OpenMM is a high performance toolkit for molecular simulation.
| Publisher | Built By | Multi-GPU Support |
|---|---|---|
| AMD | AMD | Yes |
Use OpenMM as a library, or as an application. We include extensive language bindings for Python, C, C++, and even Fortran. The code is open source and actively maintained on GitHub, licensed under MIT and LGPL. Part of the Omnia suite of tools for predictive biomolecular simulation. For more information about OpenMM, visit
| CPUs | GPUs | Operating Systems | ROCm™ Driver | Container Runtimes |
|---|---|---|---|---|
| X86_64 CPU(s) | AMD Instinct MI200 GPU(s) AMD Instinct MI100 GPU(s) AMD Instinct MI50 GPU(s) |
Ubuntu RHEL SLES |
ROCm 5.7.0 | Docker Engine Singularity |
For ROCm installation procedures and validation checks, see:
Within the OpenMM Repo there are many examples provided:
gbsa, rf, pme, amoebagk, amoebapme, apoa1rf, apoa1pme, apoa1ljpme, amber20-dhfr.
Each example can be run at single, double, or mixed precision.
From the directory <path/to>/openmm/examples/ these benchmark examples can be executed by the following, by substituting $BENCHMARK_NAME and $PRECISION for the desired combination.
python3 benchmark.py --platform HIP --test $BENCHMARK_NAME --precision $PRECISION
To execute all of these benchmarks execute by creating a simple bash script with the following
benchmarks=(gbsa rf pme amoebagk amoebapme apoa1rf apoa1pme apoa1ljpme amber20-dhfr)
precisions=(single mixed double)
for benchmark in "${benchmarks[@]}"; do
for precision in "${precisions[@]}"; do
python3 benchmark.py --platform HIP --test $benchmark --precision $precision
done
doneNOTE: The following message will be returned:
/bin/sh: 1: nvidia-smi: not found.When running the benchmarks usingbenchmark.py, the benchmark script attempts to runnvidia-smiand will fail since this tool is not part of the ROCm runtime supporting AMD Instinct GPUs. The output will includenvidia-smi: not foundmessages. This message can safely be ignored and there is no effect on the benchmark results.
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The application is provided in a container image format that includes the following separate and independent components:
| Package | License | URL |
|---|---|---|
| Ubuntu | Creative Commons CC-BY-SA Version 3.0 UK License | Ubuntu Legal |
| CMAKE | OSI-approved BSD-3 clause | CMake License |
| OpenMPI | BSD 3-Clause | OpenMPI License OpenMPI Dependencies Licenses |
| OpenUCX | BSD 3-Clause | OpenUCX License |
| ROCm | Custom/MIT/Apache V2.0/UIUC OSL | ROCm Licensing Terms |
| OpenMM | MIT/GPL & LGPL v3.0 | OpenMM OpenMM License |
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