TeraChem

TeraChem is the first computational chemistry software program written completely from scratch to benefit from the new streaming processors such as graphics processing units (GPUs). The computational algorithms have been completely redesigned to exploit massive parallelism of CUDA-enabled Nvidia GPUs. The original development started at the University of Illinois at Urbana-Champaign. Due to the great potential of the developed technology, this GPU-accelerated software was subsequently commercialized. Now it is distributed by PetaChem, LLC, located in the Silicon Valley.[1] The software package is under active development and new features are released often.

TeraChem
Developer(s)PetaChem
Initial releaseMay 2010 (2010-05)
Stable release
1.93P / August 16, 2017 (2017-08-16)
Written inC, CUDA
Operating systemLinux
Platformx86-64, Nvidia GPUs
TypeMolecular modelling
LicenseProprietary commercial software
Websitepetachem.com

Core features

Very fast ab initio molecular dynamics and density functional theory (DFT) methods for nanoscale biomolecular systems with hundreds of atoms are arguably the most attractive features of TeraChem. Its affinity to extreme performance is also exemplified in the TeraChem motto "Chemistry at the Speed of Graphics".[2] All the methods used are based on Gaussian orbitals, a choice made to improve performance on the limited computing capacities of modern computer hardware. More comprehensive list of features can be found on the company's website or in the user guide.[3]

Press coverage
  • Chemical and Engineering News (C&EN) magazine of the American Chemical Society first mentioned the development of TeraChem in one of its Fall 2008 issues. Then, GPU-accelerated computing was at the level of a very extravagant science.[4]
  • Recently, C&EN magazine has a feature article covering molecular modeling on GPU and TeraChem.[5]
  • 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.[6]
  • TeraChem is available for free via GPU Test Drive.

Media

The software is featured in a series of clips on its own YouTube channel under "GPUChem" user.

  • TeraChem v1.5 release link
  • New kinds of science enabled: ab initio dynamics of proton transfer link
  • Discovery mode: reactions in nanocavities link
  • TeraChem performance on 4 GPUs: video

Major release history

2017

  • 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

2016

  • 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)

2012

  • TeraChem version 1.5
Full support of polarization functions: energy, gradients, ab initio dynamics and range-corrected DFT functionals (CAMB3LYP, wPBE, wB97x)

2011

  • 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.

2010

  • TeraChem version 1.0
  • TeraChem version 1.0b
The very first initial beta release was reportedly downloaded more than 4,000 times.

Publication list

I. S. Ufimtsev, N. Luehr and T. J. Martinez Journal of Physical Chemistry Letters, Vol. 2, 1789-1793 (2011)

C. M. Isborn, N. Luehr, I. S. Ufimtsev and T. J. Martinez Journal of Chemical Theory and Computation, Vol. 7, 1814-1823 (2011)

N. Luehr, I. S. Ufimtsev, and T. J. Martinez Journal of Chemical Theory and Computation, Vol. 7, 949-954 (2011)

I. S. Ufimtsev and T. J. Martinez Journal of Chemical Theory and Computation, Vol. 5, 2619-2628 (2009)

I. S. Ufimtsev and T. J. Martinez Journal of Chemical Theory and Computation, Vol. 5, 1004-1015 (2009)

I. S. Ufimtsev and T. J. Martinez Journal of Chemical Theory and Computation, Vol. 4, 222-231 (2008)

I. S. Ufimtsev and T. J. Martinez Computing in Science and Engineering, Vol. 10, 26-34 (2008)

Nirupam Aich, Joseph R V Flora and Navid B Saleh Nanotechnology, Vol. 23, 055705 (2012)

Kregg D. Quarles, Cherno B. Kah, Rosi N. Gunasinghe, Ryza N. Musin, and Xiao-Qian Wang Journal of Chemical Theory Computation, Vol. 7, 2017–2020 (2011)

M. P. Andersson and S. L. S. Stipp Journal of Physical Chemistry C, Vol. 115, 10044–10055 (2011)

Rosi N. Gunasinghe, Cherno B. Kah, Kregg D. Quarles, and Xiao-Qian Wang Applied Physics Letters 98, 261906 (2011)

Xiao-Qian Wang Physical Review B 82, 153409 (2010)

Andrzej Eilmes Lecture Notes in Computer Science, 7136/2012, 276-284 (2012)

Ruben Santamaria, Juan-Antonio Mondragon-Sanchez and Xim Bokhimi J. Phys. Chem. A, ASAP (2012)

See also

References
  1. http://www.petachem.com/
  2. TeraChem performance
  3. userguide
  4. http://pubs.acs.org/isubscribe/journals/cen/86/i38/html/8638sci5.html
  5. http://pubs.acs.org/isubscribe/journals/cen/88/i44/html/8844sci1.html
  6. The world is parallel
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