minor bug in QM/MM NEB code

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Hi,

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.

Thanks,
Jerry Karp


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