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GTC ON-DEMAND

Quantum Chemistry
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Implementing Many-body Potentials for Molecular Dynamics Simulations
Abstract:

The session will present implementation and optimization strategies for molecular dynamics many-body potentials. It will concentrate on the new SNAP potential for LAMMPS, which is based on the GAP bispectrum analysis of Bartok et al. [PRL 104, 136403 (2010)]. SNAP is fit to large amounts of quantum-based DFT data and is capable of reproducing the accuracy of DFT while still exhibiting linear scaling with the system size. By exploiting multiple parallelisation layers it is possible to mitigate its high cost of 500,000 flops per interaction through excellent strong scaling behaviour down to 16 atoms per GPU. Thus the achievable time to solution on GPU clusters using SNAP is comparable to running simple Lennard Jones simulations.

 
Topics:
Quantum Chemistry
Type:
Talk
Event:
GTC Silicon Valley
Year:
2013
Session ID:
S3080
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