Install pARTn for LAMMPS

Interface to LAMMPS versions after June 2022.

Note

For LAMMPS versions older than June 2022, please contact us.

Using make

In versions after June 2022, LAMMPS includes the Plugin Class, which allows to link LAMMPS with a dynamical library without having to recompile LAMMPS.

1. Enable the PLUGIN package, and compile LAMMPS in shared library mode for machine (i.e. mpi, or serial, etc.).

   cd /path/to/LAMMPS
   make yes-plugin
   make mode=shared mpi
   

2. Run the configure of pARTn, giving the --with-lammps flag, and the path LAMMPS_PATH= to the lammps directory:

   cd /path/to/artn-plugin
   ./configure --with-lammps LAMMPS_PATH=/path/to/lammps
   

   Note

   If you compiled lammps using cmake, then point the LAMMPS_PATH to the build dir.

   At the end of configure, you should get all further instructions printed on the screen. They should be pretty much as follows:

3. Compile the library libartn-lmp.so:

   make lmplib
   

The directory Files_LAMMPS should contain the shared library libartn-lmp.so, and a link to it should be created in the lib directory. You should now be ready to launch. Load the fix artn into lammps by loading the libartn-lmp.so through the plugin load command:

plugin load /path/to/artn-plugin/lib/libartn-lmp.so
fix ID all artn args value

Note

The configure script will search for your /path/to/LAMMPS/liblammps.so file, which normally points to the currently used LAMMPS executable. It will deduce all the information from there. So if you want to change to a different version of LAMMPS which is located in the same LAMMPS path, you need to change the location where liblammps.so links to, and re-configure and compile.

Using cmake

Note

The CMake compilation project for lammps requires an MPI installation on the system.

• If you already have LAMMPS on your computer, then execute the following. Replace <my_builddir> with the name of desired build directory of pARTn, and insert a valid absolute path </path/to/lammps>.

  cd /path/to/artn-plugin
  
  # configure; replace <my_builddir> and </path/to/lammps>
  cmake -B <my_builddir> -DWITH_LAMMPS=yes -DLAMMPS_PATH=</path/to/lammps>
  
  # build, optionally with <N> processes
  cmake --build <my_builddir>  -j <N>
  

  Note

  If LAMMPS was built with cmake then LAMMPS_PATH should point to the build directory.

  If LAMMPS was built with make then LAMMPS_PATH should point to the root directory.

• If you do not have LAMMPS on your computer, and wish to clone it from git, then you can skip the argument -D LAMMPS_PATH=..., as:

  cd /path/to/artn-plugin
  
  # this will clone lammps/release branch from git; replace <my_builddir>
  cmake -B <my_builddir> -DWITH_LAMMPS=yes
  
  # OPTIONAL: in order to specify custom packages/options to lammps,
  # add them to the above command, (i.e. <PACKAGE> is the lammps package name):
  cmake -B <my_builddir> -DWITH_LAMMPS=yes -DPKG_<PACKAGE>=yes
  
  # compile lammps with pARTn; insert <N> for number of processes
  cmake --build <my_builddir>  -j <N>
  

  The lmp binary should be then located in <my_builddir>.