[AMBER-Developers] Testing of Multi-GPU patch for AMBER 11 (UPDATED)

From: Ross Walker <ross.rosswalker.co.uk>
Date: Fri, 22 Oct 2010 15:02:56 -0700

Hi All,

Attached is an updated version of the GPU patch for you to try. Hopefully
this will be the final, final release version.

Comments welcome.

All the best

Hi All,

Attached is a patch for updating the GPU support in AMBER 11. It includes
MPI support for GPU runs and also fixes a number of outstanding bugs. I am
hoping that some people can volunteer to test this given the size of the

You can apply this as follows:

1) tar xvjf Amber11.tar.bz2

2) tar xvjf AmberTools_1.4.tar.bz2

3) cd amber11

4) export AMBERHOME=/path_to/amber11/

5) wget http://ambermd.org/bugfixes/11.0/bugfix.all

6) patch -p0 < bugfix.all

7) rm -f bugfix.all

8) wget http://ambermd.org/bugfixes/AmberTools_1.4/bugfix.all

9) patch -p0 < bugfix.all

10) Save the apply_patch.x and 2010_10_16_ file and the
2010_10_16_13-22PDT_master_gpu_patch.bz2 in the amber11 directory.

11) bunzip2 2010_10_16_13-22PDT_master_gpu_patch.bz2

12) ./apply_patch.x 2010_10_16_13-22PDT_master_gpu_patch

Then you can build as per the instructions in the patch file.

Any problems please let me know.

My intention is to make this bugfix.9 for AMBER 11.

All the best

|\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 Fri Oct 22 2010 - 15:30:03 PDT
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