Heterogeneous parallelization and acceleration of molecular dynamics simulations in GROMACS-Reference-Cited by-同舟云学术

Heterogeneous parallelization and acceleration of molecular dynamics simulations in GROMACS

Published:2020-10-07 Issue:13 Volume:153 Page:134110
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Páll Szilárd¹^ORCID,Zhmurov Artem¹,Bauer Paul²^ORCID,Abraham Mark²^ORCID,Lundborg Magnus³^ORCID,Gray Alan⁴,Hess Berk²^ORCID,Lindahl Erik²⁵^ORCID

Affiliation:

1. Swedish e-Science Research Center, PDC Center for High Performance Computing, KTH Royal Institute of Technology, 100 44 Stockholm, Sweden

2. Science for Life Laboratory, Department of Applied Physics, Swedish e-Science Research Center, KTH Royal Institute of Technology, Box 1031, 171 21 Solna, Sweden

3. ERCO Pharma AB, Stockholm, Sweden

4. NVIDIA Corporation, Reading, United Kingdom

5. Science for Life Laboratory, Department of Biochemistry and Biophysics, Stockholm University, Box 1031, 171 21 Solna, Sweden

Funder

Swedish e-Science Resaerch Center

BioExcel CoE

European Research Council

Swedish Foundation for Strategic Research

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/5.0018516

Reference48 articles.

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3. MODYLAS: A highly parallelized general-purpose molecular dynamics simulation program

4. Increasing Molecular Dynamics Simulation Rates with an 8-Fold Increase in Electrical Power Efficiency

5. LAMMPS’ PPPM Long-Range Solver for the Second Generation Xeon Phi

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