There are several ongoing projects on accelerating quantum chemistry codes using CUDA-enabled GPUs, including work on Gaussian and GAMESS. The charts below are representative results, followed by links to software and technical reports on CUDA acceleration of computational chemistry.

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Download Molecular Dynamics Software for CUDA

• Learn about GPU acceleration in VMD

• NAMD 2.7 Beta 2 including CUDA Acceleration

• HOOMD: Highly Optimized Object Oriented Molecular Dynamics

• OpenMM library for Accelerating Molecular Dynamics on GPUs

• GROMACS using OpenMM

• AMBER CUDA Port

• LAMMPS GPU Port

• TeraChem: First Quantum Chemistry Code Written Ground-up for CUDA GPUs

• ACE-MD

• MDGPU

• GPUGrid.net

  • BigDFT : DFT (Density Functional Theory) Electronic Structure Code -- Paper PDF

• PC GAMESS on CUDA

Technical Reports on Computational Chemistry on CUDA

• Todd Martinez work on Quantum Chemistry on GPUs

• Q-Chem on CUDA

• An implementation of the Smooth Particle-Mesh Ewald (PME) Method on GPU Hardware

• Two-Electron Integral Evaluation on the GPU

• Acceleration of Fragment MO (FMO) Method using CUDA

• NAMD and VMD Publications

• Molecular Dynamics on a GPU Grid

Presentations

GPU Technology Conference 2012

• • Enabling Faster Material Science Modeling Using the Accelerated Quantum Espresso – Irish Centre for High-End Computing

  • A Quantum Chemistry Domain-Specific Language for Heterogeneous Clusters– Pacific Northwest National Labs

  • VASP Accelerated with GPUs– University of Chicago

  • Large-Scale First Principle Pseudopotential DFT Calculations on GPU Cluster– Chinese Academy of Sciences

  • Quantum Chemistry: Automated Code Generation and Optimization for GPU Kernels – Stanford

More presentations are available on GTC On-Demand.

CUDA-Acceleration in Related Verticals

• Molecular Dynamics

• MATLAB Acceleration

• Bio-informatics and Life Sciences

See Also

• Tesla/CUDA Success stories

• Other Tesla Vertical Solutions

• CUDA Software Development Tools & Libraries