Status and Future Perspectives for Lattice Gauge Theory Calculations to the Exascale and Beyond

In this and a set of companion whitepapers, the USQCD Collaboration lays out a program of science and computing for lattice gauge theory. These whitepapers describe how calculation using lattice QCD (and other gauge theories) can aid the interpretation of ongoing and upcoming experiments in particle and nuclear physics, as well as inspire new ones.Comment: 44 pages. 1 of USQCD whitepapers

Preconditioned Spectral Clustering for Stochastic Block Partition Streaming Graph Challenge

Locally Optimal Block Preconditioned Conjugate Gradient (LOBPCG) is demonstrated to efficiently solve eigenvalue problems for graph Laplacians that appear in spectral clustering. For static graph partitioning, 10-20 iterations of LOBPCG without preconditioning result in ~10x error reduction, enough to achieve 100% correctness for all Challenge datasets with known truth partitions, e.g., for graphs with 5K/.1M (50K/1M) Vertices/Edges in 2 (7) seconds, compared to over 5,000 (30,000) seconds needed by the baseline Python code. Our Python code 100% correctly determines 98 (160) clusters from the Challenge static graphs with 0.5M (2M) vertices in 270 (1,700) seconds using 10GB (50GB) of memory. Our single-precision MATLAB code calculates the same clusters at half time and memory. For streaming graph partitioning, LOBPCG is initiated with approximate eigenvectors of the graph Laplacian already computed for the previous graph, in many cases reducing 2-3 times the number of required LOBPCG iterations, compared to the static case. Our spectral clustering is generic, i.e. assuming nothing specific of the block model or streaming, used to generate the graphs for the Challenge, in contrast to the base code. Nevertheless, in 10-stage streaming comparison with the base code for the 5K graph, the quality of our clusters is similar or better starting at stage 4 (7) for emerging edging (snowballing) streaming, while the computations are over 100-1000 faster.Comment: 6 pages. To appear in Proceedings of the 2017 IEEE High Performance Extreme Computing Conference. Student Innovation Award Streaming Graph Challenge: Stochastic Block Partition, see http://graphchallenge.mit.edu/champion

QR Factorization of Tall and Skinny Matrices in a Grid Computing Environment

Previous studies have reported that common dense linear algebra operations do not achieve speed up by using multiple geographical sites of a computational grid. Because such operations are the building blocks of most scientific applications, conventional supercomputers are still strongly predominant in high-performance computing and the use of grids for speeding up large-scale scientific problems is limited to applications exhibiting parallelism at a higher level. We have identified two performance bottlenecks in the distributed memory algorithms implemented in ScaLAPACK, a state-of-the-art dense linear algebra library. First, because ScaLAPACK assumes a homogeneous communication network, the implementations of ScaLAPACK algorithms lack locality in their communication pattern. Second, the number of messages sent in the ScaLAPACK algorithms is significantly greater than other algorithms that trade flops for communication. In this paper, we present a new approach for computing a QR factorization -- one of the main dense linear algebra kernels -- of tall and skinny matrices in a grid computing environment that overcomes these two bottlenecks. Our contribution is to articulate a recently proposed algorithm (Communication Avoiding QR) with a topology-aware middleware (QCG-OMPI) in order to confine intensive communications (ScaLAPACK calls) within the different geographical sites. An experimental study conducted on the Grid'5000 platform shows that the resulting performance increases linearly with the number of geographical sites on large-scale problems (and is in particular consistently higher than ScaLAPACK's).Comment: Accepted at IPDPS10. (IEEE International Parallel & Distributed Processing Symposium 2010 in Atlanta, GA, USA.

MRRR-based Eigensolvers for Multi-core Processors and Supercomputers

The real symmetric tridiagonal eigenproblem is of outstanding importance in numerical computations; it arises frequently as part of eigensolvers for standard and generalized dense Hermitian eigenproblems that are based on a reduction to tridiagonal form. For its solution, the algorithm of Multiple Relatively Robust Representations (MRRR or MR3 in short) - introduced in the late 1990s - is among the fastest methods. To compute k eigenpairs of a real n-by-n tridiagonal T, MRRR only requires O(kn) arithmetic operations; in contrast, all the other practical methods require O(k^2 n) or O(n^3) operations in the worst case. This thesis centers around the performance and accuracy of MRRR.Comment: PhD thesi

Performance Evaluation of Sparse Matrix Multiplication Kernels on Intel Xeon Phi

Intel Xeon Phi is a recently released high-performance coprocessor which features 61 cores each supporting 4 hardware threads with 512-bit wide SIMD registers achieving a peak theoretical performance of 1Tflop/s in double precision. Many scientific applications involve operations on large sparse matrices such as linear solvers, eigensolver, and graph mining algorithms. The core of most of these applications involves the multiplication of a large, sparse matrix with a dense vector (SpMV). In this paper, we investigate the performance of the Xeon Phi coprocessor for SpMV. We first provide a comprehensive introduction to this new architecture and analyze its peak performance with a number of micro benchmarks. Although the design of a Xeon Phi core is not much different than those of the cores in modern processors, its large number of cores and hyperthreading capability allow many application to saturate the available memory bandwidth, which is not the case for many cutting-edge processors. Yet, our performance studies show that it is the memory latency not the bandwidth which creates a bottleneck for SpMV on this architecture. Finally, our experiments show that Xeon Phi's sparse kernel performance is very promising and even better than that of cutting-edge general purpose processors and GPUs

ELSI -- An open infrastructure for electronic structure solvers

Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal basis sets, overlap matrices. System sizes can range from few to thousands or, in some examples, millions of atoms. Different discretization schemes (basis sets) and different system geometries (finite non-periodic vs. infinite periodic boundary conditions) yield matrices with different structures. The ELectronic Structure Infrastructure (ELSI) project provides an open-source software interface to facilitate the implementation and optimal use of high-performance solver libraries covering cubic scaling eigensolvers, linear scaling density-matrix-based algorithms, and other reduced scaling methods in between. In this paper, we present recent improvements and developments inside ELSI, mainly covering (1) new solvers connected to the interface, (2) matrix layout and communication adapted for parallel calculations of periodic and/or spin-polarized systems, (3) routines for density matrix extrapolation in geometry optimization and molecular dynamics calculations, and (4) general utilities such as parallel matrix I/O and JSON output. The ELSI interface has been integrated into four electronic structure code projects (DFTB+, DGDFT, FHI-aims, SIESTA), allowing us to rigorously benchmark the performance of the solvers on an equal footing. Based on results of a systematic set of large-scale benchmarks performed with Kohn–Sham density-functional theory and density-functional tight-binding theory, we identify factors that strongly affect the efficiency of the solvers, and propose a decision layer that assists with the solver selection process. Finally, we describe a reverse communication interface encoding matrix-free iterative solver strategies that are amenable, e.g., for use with planewave basis sets. Program summary: Program title: ELSI Interface CPC Library link to program files: http://dx.doi.org/10.17632/473mbbznrs.1 Licensing provisions: BSD 3-clause Programming language: Fortran 2003, with interface to C/C++ External routines/libraries: BLACS, BLAS, BSEPACK (optional), EigenExa (optional), ELPA, FortJSON, LAPACK, libOMM, MPI, MAGMA (optional), MUMPS (optional), NTPoly, ParMETIS (optional), PETSc (optional), PEXSI, PT-SCOTCH (optional), ScaLAPACK, SLEPc (optional), SuperLU_DIST Nature of problem: Solving the electronic structure from given Hamiltonian and overlap matrices in electronic structure calculations. Solution method: ELSI provides a unified software interface to facilitate the use of various electronic structure solvers including cubic scaling dense eigensolvers, linear scaling density matrix methods, and other approaches