## 安装环境并启动

```shell
micromamaba activate rapids-25.02
micromamba install -c rdkit -c mordred-descriptor mordred
nohup python3 -u RFE_cuml_permutation_mordred.py > RFE_cuml_permutation_mordred.log 2>&1 &
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
```

## macmini cluster

```shell
rsync -avz --progress -e 'ssh -p 65000' /root/project/qsar lingyuzeng@workspace.jmsu.top:/Volumes/long990max/project
cd qsar/1d-qsar/cuda/mordred
```

## hn 运行

```shell
cd /share/home/lyzeng24/project/qsar/1d-qsar/cuda/mordred
module load mamba
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
mamba activate qsar1
module load arm/openmpi/5.0.5
export MPICC=$(which mpicc) # /opt/homebrew/bin/mpicc
export MPICC=/usr/local/mpi/bin/mpicc
python -m pip install mpi4py --no-binary=mpi4py
nohup python3 -u RFE_cpu_permutation_mordred.py > RFE_cpu_permutation_mordred.log 2>&1 &
```

mpirun 启动命令

```shell
module load mamba
mamba activate qsar1
module load arm/openmpi/5.0.5
cd /share/home/lyzeng24/project/qsar/1d-qsar/cuda/mordred
mpirun -np 64 python RFE_mpi_permutation_mordred.py
mpirun -np 8 --hostfile hostfile python optimized_RFE_mpi_mordred.py
```

hostfle 内容

```shell
node1
node2
node3
```