592 OK
exx/exx.py 21.322 OK
Hubbard_U.py 6.594 OK
rpa/rpa_energy_Si.py 5.611 OK
dipole.py 7.878 OK
generic/IP_oxygen.py 6.365 OK
rpa/rpa_energy_Na.py 6.272 OK
parallel/fd_parallel.py 7.906 OK
solvation/poisson.py 1.694 OK
solvation/water_water.py 2.108 OK
xc/pygga.py 7.292 OK
pseudopotential/atompaw.py 4.337 OK
parallel/lcao_parallel.py 8.611 OK
xc/atomize.py 3.250 OK
lrtddft/excited_state.py 21.953 OK
gllb/ne_disc.py 7.474 OK
ofdft/ofdft.py 3.341 OK
response/bse_silicon.py 0.000 SKIPPED
tpss.py 2.253 OK
tddft/td_na2.py 9.089 OK
exx/coarse.py 15.918 OK
corehole/si.py 2.730 OK
mgga/mgga_sc.py 15.717 OK
Hubbard_U_Zn.py 2.922 OK
lrtddft/1.py 20.395 OK
gllb/spin.py 11.298 OK
parallel/fd_parallel_kpt.py 10.750 OK
generic/Cu.py 7.951 OK
vdw/ts09.py 1.929 OK
response/na_plasmon.py 20.517 OK
fermilevel.py 3.620 OK
ralda/ralda_energy_H2.py 5.762 OK
symmetry/kpoint_mapping.py 13.770 OK
response/diamond_absorption.py 9.145 OK
ralda/ralda_energy_Si.py 21.219 OK
jellium.py 4.072 OK
utilities/ldos.py 12.748 OK
solvation/swap_atoms.py 3.271 OK
xc/revPBE_Li.py 4.641 OK
ofdft/ofdft_scale.py 3.521 OK
parallel/lcao_parallel_kpt.py 14.532 OK
corehole/h2o_dks.py 12.917 OK
lcaotddft/parallel_options.py 5.197 OK
lcaotddft/lcaotddft_vs_lrtddft2.py 6.098 OK
lcaotddft/lcaotddft_vs_lrtddft2_rpa.py 4.890 OK
mgga/nsc_MGGA.py 15.112 OK
solvation/spinpol.py 5.502 OK
gllb/diamond.py 11.671 OK
vdw/quick_spin.py 8.266 OK
pw/expert_diag.py 1.300 OK
pathological/LDA_unstable.py 5.654 OK
pathological/LDA_unstable.py 5.654 OK
response/bse_aluminum.py 3.349 OK
response/au02_absorption.py 21.937 OK
xc/tb09.py 15.487 OK
ext_potential/point_charge.py 4.566 OK
ase_features/wannierk.py 22.218 OK
ut_tddft.py 24.553 OK
response/pair.py 0.000 SKIPPED
rpa/rpa_energy_N2.py 23.272 OK
vdw/ar2.py 21.001 OK
solvation/forces_symmetry.py 7.571 OK
parallel/diamond_gllb.py 30.544 OK
xc/qna_force.py 19.840 OK
xc/qna_stress.py 55.370 OK
xc/qna_band.py 8.420 OK
xc/qna_spinpol.py 10.648 OK
beef.py 77.452 OK
response/chi0.py 28.859 OK
lrtddft/3.py 28.561 OK
response/chi0_intraband_test.py 8.305 OK
pathological/nonlocalset.py 32.661 OK
response/gw0_hBN.py 33.799 OK
xc/lb94.py 38.256 OK
pw/si_stress.py 43.601 OK
response/gw_hBN_extrapolate.py 30.375 OK
exx/AA_enthalpy.py 45.293 OK
response/na_plasmons.py 69.025 OK
response/na_plasmons_tetrahedron.py 80.994 OK
lcaotddft/gllbsc.py 64.519 OK
solvation/forces.py 16.397 OK
response/gw_MoS2_cut.py 23.733 OK
response/gwsi.py 70.940 OK
response/graphene.py 34.886 OK
response/symmetry.py 25.192 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 45.098 OK
parallel/scalapack_mpirecv_crash.py 0.000 SKIPPED
=============================================================================
Ran 292 tests out of 315 in 1892.9 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
On 8/8/18, 3:37 AM, "Jens Jørgen Mortensen" <jjmo at dtu.dk<mailto:jjmo at dtu.dk>> wrote:
>On 08/08/2018 09:24 AM, Ole Holm Nielsen via gpaw-users wrote:
>> "Groves, Michael" <mgroves at Fullerton.edu<mailto:mgroves at Fullerton.edu>> wrote:
>>> 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!
>>
>> I hope my 2 cents would qualify as "any help": The Intel compilers,
>> MKL and MPI which you list are *really antiquated*! Most likely they
>> will be the cause of your problems. I suggest that you ask the SDSC
>> Comet support if they can provide up-to-date Intel tools. Otherwise
>> you're probably better off using the GCC compiler and other Open
>> Source packages.
>>
>> FYI, the current Intel compiler and tools versions are:
>>
>> * Intel compiler: icc 2018.3.222 (parallel_studio_xe_2018_update3)
>> * Intel MKL: l_mkl_2018.3.222
>> * Intel MPI: l_mpi_2018.3.222
>
>It could also be a too old version of scipy.
>
>Jens Jørgen
>
>> Best regards,
>> Ole
>>
>
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