Tinker-HP is a CPUs and multi-GPUs, multi-precision, MPI massively parallel package dedicated to long molecular dynamics simulations. Tinker-HP supports classical (OPLS, Amber, Charmm …) and polarizable force fields (AMOEBA, AMOEBA+, Amber(Pol), HIPPO, SIBFA…), neural networks (ANI, ANI-2X, DeePMD…) as well as various QM/MM interfaces (including polarizable embeddings). Tinker-HP is an evolution of the popular Tinker package that conserves it simplicity of use but brings new capabilities allowing performing very long molecular dynamics simulations on modern supercomputers that use thousands of GPUs.
The Tinker-HP approach offers various strategies using domain decomposition techniques for periodic boundary conditions in the framework of the (n)log(n) Smooth Particle Mesh Ewald. Tinker-HP proposes a high performance scalable computing environment enabling to access large systems up to millions of atoms.
The code has been extensively tested on 1080, 2080, 3090, P100, V100 and A100 NVIDIA GPU cards and supports multi-GPUs/multi-nodes computations. It is freely available on GitHub and on NVIDIA NGC websites.
Users can download Tinker-HP on GitHub (most recent version) or visit the NVIDIA NGC website for the container version:
NVIDIA NGC: https://catalog.ngc.nvidia.com/orgs/hpc/containers/tinkerhp
Tinker-HP is available free of charge for ALL Academic Institutions, National Laboratories and supercomputer centers through the global Tinker license (see https://dasher.wustl.edu/tinker/downloads/license.pdf or check the licence on GitHub).). Non-academic entities (e.g., companies, for profit organizations) should contact the managing universities (see license).