Build LAMMPS with Make
Traditional make method requires a Makefile file appropriate for your system in either the src/MAKE, src/MAKE/MACHINES, src/MAKE/OPTIONS, or src/MAKE/MINE directory. It provides various options to customize your LAMMPS. If you would like to build your own LAMMPS on Anvil with make, please follow the instructions for Build LAMMPS with make. In the following sections, we will provide some instructions on how to install LAMMPS on Anvil with make.
Link to section 'Include LAMMPS Packages' of 'Build LAMMPS with Make' Include LAMMPS Packages
In LAMMPS, a package is a group of files that enable a specific set of features. For example, force fields for molecular systems or rigid-body constraints are in packages. Usually, you can include only the packages you plan to use, but it doesn't hurt to run LAMMPS with additional packages.
To use make command to see the make options and package status, you need to first jump to src subdirectory. Here we will continue use lammps-23Jun2022 as an example:
$ cd lammps-23Jun2022/src # change to main LAMMPS source folder
$ make # see a variety of make options
$ make ps # check which packages are currently installed
For most LAMMPS packages, you can include them by:
$ make yes-PGK_NAME # install a package with its name, default value is "no", which means exclude the package
# For example:
$ make yes-MOLECULE
A few packages require additional steps to include libraries or set variables, as explained on Packages with extra build options. If a package requires external libraries, you must configure and build those libraries before building LAMMPS and especially before enabling such a package.
If you have issues with installing external libraries, please contact us at Help Desk.
Instead of specifying all the package options via the command line, LAMMPS provides some Make shortcuts for installing many packages, such as make yes-most, which will install most LAMMPS packages w/o libs. You can pick up one of the shortcuts based on your needs.
Link to section 'Compilation' of 'Build LAMMPS with Make' Compilation
Once the desired packages are included, you can compile lammps with our default environment: compiler gcc/11.2.0 and MPI library openmpi/4.0.6 , you can load them all at once by module load modtree/cpu. Then corresponding make option will be make g++_openmpi for OpenMPI with compiler set to GNU g++.
Then the LAMMPS executable lmp_g++_openmpi will be generated in the build folder.
LAMMPS support parallel compiling, so you may submit an Interactive job to do parallel compiling.
If you get some error messages and would like to start over the installation process, you can delete compiled objects, libraries and executables with make clean-all.
Link to section 'Examples' of 'Build LAMMPS with Make' Examples
Here is an example of how to install the lammps-23Jun2022 version on Anvil with most packages enabled:
# Setup module environments $ module purge $ module load modtree/cpu$ module load hdf5 fftw gsl netlib-lapack$ module list $ cd lammps-23Jun2022/src # change to main LAMMPS source folder $ make yes-most # install most LAMMPS packages w/o libs $ make ps # check which packages are currently installed # compilation $ make g++_openmpi # or "make -j 12 g++_openmpi" to do parallel compiling if you open an interactive session with 12 cores.
Link to section 'Tips' of 'Build LAMMPS with Make' Tips
When you run LAMMPS and get an error like "command or style is unknown", it is likely due to the fact you did not include the required packages for that command or style. If the command or style is available in a package included in the LAMMPS distribution, the error message will indicate which package would be needed.
For more information about LAMMPS build options, please refer to these sections of LAMMPS documentation: