CMake#

CMake Example: Serial LAMMPS Build#

Note

This is a minimal example using the command line version of CMake to build LAMMPS with no add-on packages enabled and no customization.

To allocate an interactive job on compute node type:
```
srun -p short --pty -N 1 -n 28 /bin/bash
```
For LAMMPS, you will need to create and use the build directory with the following command:
```
mkdir build
cd build/
```
Load the CMake module and use CMake to generate a build environment in a new directory.
```
module load cmake/3.23.2
cmake ../cmake
```
Next, you will work on the compilation and linking of all objects, libraries, and executables using the selected build tool.
```
cmake --build .
make install
```
The cmake --build command will launch the compilation, which, if successful, will ultimately generate an executable lmpinside thebuildfolder. Now you can start running LAMMPS using ./lmp.

See also

The following instructions to build LAMMPS using cmake.

Running LAMMPS in parallel is possible using a domain decomposition parallelization. In order to build the MPI version, first allocate an interactive job on compute node by typing:
```
srun -N 1 -n 28 --constraint=ib --pty /bin/bash
```

Load the required modules required for building LAMMPS:

module load openmpi/4.0.5
module load cmake/3.23.2

For LAMMPS, you will need to create and use the build directory with the following command:
```
mkdir build
cd build/
```
In the build directory, run the following commands with DBUILD_MPI=yes to build the MPI version :
```
cmake ../cmake -DBUILD_MPI=yes
cmake --build .
make install
```

The instructions above will create a lmp inside the build directory.

Note

When compiled with MPI, the binaries expect mpirun or mpiexec with the number of tasks to run.

Now, you can start running LAMMPS using mpirun -n 1 ./lmp -h.