[ESPResSo-devel] Porting Interaction Calculations to CUDA

[Toson Peter]

Hallo!

I am trying to port the force calculation of some self-implemented
bonded interactions to CUDA. For a beginning, I would like to write
isolated tests (for performance and correctness) comparing
the CPU and GPU calculations.

The tests should look something like this:

================================================================
build Particles
build Interactions

for each Particle P {
    for each Interaction I of P {
        add force cause by I to P
    }
}

convert Particle and Interaction data to a GPU-friendly format
do force calculation on GPU

compare results and times
================================================================

What would be the best way to do it, without compiling whole ESPResSo
after any change to the GPU-Implementation?


"Only" using the Particle and Interaction structs from ESPResSo? Is
that even possible considering the many includes in particle_data.h/c?

Implementing fake Particle and Interaction structs containing only the
members needed for the force calculation?

Some other way I did not think of?


--
Peter Toson
Industrial Simulation
St. Poelten University of Applied Sciences