[gmx-developers] Hacking assembly nb_kernel

Igor Leontyev ileontyev at ucdavis.edu
Fri May 20 09:20:27 CEST 2011

Where can I learn how to hack assembler optimized nb_kernel routines? I want
1) Extract an electric component of force (without vdW)
2) Allow SPC optimized routines to accept different charges for separate 
water molecules.

Whatever is simpler to start. In my current realization the assembler 
optimized routines are called twice (extra call with no vdW to get the 
electric force) and no SPC optimization, which is yet more efficient than 
using modified NB_GENERIC routine, but twice less efficient than assembler 
optimized routines with SPC optimization.


Igor Leontyev 

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