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Computer Science (CS)
A highly scalable and portable parallel CPAIMD application for molecular dynamics simulations at the quantum level and GW calculations, which using the Charm++ parallel programming framework.
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Access
How to gain access:
Contact Laxmikant kale kale@illinois.edu
Available to:
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Faculty and Staff
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Grad Students
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Undergrads
Description
Many important problems in material science, chemistry, solid-state physics, and biophysics require a modeling approach based on fundamental quantum mechanical principles. A particular approach that has proven to be relatively efficient and useful is Car-Parrinello ab initio molecular dynamics (CPAIMD). Parallelization of this approach beyond a few hundred processors is challenging, due to the complex dependencies among various subcomputations, which lead to complex communication optimization and load balancing problems. We are parallelizing CPAIMD using Charm++. The computation is modeled using a large number of virtual processors, which are mapped flexibly to available processors with assistance from the Charm++ runtime system.
Cost
There is no cost associated with this resource.
More Info
How do I get more information?
Contact Laxmikant kale kale@illinois.edu (217) 244-0094