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ads_16_length_2000/ALLEGRO/allegro.sh

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+#!/bin/bash
+
+#SBATCH --job-name=a_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 $HOME/miniconda3/etc/profile.d/conda.sh
+conda activate allegro_env
+rm -rf ./results
+nequip-train train_config.yaml --warn-unused
+nequip-evaluate \
+    --train-dir ./results/adsorption/ \
+    --dataset-config ./test_config.yaml \
+    --metrics-config ./test_config.yaml
+
+end_time=$(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"

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ads_16_length_2000/ALLEGRO/test_config.yaml

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+default_dtype: float64
+dataset_file_name: ../testset.xyz
+n_train: 0
+n_val: 500
+
+root: ./results/
+run_name: adsorption
+seed: 123
+dataset_seed: 456
+append: true
+model_builders:
+  - allegro.model.Allegro
+  - PerSpeciesRescale
+  - StressForceOutput
+  - RescaleEnergyEtc
+r_max: 5.0
+l_max: 2
+parity: o3_full  # allowed: o3_full, o3_restricted, so3
+num_layers: 2
+env_embed_multiplicity: 16
+two_body_latent_mlp_latent_dimensions: [128, 256, 512]
+two_body_latent_mlp_nonlinearity: silu
+latent_mlp_latent_dimensions: [512, 512]
+latent_mlp_nonlinearity: silu
+latent_resnet: true
+env_embed_mlp_latent_dimensions: []
+env_embed_mlp_nonlinearity: null
+edge_eng_mlp_latent_dimensions: [128]
+edge_eng_mlp_nonlinearity: null
+
+dataset: ase
+dataset_key_mapping:
+  force: forces
+ase_args:
+  format: extxyz
+chemical_symbols:
+  - H
+  - C
+  - N
+  - Zn
+  - O
+
+metrics_components:
+  - - forces
+    - mae
+    - PerSpecies: False
+      report_per_component: False
+  - - total_energy
+    - mae
+    - PerAtom: False 
+  - - forces
+    - rmse
+    - PerSpecies: False
+      report_per_component: False
+  - - total_energy
+    - rmse
+    - PerAtom: False 
+  - - total_energy
+    - mae
+    - PerAtom: True 
+  - - total_energy
+    - rmse
+    - PerAtom: True 

ads_16_length_2000/ALLEGRO/train_config.yaml

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+default_dtype: float64
+dataset_file_name: ../trainset.xyz
+n_train: 1500
+n_val: 500 
+batch_size: 32
+max_epochs: 500
+train_val_split: sequential
+
+root: ./results/
+run_name: adsorption
+seed: 123
+dataset_seed: 456
+append: true
+model_builders:
+  - allegro.model.Allegro
+  - PerSpeciesRescale
+  - StressForceOutput
+  - RescaleEnergyEtc
+r_max: 5.0
+l_max: 2
+parity: o3_full  # allowed: o3_full, o3_restricted, so3
+num_layers: 2
+env_embed_multiplicity: 16
+two_body_latent_mlp_latent_dimensions: [128, 256, 512]
+two_body_latent_mlp_nonlinearity: silu
+latent_mlp_latent_dimensions: [512, 512]
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+env_embed_mlp_nonlinearity: null
+edge_eng_mlp_latent_dimensions: [128]
+edge_eng_mlp_nonlinearity: null
+
+dataset: ase
+dataset_key_mapping:
+  force: forces
+ase_args:
+  format: extxyz
+chemical_symbols:
+  - H
+  - C
+  - N
+  - Zn
+  - O
+
+
+wandb: false
+learning_rate: 0.005
+
+loss_coeffs:
+  forces:
+    - 20
+  total_energy: 
+    - 1
+
+metrics_components:
+  - - forces
+    - mae
+    - PerSpecies: False
+      report_per_component: False
+  - - total_energy
+    - mae
+    - PerAtom: False 
+  - - forces
+    - rmse
+    - PerSpecies: False
+      report_per_component: False
+  - - total_energy
+    - rmse
+    - PerAtom: False 
+  - - total_energy
+    - mae
+    - PerAtom: True 
+  - - total_energy
+    - rmse
+    - PerAtom: True 
+
+optimizer_name: Adam

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