X + COSMO

From NWChem

Viewed 709 times, With a total of 3 Posts
Jump to: navigation, search

Gets Around
Threads 36
Posts 106
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?

Forum Vet
Threads 10
Posts 1594
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

Forum Regular
Threads 56
Posts 268
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.
Edited On 6:47:39 AM PST - Thu, Feb 22nd 2018 by Xiongyan21

Forum Regular
Threads 56
Posts 268
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.
Edited On 6:41:52 PM PST - Wed, Feb 21st 2018 by Xiongyan21


Forum >> NWChem's corner >> Feedback



Who's here now Members 0 Guests 1 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC