deepmd安装使用

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机器学习势能

openleap-15.6 安装

app

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sudo zypper install -y \
  gcc15 gcc15-c++ gcc15-fortran \
  make git wget curl tar gzip xz patch \
  openmpi openmpi-devel \
  fftw3 fftw3-devel \
  python3 python3-devel python3-pip \
  libgomp1


qe

https://gitlab.com/QEF/q-e

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module purge
module load gnu-openmpi/4.1.6

export OMPI_CC=/usr/bin/gcc-15
export OMPI_CXX=/usr/bin/g++-15
export OMPI_FC=/usr/bin/gfortran-15


export PATH_INSTALL=${HOME}/code/apps
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wget https://gitlab.com/QEF/q-e/-/archive/qe-7.5/q-e-qe-7.5.zip?ref_type=tags
unzip q-e-qe-7.5.zip

cd q-e-qe-7.5

mkdir build

cd build


cmake .. \
    -DCMAKE_Fortran_COMPILER=mpif90 \
    -DCMAKE_C_COMPILER=mpicc \
    -DCMAKE_INSTALL_PREFIX=${PATH_INSTALL}/qe/7.5

make -j
make install

tensorflow版本

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mkdir -p ${PATH_INSTALL}/venvs/

python3.12 -m venv ${PATH_INSTALL}/venvs/deepmd-tf-3.1.3-py312

source ${PATH_INSTALL}/venvs/deepmd-tf-3.1.3-py312/bin/activate

# 2.21.0
pip install --upgrade tensorflow

python -c "import tensorflow as tf;print(tf.reduce_sum(tf.random.normal([1000, 1000])))"

deactivate

LAMMPS

https://github.com/lammps/lammps

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module purge
module load gnu-openmpi/4.1.6
export OMPI_CC=/usr/bin/gcc-15
export OMPI_CXX=/usr/bin/g++-15
export OMPI_FC=/usr/bin/gfortran-15

export PATH_INSTALL=${HOME}/code/apps

export LMP_PREFIX=${PATH_INSTALL}/lammps/2025.07.22.3
export TF_VENV=${PATH_INSTALL}/venvs/deepmd-tf-3.1.3-py312

source ${TF_VENV}/bin/activate


rm -rf build
mkdir build && cd build

cmake ../cmake \
  -D CMAKE_C_COMPILER=mpicc \
  -D CMAKE_CXX_COMPILER=mpicxx \
  -D CMAKE_Fortran_COMPILER=mpifort \
  -D Python_EXECUTABLE="${TF_VENV}/bin/python" \
  -D CMAKE_BUILD_TYPE=Release \
  -D LAMMPS_INSTALL_RPATH=ON \
  -D BUILD_SHARED_LIBS=YES \
  -D PKG_PLUGIN=ON \
  -D PKG_KSPACE=ON \
  -D PKG_MANYBODY=ON \
  -D PKG_MOLECULE=ON \
  -D PKG_PHONON=ON \
  -D PKG_PYTHON=ON \
  -D CMAKE_INSTALL_PREFIX="${LMP_PREFIX}"

make -j
make install

# phana
cd ../tools/phonon/
cmake -S . \
  -D CMAKE_C_COMPILER=mpicc \
  -D CMAKE_CXX_COMPILER=mpicxx \
    -B build

cmake --build build

cp build/phana ${LMP_PREFIX}/bin

# python
cd ../../python/

# pip install -U pip setuptools wheel build
python -m build
cp -r dist/ ${LMP_PREFIX}
pip install dist/lammps-2025.7.22-py3-none-any.whl

deepmd

https://github.com/deepmodeling/deepmd-kit

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https://github.com/deepmodeling/deepmd-kit/archive/refs/tags/v3.1.3.zip
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module purge
module load gnu-openmpi/4.1.6
export OMPI_CC=/usr/bin/gcc-15
export OMPI_CXX=/usr/bin/g++-15
export OMPI_FC=/usr/bin/gfortran-15

export PATH_INSTALL=${HOME}/code/apps

export LAMMPS_SRC=${PATH_INSTALL}/data/lammps-stable_22Jul2025_update3 
export TF_VENV=${PATH_INSTALL}/venvs/deepmd-tf-3.1.3-py312

export DPMD_TF_PREFIX=${PATH_INSTALL}/deepmd/3.1.3-tf-cpu-gcc15-openmpi4.1.6-py312

source ${TF_VENV}/bin/activate


cd source
mkdir -p build-plugin
cd build-plugin

cmake .. \
  -DCMAKE_BUILD_TYPE=Release \
  -D CMAKE_C_COMPILER=mpicc \
  -D CMAKE_CXX_COMPILER=mpicxx \
  -DENABLE_TENSORFLOW=ON \
  -DENABLE_PYTORCH=OFF \
  -DUSE_TF_PYTHON_LIBS=TRUE \
  -DLAMMPS_SOURCE_ROOT="$LAMMPS_SRC" \
  -DCMAKE_INSTALL_PREFIX="$DPMD_TF_PREFIX"

make -j
make install

cd ../../
pip install .

加载配置

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mkdir -p $PATH_INSTALL/modulefiles/{pyenv,qe,lammps,deepmd,toolchain}

cd $PATH_INSTALL/modulefiles

gcc15-openmpi4.1.6

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vim toolchain/gcc15-openmpi4.1.6
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#%Module1.0
module load gnu-openmpi/4.1.6
setenv OMPI_CC /usr/bin/gcc-15
setenv OMPI_CXX /usr/bin/g++-15
setenv OMPI_FC /usr/bin/gfortran-15

qe

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vim ~/code/apps/modulefiles/qe/7.5
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#%Module1.0
module load toolchain/gcc15-openmpi4.1.6

set root $::env(HOME)/code/apps/qe/7.5
prepend-path PATH $root/bin

python

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vim ~/code/apps/modulefiles/pyenv/deepmd-tf-3.1.3-py312
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#%Module1.0
set venv $::env(HOME)/code/apps/venvs/deepmd-tf-3.1.3-py312

unsetenv PYTHONHOME
setenv VIRTUAL_ENV $venv
prepend-path PATH $venv/bin

lammps

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vim ~/code/apps/modulefiles/lammps/2025.07.22.3
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#%Module1.0
module load toolchain/gcc15-openmpi4.1.6
module load pyenv/deepmd-tf-3.1.3-py312

set root $::env(HOME)/code/apps/lammps/2025.07.22.3

prepend-path PATH $root/bin
prepend-path LD_LIBRARY_PATH $root/lib

deepmd

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vim ~/code/apps/modulefiles/deepmd/3.1.3-tf-cpu-gcc15-openmpi4.1.6-py312
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#%Module1.0
module load toolchain/gcc15-openmpi4.1.6
module load pyenv/deepmd-tf-3.1.3-py312

set root $::env(HOME)/code/apps/deepmd/3.1.3-tf-cpu-gcc15-openmpi4.1.6-py312

prepend-path PATH $root/bin
prepend-path LD_LIBRARY_PATH $root/lib
setenv LAMMPS_PLUGIN_PATH $root/lib/deepmd_lmp

测试

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module use $PATH_INSTALL/modulefiles

module load qe/7.5
module load deepmd/3.1.3-tf-cpu-gcc15-openmpi4.1.6-py312
module load lammps/2025.07.22.3

which pw.x
which lmp
which python
echo $LAMMPS_PLUGIN_PATH
python -c "import tensorflow as tf; print(tf.__version__)"

做QE

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module purge
module use $HOME/code/apps/modulefiles
module load qe/7.5

做LAMMPS+DeepMD

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module purge
module use $HOME/code/apps/modulefiles
module load deepmd/3.1.3-tf-cpu-gcc15-openmpi4.1.6-py312
module load lammps/2025.07.22.3

本文作者：yuhldr
本文地址： https://yuhldr.github.io/posts/undefined.html
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