simplify compile code

HydrogenSulfate · Sep 29, 2024 · a83fb63 · a83fb63
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commit a83fb63
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diff --git a/doc/freeze/freeze.md b/doc/freeze/freeze.md
@@ -38,7 +38,7 @@ The output model is called `model_branch1.pth`, which is the specifically frozen
 :::{tab-item} Paddle {{ paddle_icon }}
 
 ```bash
-$ dp --pd freeze -o model.json
+$ dp --pd freeze -o model
 DEEPMD INFO    Paddle inference model has been exported to: model.json(.pdiparams)
 ```
 
@@ -48,7 +48,7 @@ In [multi-task mode](../train/multi-task-training-pt.md), you need to choose one
 to specify which model branch you want to freeze:
 
 ```bash
-$ dp --pd freeze -o model_branch1.json --head CHOSEN_BRANCH
+$ dp --pd freeze -o model_branch1 --head CHOSEN_BRANCH
 ```
 
 The output model is called `model_branch1.json`, which is the specifically frozen model with the `CHOSEN_BRANCH` head.
diff --git a/doc/install/install-from-source.md b/doc/install/install-from-source.md
@@ -145,7 +145,7 @@ One should remember to activate the virtual environment every time he/she uses D
 
 Check the compiler version on your machine
 
-```
+```bash
 gcc --version
 ```
 
@@ -422,10 +422,10 @@ cmake -DENABLE_PYTORCH=TRUE -DUSE_PT_PYTHON_LIBS=TRUE -DCMAKE_INSTALL_PREFIX=$de
 
 :::{tab-item} Paddle {{ paddle_icon }}
 
-I assume you have installed the Paddle (either Python or C++ interface) to `$paddle_root`, then execute CMake
+I assume you have compiled the Paddle inference library(C++ interface) to `$PADDLE_INFERENCE_DIR`, then execute CMake
 
 ```bash
-cmake -DENABLE_PYTORCH=TRUE -DCMAKE_PREFIX_PATH=$paddle_root -DCMAKE_INSTALL_PREFIX=$deepmd_root ..
+cmake -DENABLE_PADDLE=ON -DCMAKE_PREFIX_PATH=$PADDLE_INFERENCE_DIR -DPADDLE_INFERENCE_DIR=$PADDLE_INFERENCE_DIR -DCMAKE_INSTALL_PREFIX=$deepmd_root ..
 ```
 
 :::

diff --git a/source/CMakeLists.txt b/source/CMakeLists.txt
@@ -51,7 +51,9 @@ if(ENABLE_PADDLE)
   link_directories("${PADDLE_LIB_THIRD_PARTY_PATH}gflags/lib")
   link_directories("${PADDLE_LIB_THIRD_PARTY_PATH}xxhash/lib")
   link_directories("${PADDLE_INFERENCE_DIR}/paddle/lib")
+  # if (USE_ROCM_TOOLKIT)
   add_definitions(-D_GLIBCXX_USE_CXX11_ABI=1)
+  # endif()
 endif(ENABLE_PADDLE)
 
 if(BUILD_TESTING)

diff --git a/source/install/build_cc_pd.sh b/source/install/build_cc_pd.sh
@@ -22,70 +22,33 @@ export LAMMPS_DIR="/workspace/hesensen/deepmd_backend/deepmd_paddle_new/source/b
 export LAMMPS_SOURCE_ROOT="/workspace/hesensen/deepmd_backend/deepmd_paddle_new/source/build_lammps/lammps-stable_29Aug2024/"
 
 # 设置推理时的 GPU 卡号
-export CUDA_VISIBLE_DEVICES=3
-# export FLAGS_benchmark=1
-# export GLOG_v=6
+export CUDA_VISIBLE_DEVICES=1
 
-# PADDLE_DIR 设置为第二步 clone下来的 Paddle 目录
-export PADDLE_DIR="/workspace/hesensen/PaddleScience_enn_debug/Paddle/"
-
-# DEEPMD_DIR 设置为本项目的根目录
-export DEEPMD_DIR="/workspace/hesensen/deepmd_backend/deepmd_paddle_new/"
+# deepmd_root 设置为本项目的根目录
+export deepmd_root="/workspace/hesensen/deepmd_backend/deepmd_paddle_new/"
 
 # PADDLE_INFERENCE_DIR 设置为第二步编译得到的 Paddle 推理库目录
 export PADDLE_INFERENCE_DIR="/workspace/hesensen/PaddleScience_enn_debug/Paddle/build/paddle_inference_install_dir/"
 
-# TENSORFLOW_DIR 设置为 tensorflow 的安装目录，可用 pip show tensorflow 确定
-# export TENSORFLOW_DIR="/path/to/tensorflow"
-
-export LD_LIBRARY_PATH=${PADDLE_DIR}/paddle/fluid/pybind/:$LD_LIBRARY_PATH
-export LD_LIBRARY_PATH=${DEEPMD_DIR}/deepmd/op:$LD_LIBRARY_PATH
+export LD_LIBRARY_PATH=${deepmd_root}/deepmd/op:$LD_LIBRARY_PATH
 export LD_LIBRARY_PATH=${PADDLE_INFERENCE_DIR}/paddle/lib:$LD_LIBRARY_PATH
 export LD_LIBRARY_PATH=${PADDLE_INFERENCE_DIR}/third_party/install/mkldnn/lib:$LD_LIBRARY_PATH
 export LD_LIBRARY_PATH=${PADDLE_INFERENCE_DIR}/third_party/install/mklml/lib:$LD_LIBRARY_PATH
-export LD_LIBRARY_PATH=${DEEPMD_DIR}/source/build:$LD_LIBRARY_PATH
-export LIBRARY_PATH=${DEEPMD_DIR}/deepmd/op:$LIBRARY_PATH
-# export FLAGS_check_nan_inf=1
-# cd ${DEEPMD_DIR}/source
-# rm -rf build # 若改动CMakeLists.txt，则需要打开该注释
-# mkdir build
-# cd -
-
-# DEEPMD_INSTALL_DIR 设置为 deepmd-lammps 的目标安装目录，可自行设置任意路径
-# export DEEPMD_INSTALL_DIR="path/to/deepmd_root"
-
-# 开始编译
-# cmake -DCMAKE_INSTALL_PREFIX=${DEEPMD_INSTALL_DIR} \
-#     -DUSE_CUDA_TOOLKIT=TRUE \
-#     -DTENSORFLOW_ROOT=${TENSORFLOW_DIR} \
-#     -DPADDLE_LIB=${PADDLE_INFERENCE_DIR} \
-#     -DFLOAT_PREC=low ..
-# make -j4 && make install
-# make lammps
-
-# cd ${LAMMPS_DIR}/src/
-# \cp -r ${DEEPMD_DIR}/source/build/USER-DEEPMD .
-# make yes-kspace
-# make yes-extra-fix
-# make yes-user-deepmd
-# make serial -j
-# export PATH=${LAMMPS_DIR}/src:$PATH
-
-# cd ${DEEPMD_DIR}/examples/water/lmp
+export LD_LIBRARY_PATH=${deepmd_root}/source/build:$LD_LIBRARY_PATH
 
-# lmp_serial -in in.lammps
+cd ${deepmd_root}/source
+rm -rf build # 若改动CMakeLists.txt，则需要打开该注释
+mkdir build
+cd -
 
 BUILD_TMP_DIR=${SCRIPT_PATH}/../build
 mkdir -p ${BUILD_TMP_DIR}
 cd ${BUILD_TMP_DIR}
-cmake -D ENABLE_TENSORFLOW=OFF \
-	-D ENABLE_PYTORCH=OFF \
-	-D ENABLE_PADDLE=ON \
-	-D PADDLE_LIB=${PADDLE_INFERENCE_DIR} \
+cmake -D ENABLE_PADDLE=ON \
+	-D PADDLE_INFERENCE_DIR=${PADDLE_INFERENCE_DIR} \
 	-D CMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} \
 	-D USE_TF_PYTHON_LIBS=TRUE \
 	-D LAMMPS_SOURCE_ROOT=${LAMMPS_SOURCE_ROOT} \
-	-D ENABLE_IPI=OFF \
 	${CUDA_ARGS} \
 	-D LAMMPS_VERSION=stable_29Aug2024 \
 	..
@@ -95,23 +58,23 @@ cmake --install .
 #------------------
 echo "Congratulations! DeePMD-kit has been installed at ${INSTALL_PREFIX}"
 
-cd ${DEEPMD_DIR}/source
+cd ${deepmd_root}/source
 cd build
 make lammps
 cd ${LAMMPS_DIR}/src/
-\cp -r ${DEEPMD_DIR}/source/build/USER-DEEPMD .
+\cp -r ${deepmd_root}/source/build/USER-DEEPMD .
 make no-kspace
 make yes-kspace
 make no-extra-fix
 make yes-extra-fix
 make no-user-deepmd
 make yes-user-deepmd
 # make serial -j
-make mpi -j 20
+make mpi -j 10
 export PATH=${LAMMPS_DIR}/src:$PATH
 
-cd ${DEEPMD_DIR}/examples/water/lmp
+cd ${deepmd_root}/examples/water/lmp
 
 echo "START INFERENCE..."
 # lmp_serial -in paddle_in.lammps 2>&1 | tee paddle_infer.log
-mpirun -np 1 lmp_mpi -in paddle_in.lammps 2>&1 | tee paddle_infer.log
+mpirun -np 2 lmp_mpi -in paddle_in.lammps 2>&1 | tee paddle_infer.log