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acelab:lammps [2015/09/02 11:54]
mcawood 		acelab:lammps [2021/12/09 16:42] (current)
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 LAMMPS ("Large-scale Atomic/Molecular Massively Parallel Simulator") is a molecular dynamics program from Sandia National Laboratories.  LAMMPS makes use of MPI for parallel communication and is free, open-source software, distributed under the terms of the GNU General Public License. [[https://en.wikipedia.org/wiki/LAMMPS|source]] LAMMPS ("Large-scale Atomic/Molecular Massively Parallel Simulator") is a molecular dynamics program from Sandia National Laboratories.  LAMMPS makes use of MPI for parallel communication and is free, open-source software, distributed under the terms of the GNU General Public License. [[https://en.wikipedia.org/wiki/LAMMPS|source]]
  
-==Useful Links==+===Useful Links===
  
 Developer's Benchmarks [[http://lammps.sandia.gov/bench.html]] \\ Developer's Benchmarks [[http://lammps.sandia.gov/bench.html]] \\
 HPCAC Best Practices [[http://www.hpcadvisorycouncil.com/pdf/LAMMPS_Best_Practice.pdf]] HPCAC Best Practices [[http://www.hpcadvisorycouncil.com/pdf/LAMMPS_Best_Practice.pdf]]
  
-==Installation Guide==+===Installation Guide===
  
 Setup environment: Setup environment:
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   cd tar   cd tar
  
-===Building the benchmark===+==Building the benchmark==
  
 Download the LAMMPS source (15 May 2015) here: [[http://www.ace.chpc.ac.za/tars/lammps-stable.tar.gz|lammps-stable.tar.gz]] Download the LAMMPS source (15 May 2015) here: [[http://www.ace.chpc.ac.za/tars/lammps-stable.tar.gz|lammps-stable.tar.gz]]
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   cp lmp_intel_cpu ../bench   cp lmp_intel_cpu ../bench
  
-===Building CUDA GPU Benchmark===+==Building CUDA GPU Benchmark==
  
 Build this binary using the python script: Build this binary using the python script:
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   cp lmp_cuda ../   cp lmp_cuda ../
      
-==Benchmark==+===Benchmark===
  
 The stock "3d Lennard-Jones melt" test problem is used as a benchmark for this code. The stock "3d Lennard-Jones melt" test problem is used as a benchmark for this code.
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