On Thu, 2014-04-24 at 17:01 +0800, ASFARINA AMIR HASSAN wrote:
> Dear Amber users,
>
> I got this error when running pmemd.cuda:
>
> Error: invalid argument launching kernel kNLGenerateSpatialHash
>
> I follow as what Ross Walker mention in
> http://archive.ambermd.org/201309/0011.html
>
> In my case, I do this:
>
> tar xvjf AmberTools12.tar.bz2
> tar xvjf Amber12.tar.bz2
> cd amber12
> export AMBERHOME=`pwd`
> ./update_amber.py --update
> ./update_amber.py --update
>
> ./configure -cuda gnu
> make install
> make test
>
> But then the error still occurred.
>
> FYI, I'm using cuda 5.5, Ubuntu 12.04 with NVIDIA driver 331.67.
> My graphic card is Quadro FX 3800.
>
> Please guide me on this.
First, make sure you are using AmberTools 13. You can upgrade in-place
using the command:
cd $AMBERHOME
./update_amber --upgrade
./update_amber --update
./configure -cuda gnu
make install
That said, if the error is _still_ occurring, the first step in
debugging pmemd.cuda issues is _always_ to try your simulation with the
CPU versions of pmemd and see if it works there. If it does not work
with the CPU version, then there is likely something wrong with your
system and the error messages from pmemd or pmemd.MPI are often a bit
more helpful than the corresponding messages from pmemd.cuda.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Thu Apr 24 2014 - 04:30:03 PDT
