X + COSMO

From NWChem

Viewed 382 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 9
Posts 1541
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 46
Posts 218
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 5:47:39 AM PST - Thu, Feb 22nd 2018 by Xiongyan21

Forum Regular
Threads 46
Posts 218
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 5:41:52 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