[gmx-users] Log output of GPU accelerated GROMACS

[Carsten Kutzner]

Hi,

On 08 Jan 2015, at 15:09, Ebert Maximilian <m.ebert at umontreal.ca> wrote:

> Dear list,
> 
> I was wondering why the log file does not always contains the same information. In one of my configurations I got the following information:
> 
> GPU timings
> -----------------------------------------------------------------------------
> Computing:                         Count  Wall t (s)      ms/step       %
> -----------------------------------------------------------------------------
> Pair list H2D                       1251       0.563        0.450     0.2
> X / q H2D                          50001       6.998        0.140     2.9
> Nonbonded F kernel                 47500     212.118        4.466    86.7
> Nonbonded F+ene k.                  1250       9.371        7.497     3.8
> Nonbonded F+ene+prune k.            1251       9.759        7.801     4.0
> F D2H                              50001       5.874        0.117     2.4
> -----------------------------------------------------------------------------
> Total                                        244.683        4.894   100.0
> -----------------------------------------------------------------------------
> 
> Force evaluation time GPU/CPU: 4.894 ms/4.012 ms = 1.220
> For optimal performance this ratio should be close to 1!
> 
> But I never got this information in any other configuration using GPUs. Is this only part of the output if there is a problem with too much work for the GPU?
It is just reported unless you have multiple (thread-)MPI ranks.

Carsten

> 
> Thank you very much,
> 
> Max
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--
Dr. Carsten Kutzner
Max Planck Institute for Biophysical Chemistry
Theoretical and Computational Biophysics
Am Fassberg 11, 37077 Goettingen, Germany
Tel. +49-551-2012313, Fax: +49-551-2012302
http://www.mpibpc.mpg.de/grubmueller/kutzner
http://www.mpibpc.mpg.de/grubmueller/sppexa