OpenMM 8.6.1 | Research Center for Computational Science

Webpage

https://openmm.org/
https://github.com/openmm/openmm

Version

8.6.1

Environment

python 3.14.7 (conda-forge)
NVIDIA Driver 610.57.04

Brief Installation Procedure

$ wget "https://github.com/conda-forge/miniforge/releases/latest/download/Miniforge3-$(uname)-$(uname -m).sh"
$ sh Miniforge3-Linux-x86_64.sh
...
[/home/******/miniforge3] >>> /apl/openmm/8.6.1/conda-20260916
...
$ /apl/openmm/8.6.1/conda-20260916/bin/conda shell.bash hook > /apl/openmm/8.6.1/conda_init.sh
$ /apl/openmm/8.6.1/conda-20260916/bin/conda shell.tcsh hook > /apl/openmm/8.6.1/conda_init.csh
$ . /apl/openmm/8.6.1/conda_init.sh
(base) $ conda update conda
(base) $ conda update --all
(base) $ conda install openmm cuda-version=13.3
(base) $ conda install mdtraj mdanalysis openmmtools openmm-setup pdbfixer
(base) $ conda install matplotlib curl fftw cython pcre2 pathlib2 sphinx multiprocess yaml ipykernel
(base) $ conda install ambertools=26

Test

(tested on ccgpu)

$ . /apl/openmm/8.6.1/conda_init.sh
(base) $ python -m openmm.testInstallation

OpenMM Version: 8.6.1
Git Revision: b399af4725573963b46d6c1083fdcf7a37615857

There are 4 Platforms available:

1 Reference - Successfully computed forces
2 CPU - Successfully computed forces
3 CUDA - Successfully computed forces
1 warning generated.
1 warning generated.
4 OpenCL - Successfully computed forces

Median difference in forces between platforms:

Reference vs. CPU: 6.30264e-06
Reference vs. CUDA: 6.73353e-06
CPU vs. CUDA: 7.38725e-07
Reference vs. OpenCL: 6.74321e-06
CPU vs. OpenCL: 7.5226e-07
CUDA vs. OpenCL: 2.1828e-07

Notes

pip installation is not tested.
- MPI and GPU(CUDA) are not supported in the installed version of ambertools-26. MKL was additionally installed.