preprint
Towards Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms
Robert
Schade
author
Tobias
Kenter
author
Hossam
Elgabarty
author
Michael
Lass
author
Ole
Schütt
author
Alfio
Lazzaro
author
Hans
Pabst
author
Stephan
Mohr
author
Jürg
Hutter
author
Thomas D.
Kühne
author
Christian
Plessl
author
27
department
PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing
project
We push the boundaries of electronic structure-based \textit{ab-initio}
molecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise
barely reachable with classical force-field methods or novel neural network and
machine learning potentials. We achieve this breakthrough by combining
innovations in linear-scaling AIMD, efficient and approximate sparse linear
algebra, low and mixed-precision floating-point computation on GPUs, and a
compensation scheme for the errors introduced by numerical approximations. The
core of our work is the non-orthogonalized local submatrix method (NOLSM),
which scales very favorably to massively parallel computing systems and
translates large sparse matrix operations into highly parallel, dense matrix
operations that are ideally suited to hardware accelerators. We demonstrate
that the NOLSM method, which is at the center point of each AIMD step, is able
to achieve a sustained performance of 324 PFLOP/s in mixed FP16/FP32 precision
corresponding to an efficiency of 67.7% when running on 1536 NVIDIA A100 GPUs.
2021
eng
arXiv:2104.08245
2104.08245
R. Schade, T. Kenter, H. Elgabarty, M. Lass, O. Schütt, A. Lazzaro, H. Pabst, S. Mohr, J. Hutter, T.D. Kühne, C. Plessl, ArXiv:2104.08245 (2021).
@article{Schade_Kenter_Elgabarty_Lass_Schütt_Lazzaro_Pabst_Mohr_Hutter_Kühne_et al._2021, title={Towards Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms}, journal={arXiv:2104.08245}, author={Schade, Robert and Kenter, Tobias and Elgabarty, Hossam and Lass, Michael and Schütt, Ole and Lazzaro, Alfio and Pabst, Hans and Mohr, Stephan and Hutter, Jürg and Kühne, Thomas D. and et al.}, year={2021} }
R. Schade <i>et al.</i>, “Towards Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms,” <i>arXiv:2104.08245</i>. 2021.
Schade, Robert, et al. “Towards Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms.” <i>ArXiv:2104.08245</i>, 2021.
Schade R, Kenter T, Elgabarty H, et al. Towards Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms. <i>arXiv:210408245</i>. Published online 2021.
Schade, R., Kenter, T., Elgabarty, H., Lass, M., Schütt, O., Lazzaro, A., Pabst, H., Mohr, S., Hutter, J., Kühne, T. D., & Plessl, C. (2021). Towards Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms. In <i>arXiv:2104.08245</i>.
Schade, Robert, Tobias Kenter, Hossam Elgabarty, Michael Lass, Ole Schütt, Alfio Lazzaro, Hans Pabst, et al. “Towards Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms.” <i>ArXiv:2104.08245</i>, 2021.
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