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LAMMPS  
 
LAMMPS
Description 
LAMMPS can model systems with only a few particles up to millions or billions. See this section for information on LAMMPS performance and scalability, or the Benchmarks section of the LAMMPS WWW Site.
LAMMPS is a freely-available open-source code, distributed under the terms of the GNU Public License, which means you can use or modify the code however you wish.

Here is a list of the new features that can be added in this way, along with information about how to submit your features for inclusion in the LAMMPS distribution.
  • Atom styles
  • Bond, angle, dihedral, improper potentials
  • Compute styles
  • Dump styles
  • Dump custom output options
  • Fix styles which include integrators, temperature and pressure control, force constraints, boundary conditions, diagnostic output, etc.
  • Input script commands
  • Kspace computations
  • Minimization solvers
  • Pairwise potentials
  • Region styles
  • Thermodynamic output options
  • Variable options
Official Homepage

Documentation
Users Manual
On-line Documentation

Other References
 
License Agreement and Citation Format
License Agreement
GNU GPL version 3

Citation Format
LAMMPS development has been funded by the US Department of Energy (DOE), through its CRADA, LDRD, ASCI, and Genomes-to-Life programs and its OASCR and OBER offices.

Specifically, work on the latest version was funded in part by the US Department of Energy's Genomics:GTL program (www.doegenomestolife.org) under the project, "Carbon Sequestration in Synechococcus Sp.: From Molecular Machines to Hierarchical Modeling".

The following papers describe the parallel algorithms used in LAMMPS.

S. J. Plimpton, Fast Parallel Algorithms for Short-Range Molecular Dynamics, J Comp Phys, 117, 1-19 (1995).

S. J. Plimpton, R. Pollock, M. Stevens, Particle-Mesh Ewald and rRESPA for Parallel Molecular Dynamics Simulations, in Proc of the Eighth SIAM Conference on Parallel Processing for Scientific Computing, Minneapolis, MN (March 1997).

If you use LAMMPS results in your published work, please cite the J Comp Phys reference and include a pointer to the LAMMPS WWW Site (http://lammps.sandia.gov).

If you send is information about your publication, we'll be pleased to add it to the Publications page of the LAMMPS WWW Site. Ditto for a picture or movie for the Pictures or Movies pages.

The core group of LAMMPS developers is at Sandia National Labs. They include Steve Plimpton, Paul Crozier, and Aidan Thompson and can be contacted via email: sjplimp, pscrozi, athomps at sandia.gov.


How to Access the Program 

Availability
Servers Versions Paths Parallelization Methods
Cirrus 27Oct11 /apps/LAMMPS/lammps-27Oct11/lmp_power7  

Using the Program
 
Additional Notes
(1) Compilation Lammps for IBM Power7
A special set of makefiles is required to compile Lammps-27Oct11 on IBM Power7 architecture. These files, contritubed by Dr. Alexander Pacheco from Louisiana State University,  are available in Cirrus (/apps/LAMMPS/Makefiles_for_Power7). In addition, GNU utilities diff and sed (instead of the utilities come with IBM AIX) are also required in the compilation.

Procedure
 
(a) Install GNU diff and sed utilities on the system, and edit $PATH variable to ensure they come before the default system utilities   
(b) Download and untar the lammps, and copy the modified Make.sh  to lammps-27Oct11/src dir and Makefile.power7 to lammps-27Oct11/src/MAKE
(c) Edit FFT_INC and FFT_PATH in Makefile.power7 to point to the correct FFTW2 path
(d) Edit lammps-27Oct11/src/lmptype.h to prevent redefine __STDC_FORMAT_MACROS during the compilation; modifed the line

          #define __STDC_FORMAT_MACROS
     to 
          #ifndef  __STDC_FORMAT_MACROS
          #define __STDC_FORMAT_MACROS
          #endif

(e) First, include all available packages, and then remove those do not compile or will not be used on IBM Power7; in lammps-27Oct11/src/, use command 

     make yes-all no-GPU no-REAX no-POEMS no-MEAM no-USER-MISC no-USER-ATC no-USER-AWPMD no-USER-CUDA 

(f) Use command make package-status to check all necessary packages are included, and use make power7 to start the compilation
(g) Move the executable lammps-27Oct11/lam_power7 to the destination
 

  

Last Updated - 28th Oct 2011
 
     
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