[gmx-users] Log output of GPU accelerated GROMACS

[Ebert Maximilian]

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?

Thank you very much,

Max