49 lines
1.4 KiB
Markdown
49 lines
1.4 KiB
Markdown
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## 安装环境并启动
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```shell
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micromamaba activate rapids-25.02
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micromamba install -c rdkit -c mordred-descriptor mordred
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nohup python3 -u RFE_cuml_permutation_mordred.py > RFE_cuml_permutation_mordred.log 2>&1 &
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rsync -avz --no-owner --no-group --progress -e 'ssh -p 18082' /root/project/qsar/1d-qsar lyzeng24@211.69.141.180:/share/home/lyzeng24/project/qsar
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```
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## macmini cluster
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```shell
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rsync -avz --progress -e 'ssh -p 65000' /root/project/qsar lingyuzeng@workspace.jmsu.top:/Volumes/long990max/project
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cd qsar/1d-qsar/cuda/mordred
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```
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## hn 运行
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```shell
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cd /share/home/lyzeng24/project/qsar/1d-qsar/cuda/mordred
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module load mamba
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micromamba create -n qsar -c conda-forge -c rdkit -c mordred-descriptor mordred rdkit ipython jupyter networkx numpy lightgbm seaborn matplotlib scikit-learn xgboost click 'mordred[full]' -y
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mamba activate qsar1
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module load arm/openmpi/5.0.5
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export MPICC=$(which mpicc) # /opt/homebrew/bin/mpicc
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export MPICC=/usr/local/mpi/bin/mpicc
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python -m pip install mpi4py --no-binary=mpi4py
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nohup python3 -u RFE_cpu_permutation_mordred.py > RFE_cpu_permutation_mordred.log 2>&1 &
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```
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mpirun 启动命令
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```shell
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module load mamba
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mamba activate qsar1
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module load arm/openmpi/5.0.5
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cd /share/home/lyzeng24/project/qsar/1d-qsar/cuda/mordred
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mpirun -np 64 python RFE_mpi_permutation_mordred.py
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mpirun -np 8 --hostfile hostfile python optimized_RFE_mpi_mordred.py
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```
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hostfle 内容
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```shell
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node1
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node2
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node3
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``` |