GROMACS 4.6 heterogenous CPU-GPU acceleration

2014-03-23T21:58:12Z (GMT) by Szilárd Páll

Control and data-flow of the heterogeneus parallelization in GROMACS 4.6. The diagram illustrates both normal MD steps (black lines) as well as those steps in which the pair-search and domain-decomposition is carried out (blue). In the latter, the additional transfer of the pair list from the CPU to the GPU and a subsequent pruning done in the CUDA kernel is also indicated.