Deep potential (DP) scheme has increased the simulation temporal and spatial scales while maintaining the ab initio accuracy of the molecular dynamics. DeePMD-kit is an outstanding application that implements DP scheme efficiently. However, current performance model cannot accurately measure the resource utilization of DeePMD-kit operators and predict the execution time. We introduce DP-perf, an interpretable performance model for DeePMD-kit. DP-perf can accurately measure the resource utilization of the individual DeePMD-kit operators, communication pattern, and the overall application by exploiting physical system properties and machine configurations. It can be easily applied to mainstream supercomputers including Tianhe-3F, the new Sunway, Fugaku, and Summit. With DP-perf, users can select the optimal machine and decide the corresponding configuration for various purposes (e.g., lower cost, less time) without real runs. Evaluation of four top supercomputers shows that DP-perf can fit overall execution time with a low mean absolute percentage error of 5.7 %/8.1%/14.3%/13.1% on Tianhe-3F/new Sunway/Fugaku/Summit. On the prediction scenario, DP-perf can predict the total execution time with a mean absolute percentage error of less than 20%.

The next generation Sunway supercomputer employs the SW26010pro processor, which features a specialized on-chip heterogeneous architecture. Applications with significant hotspots can benefit from the great computation capacity improvement of Sunway many-core architectures by carefully making intensive manual many-core parallelization efforts. However, some legacy projects with large codebases, such as CESM, ROMS and WRF, contain numerous lines of code and do not have significant hotspots. The cost of manually porting such applications to the Sunway architecture is almost unaffordable. To overcome such a challenge, we have developed a toolkit named O2ATH. O2ATH forwards GNU OpenMP runtime library calls to Sunway's Athread library, which greatly simplifies the parallelization work on the Sunway architecture.O2ATH enables users to write both MPE and CPE code in a single file, and parallelization can be achieved by utilizing OpenMP directives and attributes. In practice, O2ATH has helped us to port two large projects, CESM and ROMS, to the CPEs of the next generation Sunway supercomputers via the OpenMP offload method. In the experiments, kernel speedups range from 3 to 15 times, resulting in 3 to 6 times whole application speedups.Furthermore, O2ATH requires significantly fewer code modifications compared to manually crafting CPE functions.This indicates that O2ATH can greatly enhance development efficiency when porting or optimizing large software projects on Sunway supercomputers.