| #SBATCH --job-name=n_2k # 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=16 # 每个任务使用的 CPU 核心数 | |
| #SBATCH --gpus-per-node=1 # GPU per node | |
| #SBATCH --mem=200G # 内存限制 | |
| #SBATCH --time=8:00:00 # 作业运行时间限制 | |
| #SBATCH --mail-type=BEGIN,END,FAIL | |
| #SBATCH --mail-user=uceckz0@ucl.ac.uk | |
| convert_to_seconds() { | |
| date -d "${1//_/ }" +%s | |
| } | |
| start_time=$(date +%Y-%m-%d_%H:%M:%S) | |
| echo "Train start time: $start_time" | |
| source $HOME/miniconda3/etc/profile.d/conda.sh | |
| conda activate nequip_env | |
| rm -rf ./results | |
| nequip-train train_config.yaml --warn-unused | |
| nequip-evaluate \ | |
| --train-dir ./results/adsorption/ \ | |
| --dataset-config ./test_config.yaml \ | |
| --metrics-config ./test_config.yaml | |
| end_time=$(date +%Y-%m-%d_%H:%M:%S) | |
| echo "Train end time: $end_time" | |
| start_seconds=$(convert_to_seconds "$start_time") | |
| end_seconds=$(convert_to_seconds "$end_time") | |
| time_difference=$((end_seconds - start_seconds)) | |
| duration_h=$((time_difference / 3600)) | |
| duration_m=$(((time_difference % 3600) / 60)) | |
| duration_s=$((time_difference % 60)) | |
| echo "Training duration: ${duration_h}h ${duration_m}m ${duration_s}s" |