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[ESPResSo-devel] Porting Interaction Calculations to CUDA

From: Toson Peter
Subject: [ESPResSo-devel] Porting Interaction Calculations to CUDA
Date: Tue, 24 Apr 2012 16:02:38 +0200


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

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