LAMMPS 安装

http://www.hpcadvisorycouncil.com/forums/viewtopic.php?f=4&t=627 使用intel编译器安装lammps

LAMMPS

by shainer on Tue Dec 14, 2010 11:46 pm

Download LAMMPS at: http://lammps.sandia.gov/tars/
Download FFTW from: http://www.fftw.org/

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