Build deepmd + lammps in a conda environment

build-deepmd-lammps-with-conda.md

Build DeepMD-kit + LAMMPS in a conda envrionment

Steps

Create conda environment

conda create -p 2.2.5/gpu python==3.10.13  tensorflow=2.10.*=gpu*

Note:

• Install tensorflow with conda instead of pip will have less trouble (for example, conda will install the right cudnn for you)
• By default the tensorflow insalled by conda not support gpu, you should use the right package filter.
• tensorflow 2.9 seems to have problem, use 2.10 or above.

Download source code

mkdir -p 2.2.5/gpu/app
cd 2.2.5/gpu/app
wget url_to_deepmd
wget url_to_lammps
unzip deepmd.zip
tar -xf lammps.tgz

Note:

• Create an app dir in conda environment to manage apps.

Setup build environment

export _conda_root=/public/groups/ai4ec/libs/conda/dpff/2.2.5/gpu
export app_root=$_conda_root/app
export deepmd_source_dir=$app_root/dpff-v2.2.5-v1.2.1
export tensorflow_root=$deepmd_source_dir/_skbuild/tensorflow_root
export deepmd_root=$deepmd_source_dir/_skbuild/deepmd_root
export LAMMPS_PLUGIN_PATH=$deepmd_root/lib/deepmd_lmp
export LAMMPS_SOURCE_ROOT=$app_root/lammps-stable_23Jun2022_update3

module load cmake/3.21
module load cuda/11.6
module load gcc/9.3  # same of tensorflow

mkdir -p $tensorflow_root
mkdir -p $deepmd_root
mkdir -p $LAMMPS_PLUGIN_PATH

export CC=`which gcc`
export CXX=`which g++`
export FC=`which gfortran`

export LD_LIBRARY_PATH=$_conda_root/lib:$_conda_root/lib/python3.10/site-packages/tensorflow:$deepmd_root/lib:$LD_LIBRARY_PATH
export PATH=$_conda_root/bin:$LAMMPS_SOURCE_ROOT/src:$PATH

Note

• The script above will setup neccessary environment veriable to build deepmd.
• Add conda lib and tensorflow to LD_LIBRARY_PATH or else C++ build will failed.
• You can put the about script in $conda_root/etc/conda/activate.d/build.sh, so that whenever you run source activate those environment will be set automatically.

Install deepmd

module load intel/2021.1
module load anaconda/2022.5
source activate 2.2.5/gpu
cd path_to_deepmd_source_code
export DP_VARIANT=cuda
pip install .

Install deepmd C++ libs

# in deepmd source dir
mkdir source/build
cd source/build
cmake -DLAMMPS_SOURCE_ROOT=$LAMMPS_SOURCE_ROOT -DUSE_TF_PYTHON_LIBS=TRUE -DUSE_CUDA_TOOLKIT=TRUE -DCMAKE_INSTALL_PREFIX=$deepmd_root ..
make -j 20 
make install
make lammps
cp USER-DEEPMD $LAMMPS_SOURCE_ROOT/src/

Build LAMMPS

cd $LAMMPS_SOURCE_ROOT/src/
make yes-extra-dump
make yes-extra-fix
make yes-user-deepmd
make yes-kspace
make yes-molecule

make -j 32 intel_cpu_intelmpi