Please follow our github webpage to download the latest released version and development version.
Or get the DeePMD-kit source code by git clone
cd /some/workspace
git clone --recursive https://github.com/deepmodeling/deepmd-kit.git deepmd-kit
The --recursive
option clones all submodules needed by DeePMD-kit.
For convenience, you may want to record the location of source to a variable, saying deepmd_source_dir
by
cd deepmd-kit
deepmd_source_dir=`pwd`
First, check the python version on your machine
python --version
We follow the virtual environment approach to install TensorFlow's Python interface. The full instruction can be found on the official TensorFlow website. Now we assume that the Python interface will be installed to virtual environment directory $tensorflow_venv
virtualenv -p python3 $tensorflow_venv
source $tensorflow_venv/bin/activate
pip install --upgrade pip
pip install --upgrade tensorflow
It is important that everytime a new shell is started and one wants to use DeePMD-kit
, the virtual environment should be activated by
source $tensorflow_venv/bin/activate
if one wants to skip out of the virtual environment, he/she can do
deactivate
If one has multiple python interpreters named like python3.x, it can be specified by, for example
virtualenv -p python3.7 $tensorflow_venv
If one does not need the GPU support of deepmd-kit and is concerned about package size, the CPU-only version of TensorFlow should be installed by
pip install --upgrade tensorflow-cpu
To verify the installation, run
python -c "import tensorflow as tf;print(tf.reduce_sum(tf.random.normal([1000, 1000])))"
One should remember to activate the virtual environment every time he/she uses deepmd-kit.
Execute
cd $deepmd_source_dir
pip install .
One may set the following environment variables before executing pip
:
Environment variables | Allowed value | Default value | Usage |
---|---|---|---|
DP_VARIANT | cpu , cuda , rocm |
cpu |
Build CPU variant or GPU variant with CUDA or ROCM support. |
CUDA_TOOLKIT_ROOT_DIR | Path | Detected automatically | The path to the CUDA toolkit directory. |
ROCM_ROOT | Path | Detected automatically | The path to the ROCM toolkit directory. |
To test the installation, one should firstly jump out of the source directory
cd /some/other/workspace
then execute
dp -h
It will print the help information like
usage: dp [-h] {train,freeze,test} ...
DeePMD-kit: A deep learning package for many-body potential energy
representation and molecular dynamics
optional arguments:
-h, --help show this help message and exit
Valid subcommands:
{train,freeze,test}
train train a model
freeze freeze the model
test test the model
Horovod and mpi4py is used for parallel training. For better performance on GPU, please follow tuning steps in Horovod on GPU.
# With GPU, prefer NCCL as a communicator.
HOROVOD_WITHOUT_GLOO=1 HOROVOD_WITH_TENSORFLOW=1 HOROVOD_GPU_OPERATIONS=NCCL HOROVOD_NCCL_HOME=/path/to/nccl pip install horovod mpi4py
If your work in CPU environment, please prepare runtime as below:
# By default, MPI is used as communicator.
HOROVOD_WITHOUT_GLOO=1 HOROVOD_WITH_TENSORFLOW=1 pip install horovod mpi4py
To ensure Horovod has been built with proper framework support enabled, one can invoke the horovodrun --check-build
command, e.g.,
$ horovodrun --check-build
Horovod v0.22.1:
Available Frameworks:
[X] TensorFlow
[X] PyTorch
[ ] MXNet
Available Controllers:
[X] MPI
[X] Gloo
Available Tensor Operations:
[X] NCCL
[ ] DDL
[ ] CCL
[X] MPI
[X] Gloo
From version 2.0.1, Horovod and mpi4py with MPICH support is shipped with the installer.
If you don't install horovod, DeePMD-kit will fall back to serial mode.
If one does not need to use DeePMD-kit with Lammps or I-Pi, then the python interface installed in the previous section does everything and he/she can safely skip this section.
Check the compiler version on your machine
gcc --version
The C++ interface of DeePMD-kit was tested with compiler gcc >= 4.8. It is noticed that the I-Pi support is only compiled with gcc >= 4.8.
First the C++ interface of Tensorflow should be installed. It is noted that the version of Tensorflow should be consistent with the python interface. You may follow the instruction to install the corresponding C++ interface.
Now go to the source code directory of DeePMD-kit and make a build place.
cd $deepmd_source_dir/source
mkdir build
cd build
I assume you want to install DeePMD-kit into path $deepmd_root
, then execute cmake
cmake -DTENSORFLOW_ROOT=$tensorflow_root -DCMAKE_INSTALL_PREFIX=$deepmd_root ..
where the variable tensorflow_root
stores the location where the TensorFlow's C++ interface is installed.
One may add the following arguments to cmake
:
CMake Aurgements | Allowed value | Default value | Usage |
---|---|---|---|
-DTENSORFLOW_ROOT=<value> | Path | - | The Path to TensorFlow's C++ interface. |
-DCMAKE_INSTALL_PREFIX=<value> | Path | - | The Path where DeePMD-kit will be installed. |
-DUSE_CUDA_TOOLKIT=<value> | TRUE or FALSE |
FALSE |
If TRUE , Build GPU support with CUDA toolkit. |
-DCUDA_TOOLKIT_ROOT_DIR=<value> | Path | Detected automatically | The path to the CUDA toolkit directory. |
-DUSE_ROCM_TOOLKIT=<value> | TRUE or FALSE |
FALSE |
If TRUE , Build GPU support with ROCM toolkit. |
-DROCM_ROOT=<value> | Path | Detected automatically | The path to the ROCM toolkit directory. |
-DLAMMPS_VERSION_NUMBER=<value> | Number | 20210929 |
Only neccessary for LAMMPS built-in mode. The version number of LAMMPS (yyyymmdd). |
-DLAMMPS_SOURCE_ROOT=<value> | Path | - | Only neccessary for LAMMPS plugin mode. The path to the LAMMPS source code (later than 8Apr2021). If not assigned, the plugin mode will not be enabled. |
If the cmake has been executed successfully, then run the following make commands to build the package:
make -j4
make install
The option -j4
means using 4 processes in parallel. You may want to use a different number according to your hardware.
If everything works fine, you will have the following executable and libraries installed in $deepmd_root/bin
and $deepmd_root/lib
$ ls $deepmd_root/bin
dp_ipi dp_ipi_low
$ ls $deepmd_root/lib
libdeepmd_cc_low.so libdeepmd_ipi_low.so libdeepmd_lmp_low.so libdeepmd_low.so libdeepmd_op_cuda.so libdeepmd_op.so
libdeepmd_cc.so libdeepmd_ipi.so libdeepmd_lmp.so libdeepmd_op_cuda_low.so libdeepmd_op_low.so libdeepmd.so