| 4:07:42 AM PDT - Thu, Sep 4th 2014 |
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QA QM test results for 6.5 beta
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Now had time to finish the doqmtests for the 6.5 beta version.
Failed tests
All(?) pspw tests. I remember these being a real hassle to get to compile correctly for a long time, so didn't look that much into it.
dplot
hess_nh3_ub3lyp
pspw
pspw_SiC
pspw_md
paw
pspw_polarizability
pspw_stress
band
talc
nwxc_pspw_1he
nwxc_pspw_3he
nwxc_pspw_1ne
nwxc_pspw_4n
nwxc_pspw_1ar
nwxc_pspw_4p
nwxc_pspw_1kr
nwxc_pspw_4as
nwxc_pspw_1xe
nwxc_pspw_4sb
ch4_zts
ch4cl_zts
Also, the Davidson restart tests fail, with "maximum exceeded restarting Davidson solver"
tddft_h2o_mxvc20
tddft_h2o_uhf_mxvc20
Memory and excution errors
Probably due to low memory on my machine, might be something else, though:
li2h2_tce_ccsd
qmmm_grad0
lys_qmmm
ethane_qmmm
tce_hyperpolar_ccsd_big
"Odd" failures
pbo_nesc1e, h2o_selci; failed with:
bas_input: nosegment option disabled
k6h2o; failed with:
Created fragment wat.frg_TMP
Unresolved atom types in fragment wat
neb-fch3cl:
Slightly different results from the onset
Failures probably due to new/different output in 6.5
tce_cr_eom_t_ch_rohf:
Finds the same energies but in different order
oniom4:
Apparently printout very different in 6.5-beta, causing parsing problems for test script
qmmm_opt0:
Plenty of _almost_ identical output...
o2_bnl, h2o_raman_3:
Apparently 6.5 just prints out much more detail that is caught by nwparse
aump2, n2_ccsd, grad_nh3_trimer, hess_nh3, hess_nh3_dimer, mp2_si2h6, cytosine_ccsd:
6.5 prints out SCS energies as well, confusing nwparse
"Last decimal" fails
Results differing in the last (or almost) decimal:
autosym
bsse_dft_trimer
cosmo_h3co
h2o_diag_to_cg_ub3lyp
dft_cr2
dft_x
dielsalder
dft_ozone
sadsmall
dft_xdm1
hi_zora_sf
o2_zora_so
ch3f-lc-wpbe
ch3f-lc-wpbeh
prop_ch3f
ch3radical_rot
ch3radical_unrot
cho_bp_props
prop_cg_nh3_b3lyp
acr_lcblyp
h2o-response
mep-test
tropt-ch3nh2
h3_dirdyvtst
h2o_hcons
etf_hcons
neb-isobutene
hess_biph
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