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Title: Optimizing legacy molecular dynamics software with directive-based offload

The directive-based programming models are one solution for exploiting many-core coprocessors to increase simulation rates in molecular dynamics. They offer the potential to reduce code complexity with offload models that can selectively target computations to run on the CPU, the coprocessor, or both. In our paper, we describe modifications to the LAMMPS molecular dynamics code to enable concurrent calculations on a CPU and coprocessor. We also demonstrate that standard molecular dynamics algorithms can run efficiently on both the CPU and an x86-based coprocessor using the same subroutines. As a consequence, we demonstrate that code optimizations for the coprocessor also result in speedups on the CPU; in extreme cases up to 4.7X. We provide results for LAMMAS benchmarks and for production molecular dynamics simulations using the Stampede hybrid supercomputer with both Intel (R) Xeon Phi (TM) coprocessors and NVIDIA GPUs: The optimizations presented have increased simulation rates by over 2X for organic molecules and over 7X for liquid crystals on Stampede. The optimizations are available as part of the "Intel package" supplied with LAMMPS. (C) 2015 Elsevier B.V. All rights reserved.
 [1] ; ORCiD logo [2] ;  [3] ;  [3] ;  [4]
  1. Intel Corporation, Portland, OR (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  3. Shell India Markets Private Limited, Bangalore (India)
  4. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Publication Date:
Grant/Contract Number:
AC05-00OR22725; AC04-94AL85000
Accepted Manuscript
Journal Name:
Computer Physics Communications
Additional Journal Information:
Journal Volume: 195; Journal Issue: C; Journal ID: ISSN 0010-4655
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States
97 MATHEMATICS AND COMPUTING; Molecular dynamics; Xeon Phi; GPU; Coprocessor; Accelerator; Many-core; PERFORMANCE; POTENTIALS; MORPHOLOGY
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1246679