Paul Bauer closed merge request !1: Stage bonded kernel atomics through shared memory on energy steps at GROMACS / Events / 2020-hackathon-csc

Paul Bauer
2025-12-12T13:30:24Z

On energy steps, the bonded GPU kernel performs atomic operations to global memory. The pre-existing implementation was very slow, with each thread writing directly to global memory. This change stages through shared memory: each warp accumulates its own partial sum and then a single thread per warp accumulates this to the global sum.