sub_cpu.sh

#!/bin/bash

#SBATCH --job-name=clean            # 作业名称
#SBATCH --account=PAS2490		    # Project ID
#SBATCH --nodes=1                   # 节点数
#SBATCH --ntasks-per-node=1         # 每个节点的任务数
#SBATCH --cpus-per-task=32           # 每个任务使用的 CPU 核心数
#SBATCH --mem=100G                  # 内存限制
#SBATCH --time=24:00:00            # 作业运行时间限制
#SBATCH --mail-type=BEGIN,END,FAIL
#SBATCH --mail-user=uceckz0@ucl.ac.uk
# 运行命令或脚本 wget https://repo.anaconda.com/archive/Anaconda3-2023.07-2-Linux-x86_64.sh
start=$(date +%s)

source $HOME/miniconda3/etc/profile.d/conda.sh
conda activate matbench_env

PYTHON_SCRIPT="process_cif.py"

# Check if the Python script exists
if [ ! -f "$PYTHON_SCRIPT" ]; then
    echo "Python script not found: $PYTHON_SCRIPT"
    exit 1
fi

# Run the Python script using Python interpreter
python "$PYTHON_SCRIPT"

echo "Processing complete!"

conda deactivate


end=$(date +%s)
elapsed=$(( end - start ))
hours=$(( elapsed / 3600 ))
minutes=$(( (elapsed % 3600) / 60 ))
seconds=$(( elapsed % 60 ))
printf "Elapsed time: %02d:%02d:%02d\n" $hours $minutes $seconds