Gaussian09

Summary

Gaussian is a chemistry code that can be downloaded from http://www.gaussian.com/. The benchmark must be run using Gaussian09 as provided in binary executable version from Gaussian Inc. The intention with this benchmark is to measure the single node performance. The vendor is allowed to also report performance numbers from recompiled versions if it so desires. No source code modifications is allowed.

Instructions

The benchmark input file is caffeine.inp.

The vendor is allowed to make adjustments to the NProcShared parameter in the input file to find the most efficient utilization of the CPU-cores on a system. The adjustments must be described in the benchmark report.

The reported time should be the walltime for the whole execution as measured by the time command:

# sed -i "/NProcShared/ s/NProcShared=.*/NprocShared=8/g" caffeine.inp
# time g09 caffeine.inp

The NProcShared parameter should be set to the number of cores on the system.

The benchmark report must include detailed runtime description about

• compiler version (if relevant)
• math libraries used (if relevant)
• system configuration
• compiler options used to build the application (if relevant)
• how many cores used per compute node
• All output and output files generated by the execution.

Verified output

Verified output results can be found here.