Porting and optimization of VASP on domestic heterogeneous platform

VASP is a widely used software, performing electronic structure calculations and quantum mechanical molecular dynamics from first principle, in the areas of material modeling and computational material science. To obtain better computing performance, VASP usually use heterogeneous architectures for acceleration. VASP6 is currently accelerated on NVIDIA GPUs with OpenACC programming model, which cannot be compiled and run on domestic heterogeneous platform. In order to use VASP on domestic heterogeneous platforms, it is necessary to design a new transplantation strategy. Following the OpenACC GPU-port, VASP was ported on the domestic heterogeneous platform with the HIP- C/C++ programming model and libraries on the platform. Hybrid density functional calculation is a hotspot of calculation in VASP. This calculation is frequently used but takes a long time. In order to provide good calculation services for researchers, it needs to be optimized. For a typical hybrid functional calculation example, this paper uses the performance analysis tool hipprof to find out performance bottlenecks. Combined with the characteristics of GPU like accelerator hardware architecture, multi-stream concurrency optimization and hardware resource allocation optimization are performed on the compute-intensive exact exchange computation. The test results shows that the calculation performance of the exact exchange is improved by 17.19% compared with the initial porting, which proves the effectiveness of the optimization.