diff --git a/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config b/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config new file mode 100644 index 0000000000000000000000000000000000000000..de43a144e76d4bf5bd7a26ca57c9a1675cf5cbda --- /dev/null +++ b/templates/deepmd-kit/2.2.10/deepmdkit.arm.cpu.kgcc.hmpi.config @@ -0,0 +1,64 @@ +[SERVER] +11.11.11.11 + +[DOWNLOAD] + +[DEPENDENCY] +set -e +set -x + +yum install -y cmake +module purge +./jarvis -install package/anaconda3/2024.10 any +module use ./software/modulefiles +source ${JARVIS_ROOT}/software/utils/anaconda3/2024.10/etc/profile.d/conda.sh +./jarvis -install hpckit/2024.12.30 any +module use ./software/utils/hpckit/2024.12.30/HPCKit/24.12.30/modulefiles +module add gcc/compiler12.3.1/gccmodule gcc/hmpi2.4.3/hmpi +export CC=`which gcc` +export CXX=`which g++` +export FC=`which gfortran` +mkdir -p deepmdkit_install +git clone -b v2.2.10 https://github.com/deepmodeling/deepmd-kit #使用wget获取的v2.2.10.tar.gz文件缺少.git文件,安装的时候报错,只能使用git clone获取软件文件 + +[ENV] +module purge +module use ./software/modulefiles +source ${JARVIS_ROOT}/software/utils/anaconda3/2024.10/etc/profile.d/conda.sh +module use ./software/utils/hpckit/2024.12.30/HPCKit/24.12.30/modulefiles +module add gcc/compiler12.3.1/gccmodule gcc/hmpi2.4.3/hmpi +export CC=`which gcc` +export CXX=`which g++` +export FC=`which gfortran` + +[APP] +app_name = deepmd-kit +build_dir = ${JARVIS_ROOT}/deepmd-kit +binary_dir = ${JARVIS_ROOT}/software/utils/anaconda3/2024.10/envs/deepmd-kit-tensorflow/bin/ +case_dir = ${JARVIS_ROOT}/deepmd-kit/examples/water/se_e2_a/ + +[BUILD] +conda create -n deepmd-kit-tensorflow python=3.9 -y +conda activate deepmd-kit-tensorflow +conda install tensorflow -y +pip install . +cd source +mkdir build +cd build +cmake -DTENSORFLOW_ROOT=${JARVIS_ROOT}/software/utils/anaconda3/2024.10/envs/deepmd-kit-tensorflow/lib/python3.9/site-packages/tensorflow -DCMAKE_INSTALL_PREFIX=${JARVIS_ROOT}/deepmdkit_install .. +make -j +make install + +[CLEAN] +make clean +conda clean --all --yes + +[RUN] +run = time +binary = dp train input.json +nodes = 1 + +[PERF] +perf= +nsys= +ncu=--target-processes all