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TeraChem
TeraChem is the first general purpose quantum chemistry software package designed ground up specifically to take advantage of the massively parallel CUDA architecture of NVIDIA GPUs. TeraChem currently supports density functional theory (DFT) and Hartree-Fock (HF) methods.
TeraChem is available to NSF supercomputing resource allocation recipients on NCSA's Lincoln cluster through TeraGrid.
Download and Installation
- Download TeraChem (PetaChem website)
- TeraChem User Guide
Benchmark Data
TeraChem supports multiple GPUs using p-threads and will soon be MPI enabled. A workstation with 4 Tesla GPUs running TeraChem outperforms 256 quad-core CPUs running GAMESS.
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| Data Courtesy of PetaChem |
Technical Papers
- Papers describing TeraChem quantum chemistry software
- More publications on accelerating quantum chemistry applications using GPUs
- More publications on accelerating molecular dynamics applications using GPUs
Discussion Forums
GPU SOLUTIONS
The Tesla Bio Workbench applications can be deployed on GPU-based desktop personal supercomputers or in data center solutions. Built on the revolutionary massively parallel CUDA architecture, these solutions are designed to accelerate the pace of computational science.
RECOMMENDED HARDWARE CONFIGURATION
| Desktop Workstation Configuration | Data Center Configuration |
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WORKSTATION SOLUTIONS TESLA PERSONAL SUPERCOMPUTER For personal supercomputing at your desk
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DATA CENTER SOLUTIONS TESLA GPU COMPUTING CLUSTERS For computing with large-scale installations
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