Description
TeraChem first software Computational chemistry is completely written from the ground up to take advantage of new stream processors such as graphics processing units (GPUs). Computational algorithms are fully designed to take advantage of the massive overlap of CUDA-enabled Nvidia GPUs. Major development began at the University of Illinois at Urbana-Champaign. Due to the high potential of the developed technology, this GPU accelerator software was subsequently commercialized. PetaChem is dedicated to enabling quantum chemistry and first principles dynamics for molecular materials and biological molecules. Their focus is speed, and they do this by redesigning modern algorithms for stream processors such as NVIDIA’s CUDA-enabled GPU architecture. Initial molecular dynamics simulations (1ps) are performed per hour using TeraChem on the desktop.
Features and features of TeraChem:
- Support for multiple GPU systems
- Full support for s, p and d base functions
- Time Dependent Density Applied Theory (TDDFT) and CI Singles (CIS)
- QM/MM treatment of water molecules using the TIP3P force field
- Geometry optimization (L-BFGS, conjugate and steep gradient) and transition mode search
- Static and dynamic DFT grids, experimental dispersion correction (DFT-D3 and DFT-D2)
- Calculation of Kohn-Sham energy and gradient based on bounded and unbounded Hartley-Fock
- Full support for NVIDIA GeForce / Tesla processors (Fermi, Kepler, Maxwell, Pascal)
- Various DFT types, including weak functionals (BLYP, B3LYP, PBE, PBB0, ωPBE, ωPBEh, ωB97, ωB97x, camB3LYP, etc.) and DFT grids (800 to 80,000 grid points per atom)
required system
System requirements : GNU / Linux x86_64, GPU with CUDA capability 2.0, 3.0, 3.5, 3.7, or 5.0
Pictures
Installation guide
It is given in the readme file.
Version 1.93 does not require activation.
download link
Download TeraChem_1.93P Linux64
Password file(s): www.downloadly.ir
Size
474 MB
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