From NWChem
Viewed 1221 times, With a total of 3 Posts
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Gets Around
Threads 37
Posts 107
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| 6:40:17 AM PST - Fri, Feb 16th 2018 |
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Hi,
In the latest versions NWChem in the src\solvation\cosmo_def_radii.F file appeared:
if(.not.geom_tag_to_element(aname, symb, elem, atn))
+ call errquit('cosmo def radii:cannot resolve tag'
+ //aname, 0,0)
This entry does not allow working with dummy points (X) in COSMO.
I deleted this entry. It seems to me that the program works correctly.
Could you fix it?
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 10
Posts 1667
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| 10:31:52 AM PST - Fri, Feb 16th 2018 |
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Could you please post this to the github issue NWChem channel at
https://github.com/nwchemgit/nwchem/issues
Please provide an input file showing the problem
Thanks, Edo
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Forum Vet
Threads 68
Posts 327
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| 7:28:46 PM PST - Mon, Feb 19th 2018 |
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I have tried the calculations with and without an entity X based on the input provided on Github using NWCHEM6.8 unchanged on both Ubuntu17.10 and macOS High Sierra 10.13.3(compiled on 10.13.2), and all can finish with results having definitely negligible differences.
I have put the log files on your GitHub topic.
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Edited On 6:47:39 AM PST - Thu, Feb 22nd 2018 by Xiongyan21
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Forum Vet
Threads 68
Posts 327
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| 3:47:26 AM PST - Tue, Feb 20th 2018 |
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I was told on Github that the input provided there missed group cosmo.
When it is added, the error can be reproduced with the entity X.
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Edited On 6:41:52 PM PST - Wed, Feb 21st 2018 by Xiongyan21
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