張貼日期：Apr 26, 2012 9:52:18 AM

The TeraChem developers have created great YouTube videos which highlight the outstanding performance of TeraChem (a GPU only code). TeraChem is a key quantum chemistry code which you should offer in lieu of other quantum codes which either do not yet run on GPUs today (e.g., Gaussian, NWChem) or those which at present do not offer quite the performance on GPUs which customers demand (e.g., GAMESS).

Keep in mind that these other codes have a larger set of algorithms and TeraChem may not cover all your customers’ algorithmic analysis needs. TeraChem 1.5 was just released. TeraChem runs on a single dense GPU node. The more GPUs in the node the better. For feature set see here: http://www.petachem.com/products.html. VMD runs well with TeraChem and TeraChem just added a QM/MM interface to AMBER 12.

Here are updated videos:

http://youtu.be/EJODzk6RFxE?hd=1

http://youtu.be/EXt5lsbYY3w?hd=1

http://youtu.be/Jfk8-CdYXjM?hd=1

TeraChem是首款專為完整利用NVIDIA繪圖處理器之大量平行CUDA架構的強大威力而重頭設計的通用型量子化學軟體套件。TeraChem目前針對密度泛函理論（density functional theory, DFT）與Hartree-Fock (HF)計算方法提供支援。

NCSA林肯叢集上的NSF超級運算資源分配接收者，現已可透過TeraGrid使用TeraChem。

下載與安裝

• • 下載 TeraChem (PetaChem官方網站)

• TeraChem 使用說明

測試數據

TeraChem透過p-threads支援多GPU，並且很快的就會針對MPI提供支援。在執行GAMESS 時，一台搭載4顆Tesla繪圖處理器的工作站的效能超越256顆四核心CPU的運算速度。

技術文章

• TeraChem原子化學軟體相關文章

• 更多利用GPU為分子動力學應用程式進行加速的相關文章

• 更多利用GPU為量子化學應用程式進行加速的相關文章

論壇

• GPUcomputing.net上以GPU為基礎的分子模擬社群