| convert_to_seconds() { | |
| date -d "${1//_/ }" +%s | |
| } | |
| start_time=$(date +%Y-%m-%d_%H:%M:%S) | |
| echo "Train start time: $start_time" | |
| mace_run_train \ | |
| --name="MACE_model" \ | |
| --train_file="/users/PAS2490/marcusshen/cmame/Data/aimd/trainset_0ads.xyz" \ | |
| --num_workers=16 \ | |
| --valid_fraction=0.05 \ | |
| --test_file="/users/PAS2490/marcusshen/cmame/Data/aimd/testset_0ads.xyz" \ | |
| --config_type_weights='{"Default":1.0}' \ | |
| --E0s='{1:-13.663181292231226, 6:-1029.2809654211628, 7:-1484.1187695035828, 8:-2042.0330099956639, 30:-500.123456789}' \ | |
| --model="MACE" \ | |
| --hidden_irreps='128x0e + 128x1o' \ | |
| --r_max=5.0 \ | |
| --batch_size=10 \ | |
| --max_num_epochs=2 \ | |
| --swa \ | |
| --start_swa=1200 \ | |
| --ema \ | |
| --ema_decay=0.99 \ | |
| --amsgrad \ | |
| --restart_latest \ | |
| --device=cuda \ | |
| end_time=$(date +%Y-%m-%d_%H:%M:%S) | |
| echo "Train end time: $end_time" | |
| # Calculate the time difference | |
| start_seconds=$(convert_to_seconds "$start_time") | |
| end_seconds=$(convert_to_seconds "$end_time") | |
| time_difference=$((end_seconds - start_seconds)) | |
| echo "Training duration: $time_difference seconds" |