I am trying to get gpu support for the machine mentioned in the subject.
I successfully installed the cuda toolkit 4.0.13 , the devdrier 4.0 the gpu computing sdk 4.0.13, and managed to compile and run the example cuda
codes from the Nvidia cuda website.
It seems to me that my CUDA installation is ok.
When I try to compile lammps (svn version 07 May 2011), everything works smoothly (although I do not succeed to compile reax, meam, or peri).
I use mpicxx to compile parallel code.
The produced binary does work as it should, only the gpu part does not work.
In a nutshell, I followed these steps:
make -f Makefile.linux
No errors, nvc_get_devices lists my graphics card.
make -j4 ubuntu_parallel
No errors, everything compiles.
However, when I run a program with
pair_style lj/cut/gpu one/node 0 2.5
I get an error:
Illegal pair_style command.
I tried to compile gpu lammps, but there were so many missing libraries/link errors when I tried to include USER-CUDA that I gave up.
Thanks for any help!