https://www.sandia.gov/~sjplimp/papers/jcompphys95.pdf

Fast parallel algorithms for short-range molecular dynamics

Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Many practical computing problems concern large graphs. Standard examples include the Web graph and various social networks. The scale of these graphs - in some cases billions of vertices, trillions of edges - poses challenges to their efficient processing. In this paper we present a computational model suitable for this task. Programs are expressed as a sequence of iterations, in each of which a vertex can receive messages sent in the previous iteration, send messages to other vertices, and modify its own state and that of its outgoing edges or mutate graph topology. This vertex-centric approach is flexible enough to express a broad set of algorithms. The model has been designed for efficient, scalable and fault-tolerant implementation on clusters of thousands of commodity computers, and its implied synchronicity makes reasoning about programs easier. Distribution-related details are hidden behind an abstract API. The result is a framework for processing large graphs that is expressive and easy to program.

/pdf/pregel-a-system-for-large-scale-graph-processing-30lgjenxxg.pdf

Pregel: a system for large-scale graph processing

We describe the University of Florida Sparse Matrix Collection, a large and actively growing set of sparse matrices that arise in real applications The Collection is widely used by the numerical linear algebra community for the development and performance evaluation of sparse matrix algorithms It allows for robust and repeatable experiments: robust because performance results with artificially generated matrices can be misleading, and repeatable because matrices are curated and made publicly available in many formats Its matrices cover a wide spectrum of domains, include those arising from problems with underlying 2D or 3D geometry (as structural engineering, computational fluid dynamics, model reduction, electromagnetics, semiconductor devices, thermodynamics, materials, acoustics, computer graphics/vision, robotics/kinematics, and other discretizations) and those that typically do not have such geometry (optimization, circuit simulation, economic and financial modeling, theoretical and quantum chemistry, chemical process simulation, mathematics and statistics, power networks, and other networks and graphs) We provide software for accessing and managing the Collection, from MATLAB™, Mathematica™, Fortran, and C, as well as an online search capability Graph visualization of the matrices is provided, and a new multilevel coarsening scheme is proposed to facilitate this task

The university of Florida sparse matrix collection

We introduce PyTorch Geometric, a library for deep learning on irregularly structured input data such as graphs, point clouds and manifolds, built upon PyTorch. In addition to general graph data structures and processing methods, it contains a variety of recently published methods from the domains of relational learning and 3D data processing. PyTorch Geometric achieves high data throughput by leveraging sparse GPU acceleration, by providing dedicated CUDA kernels and by introducing efficient mini-batch handling for input examples of different size. In this work, we present the library in detail and perform a comprehensive comparative study of the implemented methods in homogeneous evaluation scenarios.

Fast Graph Representation Learning with PyTorch Geometric

BSPlib is a small communications library for bulk synchronous parallel (BSP) programming which consists of only 20 basic operations. This paper presents the full definition of BSPlib in C, motivates the design of its basic operations, and gives examples of their use. The library enables programming in two distinct styles: direct remote memory access (DRMA) using put or get operations, and bulk synchronous message passing (BSMP). Currently, implementations of BSPlib exist for a variety of modern architectures, including massively parallel computers with distributed memory, shared memory multiprocessors, and networks of workstations. BSPlib has been used in several scientific and industrial applications; this paper briefly describes applications in benchmarking, Fast Fourier Transforms (FFTs), sorting, and molecular dynamics.

/pdf/bsplib-the-bsp-programming-library-4s91qsdote.pdf

BSPlib: The BSP programming library

A new method is presented for distributing data in sparse matrix-vector multiplication. The method is two-dimensional, tries to minimize the true communication volume, and also tries to spread the computation and communication work evenly over the processors. The method starts with a recursive bipartitioning of the sparse matrix, each time splitting a rectangular matrix into two parts with a nearly equal number of nonzeros. The communication volume caused by the split is minimized. After the matrix partitioning, the input and output vectors are partitioned with the objective of minimizing the maximum communication volume per processor. Experimental results of our implementation, Mondriaan, for a set of sparse test matrices show a reduction in communication volume compared to one-dimensional methods, and in general a good balance in the communication work. Experimental timings of an actual parallel sparse matrix-vector multiplication on an SGI Origin 3800 computer show that a sufficiently large reduction in communication volume leads to savings in execution time.

/pdf/a-two-dimensional-data-distribution-method-for-parallel-175fcwj6ml.pdf

A Two-Dimensional Data Distribution Method for Parallel Sparse Matrix-Vector Multiplication

Graph partitioning is often used for load balancing in parallel computing, but it is known that hypergraph partitioning has several advantages. First, hypergraphs more accurately model communication volume, and second, they are more expressive and can better represent nonsymmetric problems. Hypergraph partitioning is particularly suited to parallel sparse matrix-vector multiplication, a common kernel in scientific computing. We present a parallel software package for hypergraph (and sparse matrix) partitioning developed at Sandia National Labs. The algorithm is a variation on multilevel partitioning. Our parallel implementation is novel in that it uses a two-dimensional data distribution among processors. We present empirical results that show our parallel implementation achieves good speedup on several large problems (up to 33 million nonzeros) with up to 64 processors on a Linux cluster.

/pdf/parallel-hypergraph-partitioning-for-scientific-computing-2yflheg826.pdf

Parallel hypergraph partitioning for scientific computing

1. Introduction 2. LU decomposition 3. The fast Fourier transform 4. Sparse matrix-vector multiplication A. Auxiliary BSPedupack functions B. A quick reference guide to BSPlib C. Programming in BSP style using MPI References Index

/pdf/parallel-scientific-computation-a-structured-approach-using-1r6wm2rawu.pdf

Rob H. Bisseling

Papers

BSPlib: The BSP programming library

A Two-Dimensional Data Distribution Method for Parallel Sparse Matrix-Vector Multiplication

Parallel hypergraph partitioning for scientific computing

Parallel Scientific Computation: A Structured Approach using BSP and MPI

Parallel Scientific Computation