A parallel code for time independent quantum reactive scattering on CPU-GPU platforms

The innovative architecture of GPUs has been exploited to the end of implementing an efficient version of the time independent quantum reactive scattering ABC code. The intensive usage of the code as a computational engine for several molecular calculations and crossed beams experiment simulations has prompted a detailed analysis of the utilization of the innovative features of the GPU architecture. ABC has shown to rely on a heavy usage of blocks of recursive sequences of linear algebra matrix operations whose performances vary significantly with the input and the section of the code. This has requested the evaluation of the suitability of different implementation strategies for the various parts of ABC. The outcomes of the related test runs are discussed in the paper.