I can pretty much crash it at will, so just let me know how I can provide useful debugging info. I would have sent info in already, but all I get is "avogadro.exe has stopped working..." There aren't any details to copy.
One thing I've noticed that is repeatable is copying certain groups of atoms. I don't know what it is about them. It's not a lot of atoms (< 100) and it's not all groups of atoms (even larger ones), but I have some that will do it 100% of the time. This is on the 1.1 beta -- I haven't tried 1.0.3 (I uninstalled it prior to installing 1.1 -- can they coexist?). Sincerely, James > -----Original Message----- > From: Geoff Hutchison [mailto:[email protected]] > Sent: Saturday, July 21, 2012 10:29 PM > To: [email protected] > Subject: Re: [Avogadro-Discuss] GPU acceleration, Avogadro 2.0 > > > As general feedback, the software is great so far (it does crash > > frequently, but I just save often and I haven't been bothered enough > > by it to track down why it might be -- perhaps my Nvidia drivers) > > I have heard anecdotal reports on Windows 7. My students (with integrated > graphics) don't usually have these issues, so I suspect updating drivers might > help. If you're willing to help us debug these issues, we'd be thrilled. > > > My only real concern is that my machine will end up not allowing me to > > work with the number of atoms I want, although my impression is that this > is frequently true of molecular simulations in general. > > It just depends on how long you're willing to wait. Certainly larger simulations > (thousands of atoms) are usually run on clusters. > > Our force field code certainly has room for optimization, and as I said this is > underway. But yes, MMFF94 is highly accurate for drug-like compounds, and > UFF is a useful alternative for a wide range of the periodic table. > > In any case, besides our code, I'm actively investigating the OpenMM > libraries, which are GPU-accelerated molecular mechanics methods out of > Stanford. Certainly the performance looks excellent. > > Thanks for the feedback! > > -Geoff > > > ---------------------------------------------------------------------------- -- > Live Security Virtual Conference > Exclusive live event will cover all the ways today's security and threat > landscape has changed and how IT managers can respond. Discussions will > include endpoint security, mobile security and the latest in malware threats. > http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ > _______________________________________________ > Avogadro-Discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/avogadro-discuss ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ Avogadro-Discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
