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We propose a simulation-based approach for performance modeling of parallel applications on high-performance computing platforms. Our approach enables full-system performance modeling: (1) the hardware platform is represented by an abstract…

We present preliminary results on the parallelization of a Tree-Code for evaluating gravitational forces in N-body astrophysical systems. Our HPF/CRAFT implementation on a CRAY T3E machine attained an encouraging speed-up behavior, reaching…

Power is a RISC architecture developed by IBM, Freescale, and several other companies and implemented in a series of POWER processors. The architecture features a relaxed memory model providing very weak guarantees with respect to the…

Using a real-space high order finite-difference approach, we investigate the electronic structure of large spherical silicon nanoclusters. Within Kohn-Sham density functional theory and using pseudopotentials, we report the self-consistent…

I describe here the performance of a parallel treecode with individual particle timesteps. The code is based on the Barnes-Hut algorithm and runs cosmological N-body simulations on parallel machines with a distributed memory architecture…

Scientific computing sometimes involves computation on sensitive data. Depending on the data and the execution environment, the HPC (high-performance computing) user or data provider may require confidentiality and/or integrity guarantees.…

The linked cell list algorithm is an essential part of molecular simulation software, both molecular dynamics and Monte Carlo. Though it scales linearly with the number of particles, there has been a constant interest in increasing its…

Process variations are a major concern in today's chip design since they can significantly degrade chip performance. To predict such degradation, existing circuit and MEMS simulators rely on Monte Carlo algorithms, which are typically too…

Note: This preprint has been superseded by arXiv:1806.04318. Recent advances in nanotechnology have enabled researchers to control individual quantum mechanical objects with unprecedented accuracy, opening the door for both quantum and…

Rotorcraft technologies pose great scientific and industrial challenges for numerical computing. As available computational resources approach the exascale, finer scales and therefore more accurate simulations of engineering test cases…

Parallel code design is a challenging task especially when addressing petascale systems for massive parallel processing (MPP), i.e. parallel computations on several hundreds of thousands of cores. An in-house computational fluid dynamics…

Cycle-accurate software simulation of multicores with complex microarchitectures is often excruciatingly slow. People use simplified core models to gain simulation speed. However, a persistent question is to what extent the results derived…

Using a realistic molecular catalyst system, we conduct scaling studies of ab initio molecular dynamics simulations using the CP2K code on both Intel Xeon CPU and NVIDIA V100 GPU architectures. We explore using process placement and…

We study statistical and computational limits of clustering when the means of the centres are sparse and their dimension is possibly much larger than the sample size. Our theoretical analysis focuses on the model $X_i = z_i \theta +…

We study general techniques for implementing distributed data structures on top of future many-core architectures with non cache-coherent or partially cache-coherent memory. With the goal of contributing towards what might become, in the…

As quantum hardware advances toward fault-tolerant operation, an intermediate stage known as early fault-tolerant quantum computing (EFTQC) is emerging, where partial error correction enables meaningful computation. In this regime, the…

We implement and benchmark parallel I/O methods for the fully-manycore driven particle-in-cell code PIConGPU. Identifying throughput and overall I/O size as a major challenge for applications on today's and future HPC systems, we present a…

Energy-efficiency has become a major challenge in modern computer systems. To address this challenge, candidate systems increasingly integrate heterogeneous cores in order to satisfy diverse computation requirements by selecting cores with…

Next generation galaxy surveys demand the development of massive ensembles of galaxy mocks to model the observables and their covariances, what is computationally prohibitive using $N$-body simulations. COLA is a novel method designed to…

In this paper we describe HeSP, a complete simulation framework to study a general task scheduling-partitioning problem on heterogeneous architectures, which treats recursive task partitioning and scheduling decisions on equal footing.…