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QGPU is the new version of our MD engine Q, optimized to run efficiently on any machine.

Making use of efficient system representation via spherical boundary conditions in Q, we have written a tailored compute framework that efficiently runs on CPU/GPU mixture hardware. We use replicate system representation, which works in an ’embarrisingly parallel’ manner, such that we can efficiently run parts of the code on CPUs, GPUs, or a combination thereof.