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Releases: Wisevolve/Wisevolve-Potential-Engine
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Wisevolve Potential Engine v1.0.0
Wisevolve Potential Engine (WPE) v1.0.0 is the first public binary release of WPE, a GPU-accelerated potential-evaluation engine integrated with GPUMD. WPE specializes potential evaluation for the active model and simulation requirements while GPUMD retains control of the molecular dynamics workflow.
Binary Distributions
Two precompiled Linux x86-64 shared-library packages are provided:
| Build | CUDA | Minimum glibc | Supported NVIDIA SM |
|---|---|---|---|
| Legacy | 12.4 | 2.17 | 60, 61, 70, 75, 80, 86, 89, 90 |
| Modern | 12.8.1 | 2.28 | 70, 75, 80, 86, 89, 90, 100, 120 |
Features
- GPU-accelerated evaluation of supported NEP, qNEP, Lennard-Jones, EAM, and Tersoff potentials.
- ZBL short-range repulsion and D3 dispersion corrections for eligible NEP-family workflows.
- Support for selected path-integral molecular dynamics (PIMD) workloads.
- Support for selected small periodic simulation cells.
Installation
Download the binary package compatible with your GPU architecture, CUDA environment, and Linux system.
Extract the archive and follow the installation instructions in the README to build the WPE-enabled GPUMD executable.
WPE currently supports single-GPU execution and a defined subset of GPUMD potentials and simulation workflows. See the README for detailed compatibility information and limitations.
Licensing
- Public C interface: BSD-2-Clause
- GPUMD integration: LGPL-3.0-or-later
- WPE numerical engine and binary libraries: Wisevolve Potential Engine Proprietary Software License Agreement
Citation
Hekai Bu and Zheyong Fan, Wisevolve Potential Engine: Machine-Learning Molecular Dynamics at 100 Million Atom-Steps per Second on a Single GPU, arXiv:2610.17366 (2026).