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#!/bin/bash
# this script is adapted from https://mace-docs.readthedocs.io/en/latest/guide/lammps.html
# to install LAMMPS on Perlmutter
# Clone the LAMMPS repository if it does not exist
if [ ! -d "lammps" ]; then
git clone --branch=mace --depth=1 https://github.com/ACEsuit/lammps
else
echo "LAMMPS directory already exists, skipping clone."
fi
# Download and extract libtorch if it has not been done
if [ ! -d "libtorch-gpu" ]; then
wget https://download.pytorch.org/libtorch/cu121/libtorch-shared-with-deps-2.2.0%2Bcu121.zip
unzip libtorch-shared-with-deps-2.2.0+cu121.zip
rm libtorch-shared-with-deps-2.2.0+cu121.zip
mv libtorch libtorch-gpu
else
echo "libtorch-gpu directory already exists, skipping download and extraction."
fi
# Load necessary modules
module load cmake
module load cudatoolkit
module load craype-accel-nvidia80
module load cray-fftw
module load PrgEnv-intel
module -t list
export MPICH_GPU_SUPPORT_ENABLED=1
# Build LAMMPS
cd lammps
rm -rf build
mkdir -p build
cd build
# NERSC Perlmutter recommanded flags https://docs.nersc.gov/applications/lammps/#building-lammps-from-source
# MACE flags https://mace-docs.readthedocs.io/en/latest/guide/lammps.html
cmake \
-D CMAKE_BUILD_TYPE=Release \
-D CMAKE_Fortran_COMPILER=ftn -D CMAKE_C_COMPILER=cc \
-D MPI_C_COMPILER=cc -D MPI_CXX_COMPILER=CC -D LAMMPS_EXCEPTIONS=ON \
-D BUILD_SHARED_LIBS=ON -D PKG_KOKKOS=yes -D Kokkos_ARCH_AMPERE80=ON -D Kokkos_ENABLE_CUDA=yes \
-D PKG_MANYBODY=ON -D PKG_MOLECULE=ON -D PKG_KSPACE=ON -D PKG_REPLICA=ON -D PKG_ASPHERE=ON \
-D PKG_RIGID=ON -D PKG_MPIIO=ON \
-D CMAKE_POSITION_INDEPENDENT_CODE=ON -D CMAKE_EXE_FLAGS="-dynamic" \
-D CMAKE_INSTALL_PREFIX=$(pwd) \
-D BUILD_MPI=ON \
-D CMAKE_PREFIX_PATH=$(pwd)/../../libtorch-gpu \
-D PKG_ML-MACE=ON \
-D CMAKE_CXX_STANDARD=17 \
-D CMAKE_CXX_STANDARD_REQUIRED=ON \
-D CMAKE_CXX_COMPILER=$(pwd)/../lib/kokkos/bin/nvcc_wrapper \
../cmake
make -j 16
make install
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