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7.2.0 fails gradients of bare ecps which <=7.0.2 works #801
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chemsh
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7.2.0 fails calculating electric field contribution for which it worked in 7.0.2
7.2.0 fails calculating electric field contribution for which 7.0.2 works
Jun 19, 2023
chemsh
changed the title
7.2.0 fails calculating electric field contribution for which 7.0.2 works
7.2.0 fails calculating electric field contribution for which <=7.0.2 works
Jun 19, 2023
edoapra
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7.2.0 fails calculating electric field contribution for which <=7.0.2 works
7.2.0 fails gradients of bare ecps which <=7.0.2 works
Jun 20, 2023
edoapra
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Jun 20, 2023
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A fix now now available both in the master and hotfix/release-7-2-0 branch |
Dear Edo, thank you so much for the prompt response and hotfix! I can confirm hotfix/release-7-2-0 works for our tests again. I am closing the current Issue now. Kind regards, You |
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Dear NWChem Team,
we find a fundamental bug when testing NWChem 7.2.0 for ChemShell. Please see the attached example input and script used for compiling NWChem (both renamed as .txt). This is a test case of gradients on the background point charges which has been stable for many years. With NWChem 7.2.0 it fails with the message, either in serial or parallel:
I've traced back to function
hnd_elfcon_0
around line 262 in property/hnd_elfcon.F:call ga_get(g_dens, bf_lo_i, bf_hi_i, bf_lo_j,
wherebf_lo_i
andbf_hi_i
became0
and-1
, respectively. I think it's a bug in the code because these lines are new in 7.2.0. @dmejiarAs metal oxide is one of the most common types of simulation in ChemShell, we appreciate if you could take a look at this issue. Thank you very much.
Kind regards,
You
compile_nwchem_on_ubuntu.txt
mgo_nwchem_bug.txt
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