NWChem 6.6: bug in geometry optimization

From NWChem

Announcement Viewed 1991 times, With a total of 0 Posts
Jump to: navigation, search
Forum >> NWChem's corner >> Feedback

Forum Vet
Threads 7
Posts 1356
2:50:19 PM PST - Thu, Jan 28th 2016
We have recently discovered a bug in the geometry optimization that was introduced in the 6.6 development cycle.
The bug could manifest itself by dramatically increasing the number of geometry optimization steps required to optimize a structure.

The patch is available at
http://www.nwchem-sw.org/download.php?f=Driver_smalleig.patch.gz


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
Retrieved from "http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id1944/NWChem_6.6:_bug_in_geometry_opti....html"