PERFORMANCE of VARIOUS COMPUTERS in COMPUTATIONAL CHEMISTRY

11/1/2004


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Table of Contents

PERFORMANCE of VARIOUS COMPUTERS in COMPUTATIONAL CHEMISTRY

OUTLINE

MEW14 (2003) - Summary PI relative to the IBM p-series 690/pwr4 1.3 GHz

Fortran Compilers - Performance

MACHINES UNDER EVALUATION

SPEC Benchmarks

SPEC CPU 2000 - Floating point Benchmark Suite (SPECfp2000)

SPEC CPU 2000 - SPECfp2000 Values relative to HP RX5670 Itanium2/1.5GHz

SPEC CPU 2000 - SPECfp2000_base Values relative to HP RX5670 Itanium2/1.5GHz

SPEC CPU 2000 - SPECint2000 Values relative to HP RX5670 Itanium2/1.5GHz

IBM p-series 690Turbo:Multi-chip Module (MCM)

SPEC CPU 2000 - SPECfp2000 Units of SPECfp as a function of Peak Performance

SPEC CPU 2000 - SPECfp vs SPECfp_rate (32 CPUs) Values relative to IBM 690 Turbo 1.7 GHz

Computational Chemistry Benchmark Suite

COMPUTATIONAL CHEMISTRY BENCHMARKS I. Matrix Operations

Matrix-97: SPARSE MMO Benchmark.

Matrix-97: QHQ MMO Benchmark.

Matrix-97: Diagonalisation Benchmark

The Matrix-97 Benchmarks.

COMPUTATIONAL CHEMISTRY KERNELS

Computational Chemistry Kernels - Direct-SCF.

Chemistry Kernels - Molecular Dynamics.

Chemistry Kernels - Quantum Monte Carlo.

Chemistry Kernels - Jacobi Solver.

STREAM: Measured Sustainable Memory Bandwidth in HPC (TRIAD)

STREAM: Sustainable Memory Bandwidth (TRIAD) per process

Computational Chemistry Kernels.

GAMESS-UK and DL_POLY Benchmarks

The GAMESS-UK Benchmark I. CPU

SPECfp2000 and the GAMESS-UK Benchmark

The GAMESS-UK-99 Benchmark

The GAMESS-UK-99 Benchmark

The GAMESS-UK and GAMESS-UK-99 Benchmark

The DL_POLY Benchmark.

SPECfp2000 and the DL_POLY Benchmark

Summary Index relative to the HP RX5670 Itanium2/1.5GHz

Computational Chemistry Rate Benchmark

Components of Chemistry Rate Benchmark

Rate Benchmark: DGEMM Component

Rate Benchmark: MMO FORTRAN

Rate Benchmark: Diagonalisation Component

Rate Benchmark: DL_POLY Component

Rate Benchmark: GAMESS-UK Component

Computational Chemistry Rate Metric

Chemistry Rate Benchmark

Evaluation and Benchmarking of High-end and Commodity-based Sytems

High-End Systems Evaluated

Commodity Systems (CSx) Prototype / Evaluation Hardware

Commodity Systems (CSx) II.

Applications Performance Overview

Performance Metrics: 1999-2001

Commodity Comparisons with High-end Systems

Performance Metrics: 2004

DL_POLY V2: High-end and Commodity-based Systems

Commodity Comparisons with High-end Systems

Commodity Comparisons with High-end Systems

SUMMARY

Author: M Guest

Email: m.f.guest@dl.ac.uk