Dear Jason, dear Ross, dear Amber devs,
thanks a lot - I thought of what you wrote, Jason - a mismatched header. So I hope I could give a small piece of pointing info back for that awesome piece of informatics all you guys passed to the community!
So let me say thanks for that at this point and for all of your afforts to support your users!
Best regards,
Falko Jähnert.
-----Ursprüngliche Nachricht-----
Von: Jason Swails [mailto:jason.swails.gmail.com]
Gesendet: Donnerstag, 11. Februar 2016 17:04
An: AMBER Mailing List <amber.ambermd.org>
Betreff: Re: [AMBER] Amber 14 w/ CUDA - unclear "make test"-errors
On Thu, Feb 11, 2016 at 10:31 AM, Ross Walker <ross.rosswalker.co.uk> wrote:
> Actually, looking more closely, the main failures shown here are all
> for IGB=8. This is because update.12 changed the GBNeck2 parameters
> and thus all IGB=8 results:
>
> http://ambermd.org/bugfixes/14.0/update.12
>
> It did not however update the test cases. So in this case the test
> suite is correct - IGB8 is now, as far as the test suite is concerned,
> giving incorrect answers. The IGB8 test output needs to be updated and
> the author of update.12 should make an additional update to fix this.
>
The results are the same, but the output info in the header is mismatched. But since I fixed all your Makefile stuff with pmemd.cuda, I'll let you handle the CUDA test update if you want it fixed ;).
-Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Thu Feb 11 2016 - 14:00:03 PST
