arXiv subjects

Sebastian Achilles

Publications and source records attributed to Sebastian Achilles.

4 recordsLinked to original sources

arXiv2024

Application-Driven Exascale: The JUPITER Benchmark Suite

Benchmarks are essential in the design of modern HPC installations, as they define key aspects of system components. Beyond synthetic workloads, it is crucial to include real applications that represent user requirements into benchmark suites, to guarantee high usability and widespread adoption of a new system. Given the significant investments in leadership-class supercomputers of the exascale era, this is even more important and necessitates alignment with a vision of Open Science and reproducibility. In this work, we present the JUPITER Benchmark Suite, which incorporates 16 applications from various domains. It was designed for and used in the procurement of JUPITER, the first European exascale supercomputer. We identify requirements and challenges and outline the project and software infrastructure setup. We provide descriptions and scalability studies of selected applications and a set of key takeaways. The JUPITER Benchmark Suite is released as open source software with this work at https://github.com/FZJ-JSC/jubench.

cs.DC↗

arXiv2022

ChASE -- A Distributed Hybrid CPU-GPU Eigensolver for Large-scale Hermitian Eigenvalue Problems

As modern massively parallel clusters are getting larger with beefier compute nodes, traditional parallel eigensolvers, such as direct solvers, struggle keeping the pace with the hardware evolution and being able to scale efficiently due to additional layers of communication and synchronization. This difficulty is especially important when porting traditional libraries to heterogeneous computing architectures equipped with accelerators, such as Graphics Processing Unit (GPU). Recently, there have been significant scientific contributions to the development of filter-based subspace eigensolver to compute partial eigenspectrum. The simpler structure of these type of algorithms makes for them easier to avoid the communication and synchronization bottlenecks typical of direct solvers. The Chebyshev Accelerated Subspace Eigensolver (ChASE) is a modern subspace eigensolver to compute partial extremal eigenpairs of large-scale Hermitian eigenproblems with the acceleration of a filter based on Chebyshev polynomials. In this work, we extend our previous work on ChASE by adding support for distributed hybrid CPU-multi-GPU computing architectures. Our tests show that ChASE achieves very good scaling performance up to 144 nodes with 526 NVIDIA A100 GPUs in total on dense eigenproblems of size up to $360$k.

cs.DC↗

arXiv2021

Electronic instabilities in Penrose quasi-crystals: competition, coexistence and collaboration of order

Quasicrystals lack translational symmetry, but can still exhibit long-ranged order, promoting them to candidates for unconventional physics beyond the paradigm of crystals. Here, we apply a real-space functional renormalization group approach to the prototypical quasicrystalline Penrose tiling Hubbard model treating} competing electronic instabilities in an unbiased, beyond-mean-field fashion. {\color{red} Our work reveals a delicate interplay between charge and spin degrees of freedom in quasicrystals}. Depending on the range of interactions and hopping amplitudes, we unveil a rich phase diagram including antiferromagnetic orderings, charge density waves and subleading, superconducting pairing tendencies. For certain parameter regimes we find a competition of phases, which is also common in crystals, but additionally encounter phases coexisting in a spatially separated fashion and ordering tendencies which mutually collaborate to enhance their strength. We therefore establish that quasicrystalline structures open up a route towards this rich ordering behavior uncommon to crystals and that an unbiased, beyond-mean-field approach is essential to describe this physics of quasicrystals correctly.

cond-mat.str-el↗

arXiv2020

Solving the Bethe-Salpeter equation on massively parallel architectures

The last ten years have witnessed fast spreading of massively parallel computing clusters, from leading supercomputing facilities down to the average university computing center. Many companies in the private sector have undergone a similar evolution. In this scenario, the seamless integration of software and middleware libraries is a key ingredient to ensure portability of scientific codes and guarantees them an extended lifetime. In this work, we describe the integration of the ChASE library, a modern parallel eigensolver, into an existing legacy code for the first-principles computation of optical properties of materials via solution of the Bethe-Salpeter equation for the optical polarization function. Our numerical tests show that, as a result of integrating ChASE and parallelizing the reading routine, the code experiences a remarkable speedup and greatly improved scaling behavior on both multi- and many-core architectures. We demonstrate that such a modernized BSE code will, by fully exploiting parallel computing architectures and file systems, enable domain scientists to accurately study complex material systems that were not accessible before.

cs.CE↗