minor bug in QM/MM NEB code

From NWChem

Viewed 1902 times, With a total of 0 Posts
Jump to: navigation, search

Just Got Here
Threads 2
Posts 3

I was trying to run a QM/MM NEB simulation today and I was having trouble, since the code generated the error "nion_bead_list failed." I noticed that someone else got this error (http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id1053/qmmm_fep_and_qmmm_NEB_module...) and noticed that there was a change in a newer code version from using the term neb_bead to bead in the RTDB keys. So I did some searching and found that the file src/qmmm/qmmm_geom.F is causing an inconsistency in the code, since it's still storing keys with neb_bead_ and not bead_. I changed line 289 of that file (I am using some version of NWChem 6.3) to read

14      format('bead_',i6.6,":geom")

rather than

14      format('neb_bead_',i6.6,":geom")

and recompiled and it worked fine. I looked at NWChem 6.5 and this seems not to be fixed. Not sure this is being posted to the right place but if not please redirect me.

Jerry Karp

Forum >> NWChem's corner >> QMMM

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

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