Untitled document
Computational Chemistry

The SGI Scientific Workflow Solution is an exciting new approach that enables organizations to utilize the best computing platform for each application workload. The best technology “fit” can then be applied to meet specific workflow and business requirements, but in a unified compute strategy. Multi-application, multi-workflow solutions are bridging the gap between divergent user requirements and computing architectures, helping unlock the value of computing for scientific enterprises.  

A Multi-application Multi-workflow Approach to High Performance Computing
The SGI Scientific Workflow Solution is an exciting new approach that enables organizations to utilize the best computing platform for each application workload. The best technology “fit” can then be applied to meet specific workflow and business requirements, but in a unified compute strategy. Multi-application, multi-workflow solutions are bridging the gap between divergent user requirements and computing architectures, helping unlock the value of computing for scientific enterprises.

Learn how Accelrys, SGI, and Intel are working together to deliver expanded capability and faster results to materials researchers, by tuning CASTEP and DMol3 for optimized performance on the Itanium 2-based Altix platform, as detailed in two case studies.  

Advances in Materials Science: SGI, Accelrys and Intel Work to Extend the Reach of Computer Simulation in Materials Research
Learn how Accelrys, SGI, and Intel are working together to deliver expanded capability and faster results to materials researchers, by tuning CASTEP and DMol3 for optimized performance on the Itanium 2-based Altix platform, as detailed in two case studies.

The SGI Workflow Solution for Computational Chemistry integrates the capabilities of SGI Altix systems, SGI Altix XE cluster systems and SGI Infinite Storage capabilities into a single unified computing environment. Organizations are able to maximize overall productivity and minimize total cost of ownership because they are able to support the shifting needs of multiple research groups with a single, flexible solution.  

Scientific Workflow Solution for Computational Chemistry
The SGI Workflow Solution for Computational Chemistry integrates the capabilities of SGI Altix systems, SGI Altix XE cluster systems and SGI Infinite Storage capabilities into a single unified computing environment. Organizations are able to maximize overall productivity and minimize total cost of ownership because they are able to support the shifting needs of multiple research groups with a single, flexible solution.

This paper describes certain aspects of the field of Materials Research, defines computing requirements, provides performance results for a number of key applications (Gaussian, VASP, GAMESS, Amber, CHARMm), and presents a case study highlighting the advantages offered by the Intel Itanium 2-based SGI Altix family of servers running VASP.  

Materials Research: Evolving Science Dedicated to Improving Products
This paper describes certain aspects of the field of Materials Research, defines computing requirements, provides performance results for a number of key applications (Gaussian, VASP, GAMESS, Amber, CHARMm), and presents a case study highlighting the advantages offered by the Intel Itanium 2-based SGI Altix family of servers running VASP.

This paper describes certain facets of the field of nanotechnology research, defines computing requirements, and provides a case study illustrating the benefits offered by the Intel Itanium 2-based SGI Altix family of servers running Gaussian.  

Nanotechnology Research: Enabling Technologies for Innovative New Materials
This paper describes certain facets of the field of nanotechnology research, defines computing requirements, and provides a case study illustrating the benefits offered by the Intel Itanium 2-based SGI Altix family of servers running Gaussian.