1.3. Install from pre-compiled C library
DeePMD-kit provides pre-compiled C library package (
libdeepmd_c.tar.gz) in each release. It can be used to build the LAMMPS plugin and GROMACS patch, as well as many third-party software packages, without building TensorFlow and DeePMD-kit on one’s own.
The library is built in Linux (GLIBC 2.17) with CUDA 11.8. It’s noted that this package does not contain CUDA Toolkit and cuDNN, so one needs to download them from the NVIDIA website.
1.3.1. Use Pre-compiled C Library to build the LAMMPS plugin and GROMACS patch
When one installs DeePMD-kit’s C++ interface, one can use the CMake argument
DEEPMD_C_ROOT to the path
cd $deepmd_source_dir/source mkdir build cd build cmake -DDEEPMD_C_ROOT=/path/to/libdeepmd_c -DCMAKE_INSTALL_PREFIX=$deepmd_root .. make -j8 make install
Then one can follow the manual Install LAMMPS and/or Install GROMACS.