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#!/bin/bash
#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" |