Code: LAMMPS

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Name Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS)
Status production version available
Release Date changing
Authors Sandia National Laboratory
Contact Sandia National Laboratory
License none
Repository Sandia National Laboratory
Documentation Sandia National Laboratory
Known problems None

Description: LAMMPS is a code framework to run molecular dynamics, molecular statics, or Monte Carlo methods for metals using EAM/MEAM potentials and for polymers developed by Steve Plimpton at Sandia. For more details click here. See also a short history of molecular dynamic codes.

To report bugs, problems or to make comments please use the discussion tab above.

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Getting started for CAVS users

This document describes compiling an openmpi enabled executable suitable for running on the raptor cluster. A working knowledge of the Linux command line environment is assumed.

The maintainer’s documentation for installing lammps is located here


Quick install for the impatient below

  1. Download source tarball. Point your web browser at http://lammps.sandia.gov/download.html
  2. Extract the source code. “tar xvzf lammps.tar.gz” this currently creates a directory named lammps-date where date is 30MAR10 as of this writing
  3. Setup the environment for compilation. “swsetup openmpi-intel-64" to add the Intel compilers and mpi related stuff to your path (or “swsetup openmpi-intel-32" for 32-bit clusters).
  4. Compile the MEAM library. In lib/meam under the newly created source code directory, execute “make -f Makefile.ifort” A small amount of compiling will occur. (The makefile is available at the bottom of this page.)
  5. Install header and source code for MEAM pair style. Execute “make yes-meam” inside the src directory under lammps-date. Should display “Installing package meam”
  6. Compile lammps with MEAM support. Copy the included makefile.raptor to src/MAKE/ and finally in the src directory execute “make raptor” This will take a few minutes and output quite a lot of to the screen. When complete a lmp_raptor executable should be in the src directory. Copy this executable to somewhere convenient perhaps ~/bin.
  7. Test the executable.. There are many example runs included in the source tarball. I suggest at a minium to cd into examples/meam
  8. Execute “mpirun -np 4 ~/bin/lmp_raptor < in.meam”. This should produce output very similar to this.
LAMMPS (30 Mar 2010)
Reading data file ...
  orthogonal box = (-6 -6 -6) to (5.97232 5.97232 5.97232)
  1 by 2 by 2 processor grid
  128 atoms
Setting up run ...
Memory usage per processor = 4.74952 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -636.93784            0   -636.93784   -76401.859 
      10    1777.5718   -666.27518            0    -637.0945   -150596.32 
      20    1908.6646   -668.42203            0   -637.08932   -120846.06 
      30    1937.3373   -668.90047            0   -637.09706   -101367.81 
      40     2110.906   -671.75978            0   -637.10706   -110475.14 
      50    2057.8682   -670.89589            0   -637.11385   -107817.44 
      60    1887.9614   -668.08977            0   -637.09693   -108906.46 
      70    2036.4427   -670.53667            0   -637.10635   -113836.91 
      80    2111.2748   -671.75001            0   -637.09124   -100964.78 
      90    2087.3167   -671.34241            0   -637.07694   -95316.087 
     100    1990.2171   -669.74712            0   -637.07564   -97755.737 
Loop time of 0.0371615 on 4 procs for 100 steps with 128 atoms

Pair  time (%) = 0.0320386 (86.2145)
Neigh time (%) = 0.000676334 (1.81999)
Comm  time (%) = 0.002599 (6.99381)
Outpt time (%) = 0.0016107 (4.33432)
Other time (%) = 0.000236869 (0.637404)

Nlocal:    32 ave 35 max 29 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Nghost:    292.25 ave 307 max 279 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Neighs:    384.25 ave 432 max 327 min
Histogram: 1 0 0 0 1 0 0 1 0 1
FullNghs:  768.5 ave 859 max 657 min
Histogram: 1 0 0 1 0 0 0 0 1 1

Total # of neighbors = 3074
Ave neighs/atom = 24.0156
Neighbor list builds = 10
Dangerous builds = 10

Congratulations, you have produced a working executable of LAMMPS.

makefile.raptor (to download right-click the link as select "Save Link As")

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