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…Start the rdf bin kernel
…alid arg to cudaMemset
results will change from previous cpptraj.cuda).
capability version.
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Version 6.11.0.
Adds a GPU version of the
radialcommand using CUDA. Currently this is only for atom-atom RDFs (one or two masks). The speedup can be significant. Here's a comparison of the previous OpenMP code (run on an Intel sandybridge, 4 cores) to the new CUDA code (run on a GTX 780):The GPU RDF is calculated in single precision, so small numerical differences on the order of 0.0002-0.0004 can be expected in the resulting histograms.
This PR also includes a 2x speedup in the CPU code when only a single mask is specified (e.g. when calculating water oxygens to water oxygens RDF).