NWChem Benchmark - C240 6-31G Scaling on the Cloud

Last Updated on: 2025-09-18

This benchmark evaluates the performance of the NWChem simulator by running the Hybrid density functional calculation on the C240 Buckyball simulation.
This NWChem simulation benchmarks the Gaussian basis set DFT module by running a PBE0 calculation in direct mode on the C240 system using the 6-31G* basis set (3600 functions) without symmetry.

The original input files can be found here.

🔬 Simulation Details

Software Versions

The software versions used in this benchmark were the following:

Computational Resources Tested

The benchmark was conducted on the following machine series:

Intel-based

• C2
  Intel Xeon Scalable (Cascade Lake)
• C3
  Intel Xeon Scalable (Sapphire Rapids)
• C4
  Intel Xeon Scalable (Granite Rapids) — latest generation

AMD-based

• C2D
  AMD EPYC (Milan)
• C3D
  AMD EPYC (Genoa)
• C4D
  AMD EPYC (Turin) — latest generation

Notes on Machine Selection

• Some configurations were excluded due to insufficient memory:
  • c3d-highcpu-16
  • c2d-highcpu-16
  • local test machines
  • Other setups with low memory
• For the C2 series, only the standard configuration was tested, as highcpu variants are not available.

See the results of the benchmark on the following pages:

• Execution Times Comparison
• Cost vs Time