Error while using GENNBO6 on large molecules

Error while using GENNBO6 on large molecules

Postby ayushnarsaria » Fri Jan 22, 2016 5:32 am

Hello Everyone. I am very new to NBO usage.
I am using GENNBO6 for nalaysing second order perturbation calculations but I always get an error while I run the FILE47 generated by ADFNBO. It works well for the small moelcules but I not for the large ones like ~ 100 atoms.

The error is:

/home/v01/adf2013.01/bin/gennbo6: line 281: 45010 Killed "$PROG" "$@"

I checked the line 281 on FILE47 but there isn't any ambiguity there.
It would be great if you can provide some help here.
ayushnarsaria
 
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Re: Error while using GENNBO6 on large molecules

Postby ericg » Thu May 05, 2016 3:33 pm

You might ask this question of an ADF developer. The error message isn't a recognizable one from the NBO6 program (or its GenNBO front-end), so I suspect that ADF is the culprit.

Eric
ericg
 
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