[lammps-users] Sucessfully compiled all package, but GPU doesn't work

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1

Hi All,

With some good effort, I manage to compiled all the packages on Centos 5 Linux node. I ran a few non-GPU examples, and they worked very well.

However, I got the following error when I ran it:
[kaisong@…2159… bench]$ …/src/lmp_linux < in.lj.gpu
LAMMPS (12 Oct 2010)
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
Created orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919)
1 by 1 by 1 processor grid
Created 32000 atoms
ERROR: Cannot use newton pair with GPU lj/cut pair style
Cuda error in file ‘nvc_memory.h’ in line 435 : invalid texture reference.

I couldn’t find any help on this error. I built LAMMPS with OpenMPI compiled with intel compiler. The math library is intel MKL. And CUDA version is 3.0

The pair_style that I modified is:
pair_style lj/cut/gpu one/node 0 2.5

On this node, there are two Tesla C1060 GPUs:
[kaisong@…2159… bench] ../lib/gpu/nvc_get_devices Device 0: "Tesla C1060" Revision number: 1.3 .... Device 1: "Tesla C1060" Revision number: 1.3 .... [[email protected]... bench]

Do I miss anything simple? Any help will be really appreciated, and let me know if you need any further information about the compilation or our system.

Thanks in advance,

Kai

2

You must add Onewton off¹ to the script.

The GPU package in the main distribution needs to be updated. If you want to
use GPU acceleration, please use the code at:

http://code.google.com/p/gpulammps/source/checkout

and read the new README in lib/gpu and documentation in
doc/Section_start.html under running on GPUs as this has changed.

There is also a USER-CUDA package in there that you might want to check out.

- Mike

3

Hi Mike,

I added “newton off” at the beginning of the input file, and it works now. Thanks a lot.

For some reason, I can’t check out the code:
svn checkout [http://gpulammps.googlecode.com/svn/trunk/gpulammps-read-only](http://gpulammps.googlecode.com/svn/trunk/gpulammps-read-only) svn: URL '[http://gpulammps.googlecode.com/svn/trunk/gpulammps-read-only](http://gpulammps.googlecode.com/svn/trunk/gpulammps-read-only)' doesn't exist

But I can browse all the files. I found out there are lots of changes recently. Is there a way for me to get the updated version?

Thanks again,

Kai

4

Kai,

It looks to me like you’re using the wrong URL. Try getting rid of the gpulammps-read-only part:

svn checkout http://gpulammps.googlecode.com/svn/trunk

Paul

5

Need a space between trunk/ and gpulammps-read-only.

_strongly_ recommend using this code.

- Mike

6

Thanks! I am able to check out the code now!

7

Hi Mike,

The compilation went smooth until I ran “make linux” in the $LAMMPS/src direcotry. I got the following error:

8

For USER-CUDA package, you should probably contact the developer directly:

Christian Trott <[email protected]...>

I can only help with the GPU package.

- Mike