Performance Database: Single-Node GAMESS Hartree-Fock Execution on Frontier

A 3.9 MB performance database containing fine-grained execution traces and profiles for a single-node (16-rank) Hartree-Fock energy calculation in GAMESS. The data was collected on the Frontier supercomputer at Oak Ridge National Laboratory using the HPCToolkit suite. Dragana Grbic published the dataset on figshare in April 2026.

Use Cases

• Evaluating GPU load imbalances based on the fine-grained execution traces.
• Applying the tri-dimensional performance model within the hpcanalysis framework using the provided performance profiles.
• Benchmarking single-node performance of Hartree-Fock calculations on the Frontier supercomputer architecture.

Strengths

• Data was collected on the Frontier supercomputer, a leading high-performance computing system.
• Measurements were taken using the established HPCToolkit performance analysis suite.
• The dataset is focused on a specific, reproducible computational chemistry workload (single-node, 16-rank GAMESS Hartree-Fock).

Limitations

• Row count and specific column-level documentation are unknown, requiring manual inspection after download.
• The dataset's 3.9 MB size suggests it is a small, focused case study rather than a large-scale benchmark.
• Data may reflect the specific hardware and software configuration bias inherent to the Frontier supercomputer at the time of collection.

Provenance

Source

Oak Ridge National Laboratory (ORNL) Frontier supercomputer.

Collection Method

Measured using the HPCToolkit performance analysis suite.

Freshness

Last updated 2026-04-26 06:05:07; freshness should be verified.