Deployment on GPUs of an application in computational atomic physics

This paper describes the deployment on GPUs of PROP, a program of the 2DRMP suite which models electron collisions with H-like atoms and ions. Because performance on GPUs is better in single precision than in double precision, the numerical stability of the PROP program in single precision has been studied. The numerical quality of PROP results computed in single precision and their impact on the next program of the 2DRMP suite has been analyzed. Successive versions of the PROP program on GPUs have been developed in order to improve its performance. Particular attention has been paid to the optimization of data transfers and of linear algebra operations. Performance obtained on several architectures (including NVIDIA Fermi) are presented.