LAMMPS
MBX can interface with LAMMPS using a plugin for LAMMPS. In order to use MBX with LAMMPS, you must first install MBX with MPI compilers. You must use mpicxx or mpiicpc instead of g++ or icpc. This can be done by running the following commands:
# install MBX with MPI
autoreconf -fi
./configure --enable-mpi CXX=mpiicpc
make && make install
This special installation using MPI is only compatible with LAMMPS and is incompatible with i-PI, Python, Fortran or standalone usage. If you need to use any of these other plugins, perform a separate basic installation in a different directory.
After installing MBX, you can then download the stable branch of LAMMPS and then compile it with the MBX plugin:
git clone -b stable https://github.com/lammps/lammps.git LAMMPS-stable
export LAMMPS_HOME=$PWD/LAMMPS-stable
cp -rf $MBX_HOME/plugins/lammps/USER-MBX $LAMMPS_HOME/src
cd $LAMMPS_HOME/src/
make yes-USER-MBX yes-MOLECULE yes-KSPACE yes-RIGID yes-EXTRA-PAIR
make mpi_mbx -j 4 CXX=mpiicpc
After this, a new executable lmp_mpi_mbx in $LAMMPS_HOME/src should appear, and that is the executable you have to use for LAMMPS.
Additional documentation will follow up. For now, please look at the examples in MBX_HOME/plugins/lammps to see how it is run. For any questions, please use the MBX Google Group: https://groups.google.com/g/mbx-users.