doc: add information abotu supported versions of dependencies (#1683)

close #1670
deepmodeling · May 6, 2022 · e9b27a7 · e9b27a7
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diff --git a/doc/install/install-from-source.md b/doc/install/install-from-source.md
@@ -22,7 +22,7 @@ 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](https://www.tensorflow.org/install/pip). Now we assume that the Python interface will be installed to virtual environment directory `$tensorflow_venv`
+We follow the virtual environment approach to install TensorFlow's Python interface. The full instruction can be found on the official [TensorFlow website](https://www.tensorflow.org/install/pip). TensorFlow 1.8 or later is supported. Now we assume that the Python interface will be installed to virtual environment directory `$tensorflow_venv`
 ```bash
 virtualenv -p python3 $tensorflow_venv
 source $tensorflow_venv/bin/activate
@@ -51,8 +51,18 @@ python -c "import tensorflow as tf;print(tf.reduce_sum(tf.random.normal([1000, 1
 ```
 One should remember to activate the virtual environment every time he/she uses deepmd-kit.
 
+One can also [build TensorFlow Python interface from source](https://www.tensorflow.org/install/source) for custom hardward optimization, such as CUDA, ROCM, or OneDNN support.
+
 ### Install the DeePMD-kit's python interface
 
+Check the compiler version on your machine
+
+```
+gcc --version
+```
+
+The compiler gcc 4.8 or later is supported in the DeePMD-kit. Note that TensorFlow may have specific requirement of the compiler version. It is recommended to use the same compiler version as TensorFlow, which can be printed by `python -c "import tensorflow;print(tensorflow.version.COMPILER_VERSION)"`.
+
 Execute
 ```bash
 cd $deepmd_source_dir
@@ -64,7 +74,7 @@ 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. |
+| CUDA_TOOLKIT_ROOT_DIR | Path                   | Detected automatically | The path to the CUDA toolkit directory. CUDA 7.0 or later is supported. NVCC is required. |
 | 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
@@ -140,13 +150,7 @@ If one does not need to use DeePMD-kit with Lammps or I-Pi, then the python inte
 
 ### Install the Tensorflow's C++ interface
 
-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.
+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. Note that TensorFlow may have specific requirement of the compiler version.
 
 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](install-tf.2.8.md) to install the corresponding C++ interface.
 
@@ -171,11 +175,11 @@ One may add the following arguments to `cmake`:
 | -DTENSORFLOW_ROOT=&lt;value&gt;  | Path              | -             | The Path to TensorFlow's C++ interface. |
 | -DCMAKE_INSTALL_PREFIX=&lt;value&gt; | Path          | -             | The Path where DeePMD-kit will be installed. |
 | -DUSE_CUDA_TOOLKIT=&lt;value&gt; | `TRUE` or `FALSE` | `FALSE`       | If `TRUE`, Build GPU support with CUDA toolkit. |
-| -DCUDA_TOOLKIT_ROOT_DIR=&lt;value&gt; | Path         | Detected automatically | The path to the CUDA toolkit directory. |
+| -DCUDA_TOOLKIT_ROOT_DIR=&lt;value&gt; | Path         | Detected automatically | The path to the CUDA toolkit directory. CUDA 7.0 or later is supported. NVCC is required. |
 | -DUSE_ROCM_TOOLKIT=&lt;value&gt; | `TRUE` or `FALSE` | `FALSE`       | If `TRUE`, Build GPU support with ROCM toolkit. |
 | -DROCM_ROOT=&lt;value&gt; | Path         | Detected automatically | The path to the ROCM toolkit directory. |
-| -DLAMMPS_VERSION_NUMBER=&lt;value&gt; | Number         | `20210929` | Only neccessary for LAMMPS built-in mode. The version number of LAMMPS (yyyymmdd). |
-| -DLAMMPS_SOURCE_ROOT=&lt;value&gt; | 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. |
+| -DLAMMPS_VERSION_NUMBER=&lt;value&gt; | Number         | `20210929` | Only neccessary for LAMMPS built-in mode. The version number of LAMMPS (yyyymmdd). LAMMPS 29Oct2020 (20201029) or later is supported. |
+| -DLAMMPS_SOURCE_ROOT=&lt;value&gt; | Path         | - | Only neccessary for LAMMPS plugin mode. The path to the [LAMMPS source code](install-lammps.md). LAMMPS 8Apr2021 or later is supported. 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:  
 ```bash

diff --git a/doc/install/install-gromacs.md b/doc/install/install-gromacs.md
@@ -1,4 +1,7 @@
 # Install GROMACS with DeepMD
+
+Before following this section, [DeePMD-kit C++ interface](install-from-source.md) should have be installed.
+
 ## Patch source code of GROMACS 
 Download source code of a supported gromacs version (2020.2) from https://manual.gromacs.org/2020.2/download.html. Run the following command:
 ```bash

diff --git a/doc/install/install-lammps.md b/doc/install/install-lammps.md
@@ -3,13 +3,15 @@
 There are two ways to install LAMMPS: the built-in mode and the plugin mode. The built-in mode builds LAMMPS along with the DeePMD-kit and DeePMD-kit will be loaded automatically when running LAMMPS. The plugin mode builds LAMMPS and a plugin separately, so one needs to use `plugin load` command to load the DeePMD-kit's LAMMPS plugin library. 
 
 ## Install LAMMPS's DeePMD-kit module (built-in mode)
+Before following this section, [DeePMD-kit C++ interface](install-from-source.md) should have be installed.
+
 DeePMD-kit provides a module for running MD simulation with LAMMPS. Now make the DeePMD-kit module for LAMMPS.
 
 ```bash
 cd $deepmd_source_dir/source/build
 make lammps
 ```
-DeePMD-kit will generate a module called `USER-DEEPMD` in the `build` directory. If you need the low precision version, move `env_low.sh` to `env.sh` in the directory. Now download the LAMMPS code (`29Oct2020` or later), and uncompress it:
+DeePMD-kit will generate a module called `USER-DEEPMD` in the `build` directory. If you need the low precision version, move `env_low.sh` to `env.sh` in the directory. Now download the LAMMPS code, and uncompress it. The LAMMPS version should be the same as what is specified as the CMAKE argument `LAMMPS_VERSION_NUMBER`.
 ```bash
 cd /some/workspace
 wget https://github.com/lammps/lammps/archive/stable_29Sep2021_update3.tar.gz
@@ -19,11 +21,11 @@ The source code of LAMMPS is stored in directory `lammps-stable_29Sep2021_update
 ```bash
 cd lammps-stable_29Sep2021_update3/src/
 cp -r $deepmd_source_dir/source/build/USER-DEEPMD .
-```
-Now build LAMMPS
-```bash
 make yes-kspace
 make yes-user-deepmd
+```
+You can enable any other package you want. Now build LAMMPS
+```bash
 make mpi -j4
 ```
 
@@ -47,7 +49,7 @@ wget https://github.com/lammps/lammps/archive/stable_29Sep2021_update3.tar.gz
 tar xf stable_29Sep2021_update3.tar.gz
 ```
 
-The source code of LAMMPS is stored in directory `lammps-stable_29Sep2021_update3`. Now go into the LAMMPS directory and create a directory called `build`
+The source code of LAMMPS is stored in directory `lammps-stable_29Sep2021_update3`. The directory of the source code should be specified as the CMAKE argument `LAMMPS_SOURCE_ROOT` during installation of the DeePMD-kit C++ interface. Now go into the LAMMPS directory and create a directory called `build`
 
 ```bash
 mkdir -p lammps-stable_29Sep2021_update3/build/