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Particle-in-Cell (PIC) simulations are fundamental to plasma physics but often suffer from limited scalability due to particle-grid interaction bottlenecks and particle redistribution costs. Specifically, the particle-grid interaction…
We report a novel hybrid method of simultaneous atomistic simulation of solids in critical regions (contacts surfaces, cracks areas, etc.), along with continuum modeling of other parts. The continuum is treated in terms of quasi-atoms of…
This work presents a comprehensive performance analysis and optimization of a multiscale agent-based cellular simulation. The optimizations applied are guided by detailed performance analysis and include memory management, load balance, and…
We describe a highly optimized implementation of MPI domain decomposition in a GPU-enabled, general-purpose molecular dynamics code, HOOMD-blue (Anderson and Glotzer, arXiv:1308.5587). Our approach is inspired by a traditional CPU-based…
Comprehending the performance bottlenecks at the core of the intricate hardware-software interactions exhibited by highly parallel programs on HPC clusters is crucial. This paper sheds light on the issue of automatically asynchronous MPI…
In this paper we analyze, evaluate, and improve the performance of training generalized linear models on modern CPUs. We start with a state-of-the-art asynchronous parallel training algorithm, identify system-level performance bottlenecks,…
Maximizing parallelism level in applications can be achieved by minimizing overheads due to load imbalances and waiting time due to memory latencies. Compiler optimization is one of the most effective solutions to tackle this problem. The…
Molecular dynamics (MD) simulation is one of the past decade's most important tools for enabling biology scientists and researchers to explore human health and diseases. However, due to the computation complexity of the MD algorithm, it…
Achieving efficient task parallelism on many-core architectures is an important challenge. The widely used GNU OpenMP implementation of the popular OpenMP parallel programming model incurs high overhead for fine-grained, short-running tasks…
The Intel Xeon Phi manycore processor is designed to provide high performance matrix computations of the type often performed in data analysis. Common data analysis environments include Matlab, GNU Octave, Julia, Python, and R. Achieving…
Exactly solving multi-objective integer programming (MOIP) problems is often a very time consuming process, especially for large and complex problems. Parallel computing has the potential to significantly reduce the time taken to solve such…
QMCPACK has enabled cutting-edge materials research on supercomputers for over a decade. It scales nearly ideally but has low single-node efficiency due to the physics-based abstractions using array-of-structures objects, causing…
Many computer systems for calculating the proper organization of memory are among the most critical issues. Using a tier cache memory (along with branching prediction) is an effective means of increasing modern multi-core processors'…
B-spline based orbital representations are widely used in Quantum Monte Carlo (QMC) simulations of solids, historically taking as much as 50% of the total run time. Random accesses to a large four-dimensional array make it challenging to…
Recent results on supercomputers show that beyond 65K cores, the efficiency of molecular dynamics simulations of interfacial systems decreases significantly. In this paper, we introduce a dynamic cutoff method (DCM) for interfacial systems…
We propose novel techniques that exploit data and computation sharing to improve the performance of complex stateful parallel computations, like agent-based simulations. Parallel computations are translated into behavioral equations, a…
Large-scale HPC simulations of plasma dynamics in fusion devices require efficient parallel I/O to avoid slowing down the simulation and to enable the post-processing of critical information. Such complex simulations lacking parallel I/O…
This article presents an automatic approach to quickly derive a good solution for hardware resource partition and task granularity for task-based parallel applications on heterogeneous many-core architectures. Our approach employs a…
Message-passing graph neural network interatomic potentials (GNN-IPs), particularly those with equivariant representations such as NequIP, are attracting significant attention due to their data efficiency and high accuracy. However,…
Realistic reservoir simulation is known to be prohibitively expensive in terms of computation time when increasing the accuracy of the simulation or by enlarging the model grid size. One method to address this issue is to parallelize the…