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lammps-user-pace

Installation:

You could get the supported version of LAMMPS from GitHub repository

Build with make

Follow LAMMPS installation instructions

  1. Go to lammps/src folder
  2. Compile the ML-PACE library by running make lib-pace args="-b"
  3. Include ML-PACE in the compilation by running make yes-ml-pace
  4. Compile lammps as usual, i.e. make serial or make mpi.

Build with cmake

  1. Create build directory and go there with
cd lammps
mkdir build
cd build
  1. Configure the lammps build with
cmake -DCMAKE_BUILD_TYPE=Release -DPKG_ML-PACE=ON ../cmake

or

cmake -DCMAKE_BUILD_TYPE=Release -D BUILD_MPI=ON -DPKG_ML-PACE=ON ../cmake

For more information see here.

  1. Build LAMMPS using cmake --build . or make