acthiel212 / tinker9

Tinker9: Next Generation of Tinker with GPU Support

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.

Installation Steps

1. Prerequisites
2. Download the Canonical Tinker (important to get the REQUIRED version)
3. Build Tinker9 with CMake

Citing Tinker9

See Citations for details.

User Manual (In Progress)

The HTML version is hosted on readthedocs and the PDF version is accessible from the same webpage.

Features and Progress Tracker

Please visit the GitHub Projects Page for more details.

Use GitHub Issues for bug tracking and GitHub Discussions for general discussions.

Style Guide

Please read the style guide before contributing to this code base.