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View Code? Open in Web Editor NEWThe machine learning interatomic interaction for K liquid or solid system.
The machine learning interatomic interaction for K liquid or solid system.
== Building LAMMPS with the KMLP code === LAMMPS + KMLP can be built using the traditional makefile build system. Instructions for this approache is included here (make directory, respectively). Regardless of compilation method, the user will need a stable release of LAMMPS (https://lammps.sandia.gov/) as well as the dlib c++ library (http://dlib.net/). They can be downloaded either as a tarball or using git: * LAMMPS: git clone -b stable https://github.com/lammps/lammps.git * DLIB: git clone https://github.com/davisking/dlib.git == MAKE == To compile LAMMPS + KMLP with the traditional makefile approach, the dlib library must be compiled separately and linked with LAMMPS. To compile LAMMPS + KMLP with make: 1. Compile dlib using the following commands: cd dlib/examples mkdir build cd build cmake .. cmake --build . --config Release 2. Add dlib to library path: export LIBRARY_PATH=/path/to/dlib/examples/build/dlib_build 3. Edit MAKE/Makefile.KMLP so that /path/to/dlib on line 51 is your actual path. Then copy Makefile.KMLP into lammps/src/MAKE/MINE. 4. Copy pair_ml_energy.cpp, pair_ml_energy.h, Makefile.lib and style_pair.h into lammps/src. 5. Compile LAMMPS with the desired packages. See https://lammps.sandia.gov/doc/Build_package.html for information about installing packages with make. cd /path/to/lammps/src make [yes-pkg] make KMLP This will yield the executable lammps/src/lmp_KMLP.
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