Computational Chemistry Benchmarks

by Ross Walker (Gould Group, Imperial College, London, UK)

These benchmarks are largely for internal use within the Gould group at Imperial College
If you want details of my experiences with various computer configurations please email
me at ross@rosswalker.co.uk.

Amber 7

Time and Speedup for MPI jobs - Joint Amber Charmm Benchmark (JAC DHFR) and LADH

100MBPs ethernet, Gigabit Ethernet and Scali Interconnect comparissons

Amber 6

Compiler Options - Amber 6 (Sander) Compiler Comparisson (1 CPU)

AMD Chipset Comparrison -  Amber 6 (Sander) AMD 1.2GHz MP Tyan K7 / AMD Alternate Board Comparisson

Gaussian 98

Compiler Options - Gaussian 98 A7 Compiler Option Comparisson (1 & 2 CPU)

AMD Chipset Comparrison -  Gaussian 98 A7 1.2GHz MP Tyan K7 / AMD Alternate Board Comparisson

Processor Comparrisons - Gaussian 98 A7 LADH QM/MM Single Point - Various processors