From NWChem
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| 8:09:12 AM PDT - Wed, May 16th 2012 |
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QA
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Quite a few of the testing jobs have failed:
prop_h2o gives -0 instead of 0, not really problamatic
dplot pspw module crashes
oh2 should fail
sadsmall y and z seem to be mirrored
pspw pspw module crashes
pspw_SiC pspw module crashes
pspw_md pspw module crashes
paw pspw module crashes
pspw_polarizability pspw module crashes
pspw_stress pspw module crashes
band pspw module crashes
tce_cr_eom_t_ch_rohf right numbers, but in different order
tce_cr_eom_t_ozone crashes with segmentation violation
tce_active_ccsdt crashes with segmentation violation
tce_lr_ccsd_tq crashes with segmentation violation
tce_eomsd_eomsol1 crashes with segmentation violation
tce_eomsd_eomsol2 crashes with segmentation violation
tce_uracil_creomact crashes with segmentation violation
i2_zora_so no error, but different numbers
o2_zora_so no error, but different numbers
lys_qmmm no error, but different numbers
ethane_qmmm no error, but slightly different numbers
qmmm_opt0 no error, but different numbers
prop_ch3f z mirrored
ch3f_trans_cosmo no error, but slightly different numbers
ch3f_trans_cam_nmr no error, but slightly different numbers
acr_lcblyp no error, but slightly different numbers
h2o-response no error, but slightly different numbers
mep-test no error, but slightly different numbers
k6h2o crashes with unresolved atom types in fragment wat
mcscf_ch2 convergence failed
mcscf_ozone no error, but different numbers
sif_sodft no error, but slightly different numbers
tropt-ch3nh2 no error, but slightly different numbers
h3_dirdyvtst crashes with child process terminated prematurely
geom_load_xyz no such file or directory (xyz file not copied to scratch?)
h2o_hcons no error, but slightly different numbers
etf_hcons no error, but slightly different numbers
cnh5_m06-2x test not there
bq_nio convergence fails
ch3_m06-hf test not there
dntmc_h2o_nh3 could not find verified output (???)
talc pspw module crashes
aump2 crashes with segmentation violation
hess_nh3_dimer no error, but slightly different numbers
pbo_nesc1e no error, but slightly different numbers
oniom3 no error, but different numbers
cytosine_ccsd crashes with segmentation violation
h2o_selci no error, but slightly different numbers
tce_polar_ccsd_big crashes with segmentation violation
hess_biph crashes with segmentation violation
The pspw module causes a crash with no clear error message (something about MA_verify_allocator_stuff and D3dB_Vector_ISumAll popping stack).
The tce module often crashes with a segmentation violation.
I don't mind so much that these modules don't work, although I might be interested in the pspw module in the future.
In the cases that I've written "slightly different numbers", I mean to say that the difference are so small that I don't think it matters.
A couple of jobs give significantly different numbers though, and that worries me a bit: i2_zora_so, o2_zora_so, oniom3 for example. Any idea what could be wrong?
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Edited On 8:14:48 AM PDT - Wed, May 16th 2012 by Ivo
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