[gmx-users] non-bonded F kernel

[xiexiaobin at sjtu.edu.cn]

I used the command "mdrun_mpi -v -deffnm test" to run the .tpr file and find some new information in my log file:

 GPU timings
-----------------------------------------------------------------------------
Computing: Count Wall t (s) ms/step %
-----------------------------------------------------------------------------
Pair list H2D 501 0.364 0.726 0.4
X / q H2D 20001 4.153 0.208 4.5
Nonbonded F kernel 18800 77.657 4.131 84.5
Nonbonded F+ene k. 700 4.060 5.800 4.4
Nonbonded F+prune k. 400 2.121 5.303 2.3
Nonbonded F+ene+prune k. 101 0.717 7.103 0.8
F D2H 20001 2.873 0.144 3.1
-----------------------------------------------------------------------------
Total 91.946 4.597 100.0
-----------------------------------------------------------------------------

Force evaluation time GPU/CPU: 4.597 ms/5.245 ms = 0.876.

But I used to use the some command and didn't appear such information.Does anyone know why?
I also find that the time consuming of Nonbonded F kernel is 77.657s but the time consuming of force is only 55.263s.Does the force item include non-bonded force?If it was true,why the Nonbonded F kernel takes more time than the force ? 



xiexiaobin at sjtu.edu.cn