Tinker9: Next Generation of Tinker with GPU Support
Introduction
Tinker9 is a complete rewrite and extension of the canonical Tinker software, currently Tinker8. Tinker9 is implemented as C++ code with OpenACC directives and CUDA kernels providing excellent performance on GPUs. At present, Tinker9 builds against the object library from Tinker8, and provides GPU versions of the Tinker ANALYZE, BAR, DYNAMIC, MINIMIZE and TESTGRAD programs. Existing Tinker file formats and force field parameter files are fully compatible with Tinker9, and nearly all Tinker8 keywords function identically in Tinker9. Over time we plan to port much or all of the remaining portions of Fortran Tinker8 to the C++ Tinker9 code base.
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
- Prerequisites
- Download the Canonical Tinker (important to get the REQUIRED version)
- Build Tinker9 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 trying 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.