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Efficient implementations of the classical molecular dynamics (MD) method for Lennard-Jones particle systems are considered. Not only general algorithms but also techniques that are efficient for some specific CPU architectures are also…

Statistical Mechanics · Physics 2015-03-17 H. Watanabe , M. Suzuki , N. Ito

Mixed Integer Linear Programs (MILPs) are essential tools for solving planning and scheduling problems across critical industries such as construction, manufacturing, and logistics. However, their widespread adoption is limited by long…

Machine Learning · Computer Science 2025-06-10 Xiaoke Wang , Batuhan Altundas , Zhaoxin Li , Aaron Zhao , Matthew Gombolay

Conditional gradient methods (CGM) are widely used in modern machine learning. CGM's overall running time usually consists of two parts: the number of iterations and the cost of each iteration. Most efforts focus on reducing the number of…

Machine Learning · Computer Science 2021-12-01 Anshumali Shrivastava , Zhao Song , Zhaozhuo Xu

Modern Mixed Integer Linear Programming (MILP) solvers use the Branch-and-Bound algorithm together with a plethora of auxiliary components that speed up the search. In recent years, there has been an explosive development in the use of…

Optimization and Control · Mathematics 2024-11-28 Lara Scavuzzo , Karen Aardal , Neil Yorke-Smith

Manycore processors feature a high number of general-purpose cores designed to work in a multithreaded fashion. Recent manycore processors are kept coherent using scalable distributed directories. A paramount example is the Intel Mesh…

Distributed, Parallel, and Cluster Computing · Computer Science 2020-11-12 Steve Kommrusch , Marcos Horro , Louis-Noël Pouchet , Gabriel Rodríguez , Juan Touriño

We present $\textit{Learn2Aggregate}$, a machine learning (ML) framework for optimizing the generation of Chv\'atal-Gomory (CG) cuts in mixed integer linear programming (MILP). The framework trains a graph neural network to classify useful…

Machine Learning · Computer Science 2024-09-11 Arnaud Deza , Elias B. Khalil , Zhenan Fan , Zirui Zhou , Yong Zhang

The most computationally demanding part of Lattice QCD simulations is solving quark propagators. Quark propagators are typically obtained with a linear equation solver utilizing HPC machines. The CCS QCD Benchmark is a benchmark program…

High Energy Physics - Lattice · Physics 2017-01-01 Taisuke Boku , Ken-Ichi Ishikawa , Yoshinobu Kuramashi , Lawrence Meadows , Michael D`Mello , Maurice Troute , Ravi Vemuri

Two-phase I/O is a well-known strategy for implementing collective MPI-IO functions. It redistributes I/O requests among the calling processes into a form that minimizes the file access costs. As modern parallel computers continue to grow…

Distributed, Parallel, and Cluster Computing · Computer Science 2020-06-23 Qiao Kang , Sunwoo Lee , Kai-yuan Hou , Robert Ross , Ankit Agrawal , Alok Choudhary , Wei-keng Liao

This work investigates a variant of the conjugate gradient (CG) method and embeds it into the context of high-order finite-element schemes with fast matrix-free operator evaluation and cheap preconditioners like the matrix diagonal. Relying…

Mathematical Software · Computer Science 2022-05-19 Martin Kronbichler , Dmytro Sashko , Peter Munch

For a deep learning model, efficient execution of its computation graph is key to achieving high performance. Previous work has focused on improving the performance for individual nodes of the computation graph, while ignoring the…

Distributed, Parallel, and Cluster Computing · Computer Science 2018-07-26 Linpeng Tang , Yida Wang , Theodore L. Willke , Kai Li

Mixed Integer Linear Programs (MILP) are well known to be NP-hard (Non-deterministic Polynomial-time hard) problems in general. Even though pure optimization-based methods, such as constraint generation, are guaranteed to provide an optimal…

Optimization and Control · Mathematics 2022-07-18 Asunción Jiménez-Cordero , Juan Miguel Morales , Salvador Pineda

We present a programming methodology and runtime performance case study comparing the declarative data flow coordination language S-Net with Intel's Concurrent Collections (CnC). As a coordination language S-Net achieves a near-complete…

Programming Languages · Computer Science 2014-04-04 Pavel Zaichenkov , Bert Gijsbers , Clemens Grelck , Olga Tveretina , Alex Shafarenko

Mixed-integer linear programs (MILPs) are extensively used to model practical problems such as planning and scheduling. A prominent method for solving MILPs is large neighborhood search (LNS), which iteratively seeks improved solutions…

Optimization and Control · Mathematics 2024-12-12 Wenbo Liu , Akang Wang , Wenguo Yang , Qingjiang Shi

This paper presents a novel approach to the joint optimization of job scheduling and data allocation in grid computing environments. We formulate this joint optimization problem as a mixed integer quadratically constrained program. To…

Computing $k$-Nearest Neighbors (KNN) is one of the core kernels used in many machine learning, data mining and scientific computing applications. Although kd-tree based $O(\log n)$ algorithms have been proposed for computing KNN, due to…

Distributed, Parallel, and Cluster Computing · Computer Science 2016-11-17 Md. Mostofa Ali Patwary , Nadathur Rajagopalan Satish , Narayanan Sundaram , Jialin Liu , Peter Sadowski , Evan Racah , Suren Byna , Craig Tull , Wahid Bhimji , Prabhat , Pradeep Dubey

In distributed computing, slower nodes (stragglers) usually become a bottleneck. Gradient Coding (GC), introduced by Tandon et al., is an efficient technique that uses principles of error-correcting codes to distribute gradient computation…

Machine Learning · Computer Science 2023-06-29 M. Nikhil Krishnan , MohammadReza Ebrahimi , Ashish Khisti

Genetic information is increasing exponentially, doubling every 18 months. Analyzing this information within a reasonable amount of time requires parallel computing resources. While considerable research has addressed DNA analysis using…

Distributed, Parallel, and Cluster Computing · Computer Science 2015-06-30 Suejb Memeti , Sabri Pllana

Gauge covariant smearing based on the 3D lattice Laplacian can be used to create extended operators that have better overlap with hadronic ground states. For staggered quarks, we make use of two-link parallel transport to preserve taste…

High Energy Physics - Lattice · Physics 2023-01-16 Steven Gottlieb , Hwancheol Jeong , Alexei Strelchenko

Mixed-integer linear programming (MILP) stands as a notable NP-hard problem pivotal to numerous crucial industrial applications. The development of effective algorithms, the tuning of solvers, and the training of machine learning models for…

Machine Learning · Computer Science 2023-10-23 Haoyu Wang , Jialin Liu , Xiaohan Chen , Xinshang Wang , Pan Li , Wotao Yin

We implement the Lanczos algorithm on an Intel Xeon Phi coprocessor and compare its performance to a multi-core Intel Xeon CPU and an NVIDIA graphics processor. The Xeon and the Xeon Phi are parallelized with OpenMP and the graphics…

Strongly Correlated Electrons · Physics 2016-09-21 Topi Siro , Ari Harju
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