I replied from my other account, but it didn't seem to go to the list? Here's my reply for the archives:
On Mon, Jul 27, 2015 at 5:28 PM, Cohen, Ronald <rco...@carnegiescience.edu> wrote: > Actually, still having problems. The attached example shows what seems to > me an OK run, and obabel digests it fine, but for some reason xtalopt > doesn't take it and generates a new random structure instead. It doesn't > show up as a failure (in fact none of the runs do--even the obvious > failures. xtalopt just keeps going generating new structures like the > attached snapshot shows. Maybe something is wrong with my build, though > everything seemed OK. I am running on a new machine. Thanks for any help! > It looks like the parsers should still work for that file (at least for the energy terms that XtalOpt needs). I suspect that the candidate structures are being read in correctly, but are then failing some constraint set in XtalOpt (cell length, volume, angles, minimum interatomic distance, etc), getting kicked out, and replaced with new random structures, as seen in the screenshot. Do these rejected structures violate any of the configured cell constraints? Also, are you running on mac/linux or windows? XtalOpt will print a lot of information to stdout about these failed structures. On linux/mac, try starting avogadro from a terminal and watch the output for messages about rejected structures. On windows, just run avogadro normally, but run DebugView[1] at the same time to see the output. This should give a clearer idea of why the structures are being replaced. Hope this helps, Dave [1] https://technet.microsoft.com/en-us/Library/bb896647.aspx
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