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Theory Group - SFB 569
Computational Chemistry & Nanostructures

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Home arrow News arrow Latest News arrow Computational capabilities

Computational capabilities PDF Print E-mail
Written by Dr David M. Benoit   

ImageThe group has a growing range of dedicated computer equipment which is used for both development of new computational algorithms and "production" simulation runs. Our development efforts are mainly oriented towards designing high-performance computational chemistry software for the MacOSX platform.



At the present time we have the following equipment:

  • a dual-G5 2.3GHz Apple workstation
  • a dual-core G5 2.3GHz Apple workstation
  • a 10-processor (G5 2.3GHz) Apple Xserve cluster with 20 Gb of distributed memory
  • a 1TB Xraid storage facility
  • a remote 10-processor (G5 2GHz) Apple Xserve cluster with 20 Gb of distributed memory
  • a dual-athlon workstation
  • a dual-processor SGI-Octane visualisation workstation

These systems are also part of a computing cluster which operates under the Ecce computational environment developed by the Environmental Molecular Science Laboratory at PNNL along with NWChem, an ab initio program.

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©2005 Theory Group - SFB 569
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