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