This benchmark is a is a molecular modeling application which performs floating point intensive calculations. For more details, see the SPEC CPU2017 documentation.
From the full report, we found that found that the benchmark's behavior does not vary greatly between workloads. The report was created with Kit 93.
We have created scripts that can randomly generate workloads from a protein database file. They can be downloaded here.
We created eight additional workloads created from using data found at RCSB protein database.