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Building LAMMPS with FFTW

Sachin Shanbhag 488 DSL, sshanbhag@fsu.edu
sandia.gov

When should you use this tutorial?
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You use LAMMPS as you MD program You have to consider long range Coulombic interaction You don't know where your fft files are OR You don't have permissions to access them OR You simply want to create a fftw library in your local account

Download LAMMPS

Get the program from http://lammps.sandia.gov/download.html Select C++, and hit download now This gets you lammps.tar.gz Untar-zip it using the command in an appropriate directory tar -zxvf lammps.tar.gz mv lammps-xxx to lammps, for simplicity

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Download FFTW

Download the 2.1.x version of fftw from fftw.org Untar/zip the downloaded file (I downloaded v2.1.5) tar -zxvf fftw-2.1.5.tar.gz make a temporary directory called localfft cd fftw-2.1.5/ In fftw-2.1.5/ type ./configure --prefix=[ABSPATH]/localfft

Build FFTW

Here [ABSPATH]is the absolute path to this directory.

This really depends upon where you want to place the library in your local account

In my case it is, for now (I'll move it later), /panfs/panasas1/users/sachins/Desktop/ Type the following commands to build the fftw library make; make install This will make three subdirectories in the localfft directory I moved the localfft directory into my lammps/src/ directory

Building the LAMMPS Executable

Detailed instructions available at: http://lammps.sandia.gov/doc/Section_sta rt.html#2_2 Right now, lets do a simple compilation:
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single processor, no MPI with freely available FFTW library

cd lammps/src/STUBS/

make (builds libmpi.a)

cd lammps/src/MAKE/

comment out/delete LINKFORT, FORTLIB, and SYSLIB in

Makefile.g++

Building the Executable

The only part I changed in Makefile.g++ was
CC CCFLAGS DEPFLAGS LINK LINKFLAGS USRLIB ARCHIVE ARFLAGS SIZE = = = = = = = = = g++ -g -DFFT_FFTW -I../STUBS \ -I../localfft/include $(PKGINC) -M g++ -O -L../STUBS -L../localfft/lib $(PKGPATH) -lfftw -lmpi $(PKGLIB) ar -rc size

cd lammps/src/
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make yes-kspace make g++

You should have an executable called lmp_g++

Testing if it works

I used the peptide example in the examples directory

It needs fftw to work

cd lammps/examples/peptide

Testing if it works
sachins% cat in.peptide # Solvated 5-mer peptide units atom_style pair_style 10.0 10.0 bond_style angle_style dihedral_style improper_style kspace_style ... real full lj/charmm/coul/long 8.0 harmonic charmm charmm harmonic pppm 0.0001

Run the program
sachins% lmp_g++ < in.peptide LAMMPS (7 Jul 2009) Scanning data file ... 3 = max bonds/atom 6 = max angles/atom 14 = max dihedrals/atom 1 = max impropers/atom <blah> <blah> PPPM initialization … G vector = 0.268721 grid = 15 15 15 stencil order = 5 RMS precision = 4.86052e-05 brick FFT buffer size/proc = 10648 3375 5808 Setting up run … <blah> <blah>