Introduction
Tinker-GPU is a comprehensive rewrite and GPU-enabled extension of the canonical CPU-based Tinker software. Tinker-GPU is implemented as C++ code with OpenACC directives and CUDA kernels providing excellent performance on NVIDIA GPUs. At present, Tinker-GPU builds against the object library from Tinker, and provides GPU versions of the Tinker ANALYZE, BAR, DYNAMIC, MINIMIZE and TESTGRAD programs. Existing Tinker file formats and force field parameter files are compatible with Tinker-GPU, and nearly all Tinker keywords function identically in Tinker and Tinker-GPU.
Release Notes
Docker Images
The executables included in these images were compiled on a recent computer. It is known that they will not run on the machines with very old CPUs. If this is a problem for you, please write a new issue and provide us with more details.
Installation Steps
Use Git to retrieve the source code. If you want to specify a release version, use command git clone --depth 1 --branch $VERSION https://github.com/TinkerTools/tinker-gpu. Do not download the zip or tarball file from the release page.
- Prerequisites
- Download the Canonical Tinker (important to get the REQUIRED version)
- Build Tinker-GPU with CMake
Examples of other successful builds are shown here.
User Manual (in progress)
The HTML version is hosted on readthedocs and the PDF version is accessible from the same webpage.
We are working to merge this documentation into tinkerdoc.
C++ and CUDA Code Documentation (Doxygen)
Issues and Discussions
Please use GitHub Issues for bug tracking and GitHub Discussions for general discussions.
