Some parts of the LAMMPS Molecular Dynamics Simulator are of interest to one of our research groups.

The lammps package wants a copy of fftw, if you don't have it installed.

From the site

  • http://www.fftw.org/download.html 

       Download a copy of fftw-2.1.5.tar.gz
   After unzipping/untarring the file:

   > ./configure CC= --prefix 
   > make           (may need to "setenv MAKE gmake")
   > make install

    From the site

  • http://www.cs.sandia.gov/~sjplimp/lammps.html 

       1) select "Download"
   2) click button in front of "LAMMPS upgrade"
        then click on "Download Now"
   3) After unzipping/untarring the file:

      edit the file  src/MAKE/Makefile.linux
        CC   = 
        LINK = 
        /home/sjplimp/tools/fftw/include --> 
        /home/sjplimp/tools/fftw/lib     --> 
        delete -L/home/sjplimp/lammps/poems
        delete -lmpich -lpoems

      In src directory
      > make linux
      > cd ../bench
      > mpirun -np 4 ../src/lmp_linux < in.lj

   4) run the following input files using 1,2,4,8,16 processors:
        in.chain
        in.chain.scaled
        in.lj