Hi Josh,
> I would just add that I'm also very interested in seeing this bug
> resolved soon as well, and it would be great to know approximate
> timescales of when we might expect a patch. I'm not sure if having two
> users vs one interested in this shifts any priorities around, but I
> figured it couldn't hurt to suggest Marc isn't the only one interested
> in running CHAMBER generated systems using pmemd.cuda.
The patch for this was made but looks like it needs more testing. I was
hoping to have that done by now but other things keep getting in the way.
The current plan is to focus on making sure it works for AMBER 12 and then
back porting a patch for AMBER 11.
In the meantime the issue should only be affecting NPT calculations. You
could run the CPU version of the code to equilibrate the density with NPT
and then switch to NVT to use the CUDA code.
All the best
Ross
/\
\/
|\oss Walker
---------------------------------------------------------
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Adjunct Assistant Professor |
| Dept. of Chemistry and Biochemistry |
| University of California San Diego |
| NVIDIA Fellow |
|
http://www.rosswalker.co.uk |
http://www.wmd-lab.org/ |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
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Received on Wed Jan 11 2012 - 11:00:02 PST
