PERFORMANCE of VARIOUS COMPUTERS in COMPUTATIONAL CHEMISTRY

12/24/2002


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Table of Contents

PERFORMANCE of VARIOUS COMPUTERS in COMPUTATIONAL CHEMISTRY

OUTLINE

MEW12 (2001) - Summary PI relative to the Compaq Alpha ES40/833

Fortran Compilers - Performance

MACHINES UNDER EVALUATION

SPEC Benchmarks

SPEC CPU 2000 - Floating point Benchmark Suite (SPECfp2000)

SPEC CPU 2000 - SPECfp2000 Values relative to HP RX2600 Itanium2/1000

SPEC CPU 2000 - SPECfp2000_base Values relative to HP RX2600 Itanium2/1000

SPEC CPU 2000 - SPECint2000 Values relative to HP RX2600 Itanium2/1000

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 1.3 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 RX2600 Itanium2/1000

Computational Chemistry Rate Benchmark

Components of Chemistry Rate Benchmark

Rate Benchmark: DL_POLY Component

Computational Chemistry Rate Metric

Chemistry Rate Benchmark

SUMMARY

Author: M Guest

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