PERFORMANCE of VARIOUS COMPUTERS in COMPUTATIONAL CHEMISTRY

02/12/2001


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Table of Contents

PERFORMANCE of VARIOUS COMPUTERS in COMPUTATIONAL CHEMISTRY

OUTLINE

CLRCs DisCo Programme

Joint Research Equipment Initiative (JREI)

SPARSE MMO FORTRAN BENCHMARK, 1988-2001

MACHINES UNDER EVALUATION

MEW11 - Summary PI relative to the Compaq Alpha DS20E/667

The Whetstone-97 Benchmark.

SPEC Benchmarks

SPEC95 Products - Floating point Benchmark Suite (SPECfp95)

SPEC CPU 2000 - Floating point Benchmark Suite (SPECfp2000)

SPEC CPU 2000 - SPECfp2000 Values relative to Compaq Alpha ES40/833

SPEC CPU 2000 - SPECint2000 Values relative to Compaq Alpha ES40/833

Computational Chemistry Benchmark Suite

COMPUTATIONAL CHEMISTRY BENCHMARKS I. Matrix Operations

Fortran Compilers - Performance

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)

Computational Chemistry Kernels.

Ab Initio MOLECULAR ELECTRONIC STRUCTURE.

MOLECULAR ELECTRONIC STRUCTURE SOFTWARE

DL_POLY: A Parallel Molecular Dynamics Simulation Package

GAMESS-UK and DL_POLY Benchmarks

The GAMESS-UK Benchmark I. CPU

The GAMESS-UK Benchmark II. Wall

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 Compaq Alpha ES40/833

SUMMARY

Author: Martyn F. Guest

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