Re: [AMBER-Developers] pointer m04 to atom names broken

From: Andreas Goetz <agoetz.sdsc.edu>
Date: Thu, 9 Feb 2012 18:56:40 +0000

Dear all,

Jason fixed the bug (commit cf0b65350d810890e2578f052abe0f4f0140deac).

It seems to work, the QM/MM tests pass now. Thanks, Jason!

All the best,
Andy

On Feb 9, 2012, at 5:01 PM, Andreas Goetz wrote:

> Dear all,
>
> Somebody has broken the storage of prmtop information in SANDER with one of the recent commits. The pointer m04 should point to atom names (set up in locmem.F90) but for some runs the address is wrong. I suspect something gets overwritten in memory. As a consequence most QM/MM tests fail (assignment of atomic numbers does not work).
>
> This could have been prevented by simply running the tests before commiting changes to the git repository.
>
> I am currently in the UK working on an implementation with Mark Williamson but instead of getting our work done we have to spend our time trying to figure out where and when the bug was introduced. I hope the person who is responsible for introducing the bug is going to fix this asap. We think this might be related to some commits by James Maier but are not sure right now. If anybody has an idea what happened or who introduced the bug, please let us know. Thanks!
>
> All the best,
> Andy
>
> --
> Dr. Andreas W. Goetz
> San Diego Supercomputer Center
> Tel : +1-858-822-4771
> Email: agoetz.sdsc.edu
> Web : www.awgoetz.de
>
>
> _______________________________________________
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--
Dr. Andreas W. Goetz
San Diego Supercomputer Center
Tel  : +1-858-822-4771
Email: agoetz.sdsc.edu
Web  : www.awgoetz.de
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Received on Thu Feb 09 2012 - 11:00:03 PST
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