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As nanofabrication techniques become more precise, with ever smaller feature sizes, the ability to model nonlocal effects in plasmonics becomes increasingly important. While nonlocal models based on hydrodynamics have been implemented using…
We present HTMPC, a Heavily Templated C++ library for large-scale simulations implementing multi-particle collision dynamics (MPC), a particle-based mesoscale hydrodynamic simulation method. The implementation is plugin-based, and designed…
Many important computational problems require utilization of high performance computing (HPC) systems that consist of multi-level structures combining higher and higher numbers of devices with various characteristics. Utilizing full power…
Distributed training with synchronous stochastic gradient descent (SGD) on GPU clusters has been widely used to accelerate the training process of deep models. However, SGD only utilizes the first-order gradient in model parameter updates,…
State-of-the-art \emph{software transactional memory (STM)} implementations achieve good performance by carefully avoiding the overhead of \emph{incremental validation} (i.e., re-reading previously read data items to avoid inconsistency)…
We present Particle-Particle-Particle-Mesh (PPPM) and Tree Particle-Mesh (TreePM) implementations on GRAPE-5 and GRAPE-6A systems, special-purpose hardware accelerators for gravitational many-body simulations. In our PPPM and TreePM…
Field Programmable Gate Arrays(FPGA) exceed the computing power of software based implementations by breaking the paradigm of sequential execution and accomplishing more per clock cycle by enabling hardware level parallelization at an…
Forests play an important role in influencing the wind resource in atmospheric boundary layers and the fatigue life of wind turbines. Due to turbulence, a difficulty in the simulation of the forest effects is that flow statistical and…
An efficient parallelization approach to simulate optical properties of ensembles of quantum emitters in realistic electromagnetic environments is considered. It relies on balancing computing load of utilized processors and is built into…
As heterogeneous supercomputing architectures leveraging GPUs become increasingly central to high-performance computing (HPC), it is crucial for computational fluid dynamics (CFD) simulations, a de-facto HPC workload, to efficiently utilize…
We present an efficient parametric model checking (PMC) technique for the analysis of software performability, i.e., of the performance and dependability properties of software systems. The new PMC technique works by automatically…
Electronic structure calculations based on density-functional theory (DFT) represent a significant part of today's HPC workloads and pose high demands on high-performance computing resources. To perform these quantum-mechanical DFT…
We test the performances of two different approaches to the computation of forces for molecular dynamics simulations on Graphics Processing Units. A "vertex-based" approach, where a computing thread is started per particle, is compared to a…
Molecular dynamics (MD) simulations are widely used to study large-scale molecular systems. HPC systems are ideal platforms to run these studies, however, reaching the necessary simulation timescale to detect rare processes is challenging,…
Graphics Processing Units (GPUs) are having a transformational effect on numerical lattice quantum chromodynamics (LQCD) calculations of importance in nuclear and particle physics. The QUDA library provides a package of mixed precision…
Molecular dynamics simulations, an indispensable research tool in computational chemistry and materials science, consume a significant portion of the supercomputing cycles around the world. We focus on multi-body potentials and aim at…
Due to decelerating gains in single-core CPU performance, computationally expensive simulations are increasingly executed on highly parallel hardware platforms. Agent-based simulations, where simulated entities act with a certain degree of…
Standard Ewald sums, which calculate e.g. the electrostatic energy or the force in periodically closed systems of charged particles, can be efficiently speeded up by the use of the Fast Fourier Transformation (FFT). In this article we…
The predominance of Kohn-Sham density functional theory (KS-DFT) for the theoretical treatment of large experimentally relevant systems in molecular chemistry and materials science relies primarily on the existence of efficient software…
The finite-difference time-domain (FDTD) method has been commonly utilized to simulate the electromagnetic (EM) waves propagation in the plasma media. However, the FDTD method may bring about extra run-time on concerning computationally…