Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) is a molecular dynamics program from Sandia National Laboratories.
1 Installation on Ubuntu
1.1 Install Dependency
Install relative dependency on you Linux operating system.
sudo apt-get install gcc
sudo apt-get install g++
sudo apt-get install gfortran
sudo apt-get install make
Download and extract fftw-3.3.8.tar.gz and mpich-3.2.tar.gz.
Install FFTW3:
cd %fftw3% # the directoty you extract to
sudo ./configure --prefix=/usr/local --enable-float
sudo make -j4
sudo make install
Install MPICH:
cd %mpich% # the directoty you extract to
sudo ./configure --prefix=/usr/local
sudo make -j4
sudo make install
1.2 Install LAMMPS
Download and extract lammps-stable.tar.gz.
Comment this line in %lammps%/src/MAKE/Makefile.mpi (Add ‘#’):
LMP_INC = -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64
Then install LAMMPS with commands:
cd %lammps%/src # the directoty you extract to
sudo make mpi -j4
1.3 Run LAMMPS
Run LAMMPS with following lines:
cd %lammps%/examples/shear/
/usr/local/bin/mpirun -np 4 /home/%username%/%lammps%/src/lmp_mpi < in.shear
2 Installation on Windows
2.1 Enable .Net Framework 2.0
For Windows 7, Windows 8, Windows 10:
Control Pannel > Turn Windows features on or off.
Then .Net Framework 2.0 will be automatically installed.
For Windows Server 2003, Windows XP:
Download and install Service Pack 2 for .NET Framework 2.0 manually.
2.2 Install LAMMPS
Download LAMMPS here.
Click on 64-bit Windows download area, where you can find all versions of LAMMPS for 64-bit Windows.
Download and install LAMMPS-64bit-XXXXX-MPI.exe for multi-threaded parallel calculation.
2.3 Install MPICH2
For multi-threaded parallel calculation, you will need MPICH2. You can also download MPICH2 here.
Double click on mpich2-1.4.1p1-win-x86-64.msi to install.
After that, run wmpiregister.exe in %MPICH2%/bin. Enter your Windows user account and password, then click “Register”.
2.4 Run LAMMPS
Make sure environment variable has following items:
-
%MPICH2%\bin
-
%LAMMPS%\bin
Run Command Prompt as Administrator.
Change directoty to some folder as workspace.
Run LAMMPS with following lines:
mpiexec -localonly 4 lmp_mpi -in hello_world.in