This article contains content that is written like an advertisement. (February 2020)
TeraChem is a computational chemistry software program designed for CUDA-enabled Nvidia GPUs. The original development started at the University of Illinois at Urbana-Champaign and was subsequently commercialized. It is currently distributed by PetaChem, LLC, located in Silicon Valley. As of 2020, the software package is still under active development.
|Initial release||May 2010|
1.93P / August 16, 2017
|Written in||C, CUDA|
|Platform||x86-64, Nvidia GPUs|
|License||Proprietary commercial software|
TeraChem is capable of fast ab initio molecular dynamics and can utilize density functional theory (DFT) methods for nanoscale biomolecular systems with hundreds of atoms. All the methods used are based on Gaussian orbitals, in order to improve performance on contemporary (2010s) computer hardware.
- Chemical and Engineering News (C&EN) magazine of the American Chemical Society first mentioned the development of TeraChem in Fall 2008.
- Recently[ambiguous], C&EN magazine has a feature article covering molecular modeling on GPU and TeraChem.
- According to the recent post at the Nvidia blog, TeraChem has been tested to deliver 8-50 times better performance than General Atomic and Molecular Structure System (GAMESS). In that benchmark, TeraChem was executed on a desktop machine with four (4) Tesla GPUs and GAMESS was running on a cluster of 256 quad core CPUs.
- TeraChem is available for free via GPU Test Drive.
The software is featured in a series of clips on its own YouTube channel under "GPUChem" user.
Major release historyEdit
- TeraChem version 1.93P
- Support for Maxwell and Pascal GPUs (e.g. Titan X-Pascal, P100)
- Use of multiple basis sets for different elements $multibasis
- Use of polarizable continuum methods for ground and excited states
- TeraChem version 1.9
- Support for Maxwell cards (e.g., GTX980, TitanX)
- Effective core potentials (and gradients)
- Time-dependent density functional theory
- Continuum solvation models (COSMO)
- TeraChem version 1.5
- Full support of polarization functions: energy, gradients, ab initio dynamics and range-corrected DFT functionals (CAMB3LYP, wPBE, wB97x)
- TeraChem version 1.5a (pre-release)
- Alpha version with the full support of d-functions: energy, gradients, ab initio dynamics
- TeraChem version 1.43b-1.45b
- Beta version with polarization functions for energy calculation (HF/DFT levels) as well as other improvements.
- TeraChem version 1.42
- This version was first deployed at National Center for Supercomputing Applications' (NCSA) Lincoln supercomputer for National Science Foundation (NSF) TeraGrid users as announced in NCSA press release.
- TeraChem version 1.0
- TeraChem version 1.0b
- The very first initial beta release was reportedly downloaded more than 4,000 times.
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