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| #!/bin/bash | |
| set -e | |
| # create conda environment | |
| module load miniconda | |
| module load cuda/12.4 | |
| module load gcc/14.2 | |
| export CONDA_OVERRIDE_CUDA=12.6 # this is essential for deepmd-kit | |
| [ -f ./common/conda.done ] || { | |
| conda create -y -p ./common python=3.12.12 \ | |
| netcdf4 plumed deepmd-kit \ | |
| -c conda-forge --override-channels | |
| touch ./common/conda.done | |
| } | |
| source activate ./common | |
| [ -d 4.6 ] || { | |
| wget https://github.com/brucefan1983/GPUMD/archive/refs/tags/v4.6.tar.gz | |
| tar -xvf GPUMD-4.6.tar.gz | |
| mv GPUMD-4.6 4.6 | |
| } | |
| # You may need to edit ./4.6/src/makefile to change gpu arch and deepmd support | |
| pushd ./4.6/src | |
| [ -f compile.done ] || { | |
| export C_INCLUDE_PATH=$CONDA_PREFIX/include:$C_INCLUDE_PATH | |
| export CXX_INCLUDE_PATH=$CONDA_PREFIX/include:$CXX_INCLUDE_PATH | |
| export CPATH=$CONDA_PREFIX/include:$CPATH | |
| export LIBRARY_PATH=$CONDA_PREFIX/lib:$LIBRARY_PATH | |
| export LD_LIBRARY_PATH=$CONDA_PREFIX/lib:$LD_LIBRARY_PATH | |
| export PATH=$CUDA_HOME/bin:$PATH | |
| which nvcc | |
| make gpumd -j 4 | |
| touch compile.done | |
| } | |
| popd | |
| cat << 'EOF' > ./4.6/activate | |
| #!/bin/bash | |
| SCRIPT_DIR=$(dirname "${BASH_SOURCE[0]}") | |
| module load miniconda cuda/12.4 gcc/14.2 | |
| source activate $SCRIPT_DIR/../common | |
| export LD_LIBRARY_PATH=$CONDA_PREFIX/lib:$LD_LIBRARY_PATH | |
| export PATH=$SCRIPT_DIR/src:$PATH | |
| EOF |
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