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The area of quantum circuit simulation has attracted a lot of attention in recent years. However, due to the exponentially increasing computational costs, assessing and validating these models on large datasets poses significant obstacles.…
Pre-exascale High Performance Computers (HPC) can reach more than 400 Pflop/s real perfor-mance according the HPLinpack benchmarks. For nanoscience and quantum biology there are requirements for those program codes based on quantum physics…
We introduce Lyceum, a high-performance computational ecosystem for robot learning. Lyceum is built on top of the Julia programming language and the MuJoCo physics simulator, combining the ease-of-use of a high-level programming language…
As compute power increases with time, more involved and larger simulations become possible. However, it gets increasingly difficult to efficiently use the provided computational resources. Especially in particle-based simulations with a…
The stochastic simulation of biological systems is an increasingly popular technique in bioinformatics. It often is an enlightening technique, which may however result in being computational expensive. We discuss the main opportunities to…
Developing and redesigning astrophysical, cosmological, and space plasma numerical codes for existing and next-generation accelerators is critical for enabling large-scale simulations. To address these challenges, the SPACE Center of…
Multi-objective integer optimization problems are hard to solve, mainly because the number of nondominated images is often extremely large. We present the first exact algorithm, called PEA, that fully utilizes the multicore architecture of…
The molecular dynamics simulation code ls1 mardyn is presented. It is a highly scalable code, optimized for massively parallel execution on supercomputing architectures, and currently holds the world record for the largest molecular…
Given a multivariate data set, sparse principal component analysis (SPCA) aims to extract several linear combinations of the variables that together explain the variance in the data as much as possible, while controlling the number of…
Active learning (AL) can drastically accelerate materials discovery; its power has been shown in various classes of materials and target properties. Prior efforts have used machine learning models for the optimal selection of physical…
Deploying new supercomputers requires testing and evaluation via application codes. Portable, user-friendly tools enable evaluation, and the Multicomponent Flow Code (MFC), a computational fluid dynamics (CFD) code, addresses this need. MFC…
Supercomputers become faster as hardware and software technologies continue to evolve. Current supercomputers are capable of 1015 floating point operations per second (FLOPS) that called Petascale system. The High Performance Computer (HPC)…
Realistic simulations of detailed, biophysics-based, multi-scale models require very high resolution and, thus, large-scale compute facilities. Existing simulation environments, especially for biomedical applications, are designed to allow…
High Performance Computing (HPC) has evolved over the past decades into increasingly complex and powerful systems. Current HPC systems consume several MWs of power, enough to power small towns, and are in fact soon approaching the limits of…
Continent-scale datasets challenge hydrological algorithms for processing digital elevation models. Flow accumulation is an important input for many such algorithms; here, I parallelize its calculation. The new algorithm works on one or…
We present the PRIYA suite of cosmological simulations, based on the code and hydrodynamic model of the ASTRID simulation, and designed for cosmological analyses of the Lyman-$\alpha$ forest. Our simulation suite spans a $9$-dimensional…
The upcoming exascale era will push the changes in computing architecture from classical CPU-based systems in hybrid GPU-heavy systems with much higher levels of complexity. While such clusters are expected to improve the performance of…
A three dimensional parallel implementation of Multiscale Mixed Methods based on non-overlapping domain decomposition techniques is proposed for multi-core computers and its computational performance is assessed by means of numerical…
Climate models must simulate hundreds of future scenarios for hundreds of years at coarse resolutions, and a handful of high-resolution decadal simulations to resolve localized extreme events. Using Oceananigans.jl, written from scratch in…
We present direct astrophysical N-body simulations with up to a few million bodies using our parallel MPI/CUDA code on large GPU clusters in China, Ukraine and Germany, with different kinds of GPU hardware. These clusters are directly…