CyberChem news

NCSA deploys GPU-enabled TeraChem software on Lincoln cluster

Fri, 17 Dec 2010 08:00:00 CST

NCSA has deployed the ab initio quantum chemistry package TeraChem 1.41 on the center’s hybrid CPU/GPU cluster, called Lincoln. This is the first time NCSA has provided a GPU-enabled chemistry application on its production GPU cluster. Read more about TeraChem ...

Klein, Kohlmeyer receive DOE INCITE award

Tue, 30 Nov 2010 08:00:00 CST

Temple University researchers Michael Klein and Axel Kohlmeyer are two of the investigators on the project Coarse Grained Molecular Dynamics Studies of Vesicle Formation and Fusion, which was awarded compute time through the DOE INCITE program.

Submissions sought for 2011 Symposium on Application Accelerators in High Performance Computing

Mon, 29 Nov 2010 08:00:00 CST

Computational chemistry will be one of the topics of special interest at the 2011 Symposium on Application Accelerators in High-Performance Computing, to be held July 19-21 in Knoxville, Tennessee.

GPUs highlighted at American Chemical Society meeting

Thu, 02 Sep 2010 08:00:00 CDT

The symposium on "Chemical Computations on GPGPUs," chaired by Todd Martinez and Thom Dunning, featured more than 30 papers on the acceleration of popular algorithms and codes (such as AMBER, DL_POLY, Folding@Home, GAMESS, HOOMD, OpenEye ROCS and TERACHEM). The award for Best GPGPU Paper went to by J.L. Belof and B. Space for "Solving the many-body field questions of a point induced dipole potential on GPUs." The authors won a Tesla C2050.

Schedule released for Symposium on Accelerators in Computational Chemistry

Mon, 28 Jun 2010 08:00:00 CDT

A detailed schedule is now available for the Symposium on Accelerators in Computational Chemistry, which will be held Aug. 22-23, 2010, in conjunction with the 240th ACS National Meeting & Exposition in Boston.

Best paper at GPU symposium to be rewarded with NVIDIA hardware

Mon, 15 Mar 2010 08:00:00 CDT

The best paper presented at the Symposium on Chemical Computations on General-Purpose Graphics Processing Units, to be held in conjunction with the 240th American Chemical Society National Meeting in Boston, Aug. 22-26, will be rewarded with an NVIDIA Tesla C2050 GPU computing processor courtesy of NVIDIA.

Kohlmeyer discusses use of GPUs for anesthesia research

John Brandon, Computerworld — Wed, 17 Feb 2010 08:00:00 CST

At Temple University, researchers have developed models that measure the effects of applying anesthesia on molecules within nerve cells. The models currently run on a supercomputer, but plans are underway to perform the calculations on an Nvidia GPU cluster with four nodes. This will both save money and give researchers more flexibility to conduct tests when they're ready to do so (instead of having to wait for their scheduled time to use a supercomputer).

Submissions sought for symposium on chemical computations on GP-GPUs

Fri, 05 Feb 2010 08:00:00 CST

CyberChem partners Thom H. Dunning, Jr. and Volodymyr Kindratenko, National Center for Supercomputing Applications, University of Illinois at Urbana-Champaign; Todd J. Martinez, Stanford University; Robert J. Harrison, University of Tennessee and Oak Ridge National Laboratory; and Jeffrey Madura, Duquesne University are organizing a symposium on "Chemical Computations on General Purpose Graphics Processing Units" to be held in conjunction with the Fall 2010 national meeting of the American Chemical Society in Boston. The symposium will provide technical presentations from the companies that are advancing the development of general purpose graphics processing units (GP-GPUs), discussions of the challenges involved in effectively programming GP-GPUs, and presentations on the use of GP-GPUs in a broad range of chemical applications.

Temple team uses power of GPUs to develop surfactants

Fri, 15 Jan 2010 08:00:00 CST

Improving the cleaning power of shampoos and liquid detergents and making them more environmentally friendly is as much a computer problem as it is a balance of chemicals. By harnessing the parallel processing power of GPUs, the Temple University research team led by Axel Kohlmeyer is developing a computer simulation model that provides a fast, cost effective and accurate tool for research and development of surfactant molecules.

Kohlmeyer, Martinez comment on power of GPUs

Thu, 14 Jan 2010 08:00:00 CST

As GPU vendor NVIDIA releases its Bio Workbench, a number of researchers--including Temple's Axel Kohlmeyer, Illinois' Klaus Schulten and John Stone, and Stanford's Todd Martinez--comment on the power of GPUs to accelerate their research.