Hi,
On Sun, Nov 17, 2013 at 10:41 PM, Ashutosh Shandilya
<izerokelvin.gmail.com> wrote:
> Earlier I got different errors which were sorted out
>
> numextra > 0 (in parallel) *Extra points are only supported in the serial
> GPU code at present.*
> I made all the required changes without any extra point etc when it should
> run but I still got this error.
It would help if you were more specific about what the system you are
trying to simulate is (are you e.g. trying to use the TIP4P water
model?) and what specific steps you've taken to try and solve the
problem. If your topology has any extra points it will not run using
pmemd.cuda.MPI. If you're not supposed to have any extra points in
your topology, it's possible something strange is going on. If you
would like, send me your topology (off-list) and I will look it over.
> I looked at internet it says to include bugfixes. I have installed all the
> bugfix still the problem persists.
Make sure you see this in your output:
|--------------------- INFORMATION ----------------------
| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE.
| Version 12.3.1
If the version number is any lower you don't have the most recent bugfixes.
-Dan
>
> Please have a look
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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Mon Nov 18 2013 - 10:00:03 PST
