Download LAMMPS at: Download FFTW from: Building LAMMPS Extract LAMMPS % tar xvfz lammps-30Aug10.tar.gz Modify the Makefile according to MPI, compiler and library used % cd lammps-30Aug10/src/MAKE % vim Makefile.{name_of_target} % make {name_of_target} Makefile changes for using GNU compilers and FFTW library CC = mpicxx CCFLAGS = -g –O DEPFLAGS = -M LINK = mpicxx LINKFLAGS = -g –O LIB = FFT_INC = -I/application/fftw-2.1.5-gnu/include -DFFT_FFTW FFT_PATH = -L/application/fftw-2.1.5-gnu/lib FFT_LIB = -lfftw Makefile changes for using Intel compilers and MKL library CC = icc CCFLAGS = -O3 -fno-alias -ip -unroll0 DEPFLAGS = -M LINK = icc LINKFLAGS = -O -L/application/intel/11.1/064/mkl/lib/em64t LIB = -lstdc++ -lpthread -mkl:cluster –lguide FFT_INC = -DFFT_FFTW -I/application/intel/11.1/064/mkl/include/fftw FFT_PATH = FFT_LIB = /application/intel/11.1/064/mkl/lib/em64t/libfftw2xf_intel.a Makefile changes for using Intel MPI 4 MPI_INC = -I/application/intel/impi/include64 -DMPICH_IGNORE_CXX_SEEK MPI_PATH = -L/application/intel/impi/lib64 MPI_LIB = -lpthread –lmpi Makefile changes for using Open MPI 1.4.2 MPI_INC = -I/application/openmpi-1.4.2-gnu/include -DMPICH_IGNORE_CXX_SEEK MPI_PATH = -L/application/openmpi-1.4.2-gnu/lib MPI_LIB = -lpthread –lmpi Makefile changes for using MVAPICH2-1.5 MPI_INC = -I/application/mvapich2-1.5-gnu/include -DMPICH_IGNORE_CXX_SEEK MPI_PATH = -L/application/mvapich2-1.5-gnu/lib MPI_LIB = -lpthread -lmpich Makefile changes for using Platform MPI 7.1 MPI_INC = -I/opt/platform_mpi/include -DMPICH_IGNORE_CXX_SEEK MPI_PATH = -L/opt/platform_mpi/lib/linux_amd64 MPI_LIB = -lpthread –lmpi Running LAMMPS Running with Intel MPI % mpdboot -r ssh -f /home/pak/mpd.hosts.ib.14 -n 14 % mpiexec -np 168 -IB -print-rank-map ~/lammps-30Aug10-gnu-openmpi-1.4.2/src/lmp_maia_intel_impi -in in.rhodo.scaled -var x 4 -var y 6 -var z 7 %mpdallexit Running with Open MPI % mpirun -np 168 -hostfile ~/hostfile-ompi.14 -mca mpi_paffinity_alone 1 -mca btl self,sm,openib ~/lammps-30Aug10-gnu-openmpi-1.4.2/src/lmp_maia_gnu_openmpi -in in.rhodo.scaled -var x 4 -var y 6 -var z 7 Running with MVAPICH2 MPI %mpdboot -r ssh -f /home/pak/mpd.hosts.ib14 -n 14 % mpiexec -np 168 ~/lammps-30Aug10-gnu-openmpi-1.4.2/src/lmp_maia_intel_mvapich2 -in in.rhodo.scaled -var x 4 -var y 6 -var z 7 % mpdallexit Running with Platform MPI % mpirun -np 168 -IBV -cpu_bind -hostfile ~ /hostfile-hpmpi-ib14 ~/lammps-30Aug10-gnu-openmpi-1.4.2/src/lmp_maia_intel_platform -in in.rhodo.scaled -var x 4 -var y 6 -var z 7