Abstract With ever-increasing computational power, larger computational domains are employed and thus the data output grows as well. Writing this data to disk can become a significant part of runtime if done serially. Even if the output is done in parallel, e.g., via MPI I/O, there are many user-space parameters for tuning the performance. This paper focuses on the available parameters for the Lustre file system and the Cray MPICH implementation of MPI I/O. Experiments on the Cray XC40 Hazel Hen using a Cray Sonexion 2000 Lustre file system were conducted. In the experiments, the core count, the block size and the striping configuration were varied. Based on these parameters, heuristics for striping configuration in terms of core count and block size were determined, yielding up to a 32-fold improvement in write rate compared to the default. This corresponds to 85 GB/s of the peak bandwidth of 202.5 GB/s. The heuristics are shown to be applicable to a small test program as well as a complex application.

This article describes the development of automatic program generation technology to create scalable phase-field methods for material science applications. To simulate the formation of microstructures in metal alloys, we employ an advanced, thermodynamically consistent phase-field method. A state-of-the-art large-scale implementation of this model requires extensive, time-consuming, manual code optimization to achieve unprecedented fine mesh resolution. Our new approach starts with an abstract description based on free-energy functionals which is formally transformed into a continuous PDE and discretized automatically to obtain a stencil-based time-stepping scheme. Subsequently, an automatized performance engineering process generates highly optimized, performance-portable code for CPUs and GPUs. We demonstrate the efficiency for real-world simulations on large-scale GPU-based (PizDaint) and CPU-based (SuperMUC-NG) supercomputers. Our technique simplifies program development and optimization for a wide class of models.