data

miniBUDE Benchmark Data

This directory contains input data and reference output. Each sub-directory is a self-contained test case. The test case can be selected using the --deck /path/to/bm parameter for the bude executables.

Benchmarks included

• bm1 is a short benchmark (~100 ms/iteration on a 64-core ThunderX2 node) based on a small ligand (26 atoms)
• bm2 is a long benchmark (~25 s/iteration on a 64-core ThunderX2 node) based on a big ligand (2672 atoms)

Additional benchmarks

More benchmarks can be generated from BUDE protein/forcefield files. See the benchmark generation script for more details.