search

TinkerTools / tinker9

Tinker9: Next Generation of Tinker with GPU Support
Other
48 stars 28 forks source link
biomolecular-simulation force-fields gpu-computing molecular-dynamics molecular-mechanics molecular-modeling

readme

Tinker9: Next Generation of Tinker with GPU Support

Docs Status Doxygen Page Status

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

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/tinker9. Do not download the zip or tarball file from the release page.

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