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Title: Massively Parallel Simulation of Large Molecular Systems with Long-Range Interactions Final Report CRADA No. TC-0297-92-B

Abstract

The purpose of this CRADA project is to develop and implement a large-scale molecular dynamics model for floppy molecules with long-ranged interaction on massively parallel supercomputers and accelerate the use of parallel supercomputers within the biomolecular and polymer industries. Within three years of the project, the partners will: create a new molecular dynamics computer simulation code (LAMMPS) from existing codes at SAndia National Laboratory-Albuquerque (SNL-A) and Lawrence Livermore National Laboratory (LLNL) and new algorithms and code developed during the CRADA project; design the resulting code to optimally use the emerging generation of massively parallel supercomputers; and apply the code to the solution of biomolecular problem suggested by Bristol-Myers Squibb (BMS) and polymer problems suggested by DuPont.

Authors:
 [1];  [1];  [1];  [1];  [1]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1430916
Report Number(s):
LLNL-TR-747673
DOE Contract Number:  
AC52-07NA27344
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 97 MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE

Citation Formats

Belak, James F., Pollock, E. L., Carpenter, J., Lustig, S., and Stouch, T. Massively Parallel Simulation of Large Molecular Systems with Long-Range Interactions Final Report CRADA No. TC-0297-92-B. United States: N. p., 2018. Web. doi:10.2172/1430916.
Belak, James F., Pollock, E. L., Carpenter, J., Lustig, S., & Stouch, T. Massively Parallel Simulation of Large Molecular Systems with Long-Range Interactions Final Report CRADA No. TC-0297-92-B. United States. doi:10.2172/1430916.
Belak, James F., Pollock, E. L., Carpenter, J., Lustig, S., and Stouch, T. Fri . "Massively Parallel Simulation of Large Molecular Systems with Long-Range Interactions Final Report CRADA No. TC-0297-92-B". United States. doi:10.2172/1430916. https://www.osti.gov/servlets/purl/1430916.
@article{osti_1430916,
title = {Massively Parallel Simulation of Large Molecular Systems with Long-Range Interactions Final Report CRADA No. TC-0297-92-B},
author = {Belak, James F. and Pollock, E. L. and Carpenter, J. and Lustig, S. and Stouch, T.},
abstractNote = {The purpose of this CRADA project is to develop and implement a large-scale molecular dynamics model for floppy molecules with long-ranged interaction on massively parallel supercomputers and accelerate the use of parallel supercomputers within the biomolecular and polymer industries. Within three years of the project, the partners will: create a new molecular dynamics computer simulation code (LAMMPS) from existing codes at SAndia National Laboratory-Albuquerque (SNL-A) and Lawrence Livermore National Laboratory (LLNL) and new algorithms and code developed during the CRADA project; design the resulting code to optimally use the emerging generation of massively parallel supercomputers; and apply the code to the solution of biomolecular problem suggested by Bristol-Myers Squibb (BMS) and polymer problems suggested by DuPont.},
doi = {10.2172/1430916},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Mar 09 00:00:00 EST 2018},
month = {Fri Mar 09 00:00:00 EST 2018}
}

Technical Report:

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