LAMMPS pair style for NEQUIP

This pair style allows you to use NEQUIP models in LAMMPS simulations.

Note: MPI is not supported due to the message-passing nature of the network.

Usage in LAMMPS

pair_style	nequip
pair_coeff	* * deployed.pth

where deployed.pth is the filename of your trained model.

Building LAMMPS with this pair style

Download LAMMPS

git clone git@github.com:lammps/lammps

or your preferred method.

Download this repository

git clone git@github.com:mir-group/pair_nequip

Patch LAMMPS

First copy the source files of the pair style:

cp /path/to/pair_nequip/pair_nequip.* /path/to/lammps/src/

Then make the following modifications to lammps/cmake/CMakeLists.txt:

Change set(CMAKE_CXX_STANDARD 11) to set(CMAKE_CXX_STANDARD 14)
Append the following lines:

find_package(Torch REQUIRED)
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${TORCH_CXX_FLAGS}")
target_link_libraries(lammps PUBLIC "${TORCH_LIBRARIES}")

Configure LAMMPS

If you have PyTorch installed:

cd lammps
mkdir build
cd build
cmake ../cmake -DCMAKE_PREFIX_PATH=`python -c 'import torch;print(torch.utils.cmake_prefix_path)'`

If you don't have PyTorch installed, you need to download LibTorch from the PyTorch download page. Unzip the downloaded file, then configure LAMMPS:

cd lammps
mkdir build
cd build
cmake ../cmake -DCMAKE_PREFIX_PATH=/path/to/libtorch

CMake will look for MKL and, optionally, CUDA and cuDNN. Pay attention to warnings and error messages.

Build LAMMPS

make -j$(nproc)

This gives lammps/build/lmp, which can be run as usual with /path/to/lmp -in in.script. If you specify -DCMAKE_INSTALL_PREFIX=/somewhere/in/$PATH (the default is $HOME/.local), you can do make install and just run lmp -in in.script.

simonbatzner / pair_nequip