MOLECULAR DYNAMICS PERFORMANCE GUIDE - Digital Research Alliance of CANADA
EXPLORING THE DATABASE
When this page is viewed no filters are initially applied. All benchmarks are selected and sorted by simulation speed. The chart on the right displays only top 30 benchmarks for clarity.
A subset of benchmarks can be selected using a custom chain of filters. Selected database entries can be downloaded as CSV files for further analysis or viewed in the Benchmark Details table at the bottom of the page.
A detailed view of each database entry can be accessed from Benchmark ID and Software ID search forms. Detailed views include submission commands and simulation input files. View example: PMEMD @Narval (benchmark ID=46).
Efficiency is computed as PS/(SS * N) where PS is speed of the parallel program, SS is speed of the serial program, and N is the number of CPUs or GPUs.
Viewing parallel speedup and efficiency
To view the graph of the dependence of parallel speedup and efficiency on the number of CPU/GPU equivalents select only one software and one cluster. View example: GROMACS @Narval .
Viewing QM/MM benchmarks
To view QM/MM benchmarks select simulation system 4cg1 .