Add files using upload-large-folder tool

.gitattributes

@@ -81,3 +81,7 @@ ads_8_length_6000/MACE/results/MACE_model_run-123_train.txt filter=lfs diff=lfs
 ads_8_length_6000/ALLEGRO/results/adsorption/metrics_batch_train.csv filter=lfs diff=lfs merge=lfs -text
 ads_8_length_6000/trainset.xyz filter=lfs diff=lfs merge=lfs -text
 ads_0_length_6000/testset.xyz filter=lfs diff=lfs merge=lfs -text
+ads_0_length_6000/MACE/results/MACE_model_run-123_train.txt filter=lfs diff=lfs merge=lfs -text
+ads_0_length_6000/trainset.xyz filter=lfs diff=lfs merge=lfs -text
+ads_0_length_6000/ALLEGRO/results/adsorption/metrics_batch_train.csv filter=lfs diff=lfs merge=lfs -text
+ads_0_length_6000/ALLEGRO/results_/adsorption/metrics_batch_train.csv filter=lfs diff=lfs merge=lfs -text

ads_0_length_4000/ALLEGRO/allegro.sh

@@ -0,0 +1,40 @@
+#!/bin/bash
+
+#SBATCH --job-name=a_4k          # 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=12:00:00             # 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"

ads_0_length_4000/ALLEGRO/results/adsorption/config.yaml

@@ -0,0 +1,1312 @@
+_jit_bailout_depth: 2
+_jit_fuser: fuser1
+_jit_fusion_strategy:
+- !!python/tuple
+  - DYNAMIC
+  - 3
+allow_tf32: true
+append: true
+ase_args:
+  format: extxyz
+avg_num_neighbors: 35.336125
+batch_size: 32
+chemical_symbols:
+- H
+- C
+- N
+- Zn
+- O
+code_commits: {}
+dataloader_num_workers: 0
+dataset: ase
+dataset_AtomicData_options:
+  r_max: 5.0
+dataset_file_name: ../trainset.xyz
+dataset_key_mapping:
+  force: forces
+dataset_seed: 456
+dataset_statistics_stride: 1
+default_dtype: float64
+device: cuda
+e3nn_version: 0.5.4
+early_stopping: null
+early_stopping_kwargs: null
+edge_eng_mlp_latent_dimensions:
+- 128
+edge_eng_mlp_nonlinearity: null
+ema_decay: 0.999
+ema_use_num_updates: true
+end_of_batch_callbacks: []
+end_of_epoch_callbacks: []
+end_of_train_callbacks: []
+env_embed_mlp_latent_dimensions: []
+env_embed_mlp_nonlinearity: null
+env_embed_multiplicity: 16
+equivariance_test: false
+exclude_keys: []
+final_callbacks: []
+gpu_oom_offload: false
+grad_anomaly_mode: false
+init_callbacks: []
+irreps_edge_sh: 1x0e+1x1o+1x2e
+l_max: 2
+latent_mlp_latent_dimensions:
+- 512
+- 512
+latent_mlp_nonlinearity: silu
+latent_resnet: true
+learning_rate: 0.005
+log_batch_freq: 100
+log_epoch_freq: 1
+loss_coeffs:
+  forces:
+  - 20
+  total_energy:
+  - 1
+lr_scheduler_kwargs: {}
+lr_scheduler_name: none
+max_epochs: 500
+max_gradient_norm: .inf
+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
+metrics_key: validation_loss
+model_builders:
+- allegro.model.Allegro
+- PerSpeciesRescale
+- StressForceOutput
+- RescaleEnergyEtc
+model_debug_mode: false
+model_dtype: float32
+n_train: 3500
+n_train_per_epoch: null
+n_val: 500
+nequip_version: 0.6.1
+nonscalars_include_parity: true
+num_layers: 2
+num_types: 5
+optimizer_kwargs:
+  amsgrad: false
+  betas: !!python/tuple
+  - 0.9
+  - 0.999
+  capturable: false
+  differentiable: false
+  eps: 1.0e-08
+  foreach: null
+  fused: null
+  maximize: false
+  weight_decay: 0
+optimizer_name: Adam
+parity: o3_full
+r_max: 5.0
+report_init_validation: true
+root: ./results/
+run_name: adsorption
+save_checkpoint_freq: -1
+save_ema_checkpoint_freq: -1
+seed: 123
+shuffle: true
+start_of_epoch_callbacks: []
+tensorboard: false
+torch_version: !!python/object/new:torch.torch_version.TorchVersion
+- 2.5.1+cu124
+train_idcs: !!python/object/apply:torch._utils._rebuild_tensor_v2
+- !!python/object/apply:torch.storage._load_from_bytes
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+  - 1
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+- !!python/object/apply:collections.OrderedDict
+  - []
+train_on_keys:
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+- total_energy
+train_val_split: sequential
+two_body_latent_mlp_latent_dimensions:
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+- 256
+- 512
+two_body_latent_mlp_nonlinearity: silu
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+- Zn
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+  1: C
+  2: N
+  3: O
+  4: Zn
+use_ema: false
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+- !!python/object/apply:torch.storage._load_from_bytes
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+- 3500
+- !!python/tuple
+  - 500
+- !!python/tuple
+  - 1
+- false
+- !!python/object/apply:collections.OrderedDict
+  - []
+validation_batch_size: 5
+var_num_neighbors: 7.251639492582277
+verbose: INFO
+wandb: false
+warn_unused: true

ads_0_length_4000/ALLEGRO/results/adsorption/metrics_initialization.csv

@@ -0,0 +1,2 @@
+epoch, wall, LR,validation_loss_f,validation_loss_e,validation_loss,validation_f_mae,validation_f_rmse,validation_e_mae,validation_e_rmse,validation_e/N_mae,validation_e/N_rmse
+         0,    7.160,    0.005,           1.0765,           1551.5,             1573,        0.904,         1.22,         45.3,         46.2,        0.129,        0.131

ads_0_length_4000/ALLEGRO/results/processed_dataset_755a510232d188b82abbf54786272f77fa69b204/params.yaml

@@ -0,0 +1,13 @@
+AtomicData_options:
+  r_max: 5.0
+ase_args:
+  format: extxyz
+dtype: torch.float64
+file_name: ../trainset.xyz
+include_frames: null
+include_keys: null
+key_mapping:
+  force: forces
+nequip_version: 0.6.1
+root: results
+url: null

ads_0_length_4000/ALLEGRO/results/processed_dataset_d146e714f50ba36670243578e79f5a5a7b878205/params.yaml

@@ -0,0 +1,13 @@
+AtomicData_options:
+  r_max: 5.0
+ase_args:
+  format: extxyz
+dtype: torch.float64
+file_name: ../testset.xyz
+include_frames: null
+include_keys: null
+key_mapping:
+  force: forces
+nequip_version: 0.6.1
+root: results
+url: null

ads_0_length_4000/ALLEGRO/test_config.yaml

@@ -0,0 +1,63 @@
+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_0_length_4000/ALLEGRO/train_config.yaml

@@ -0,0 +1,78 @@
+default_dtype: float64
+dataset_file_name: ../trainset.xyz
+n_train: 3500
+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]
+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
+
+
+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

ads_0_length_4000/MACE/logs/MACE_model_run-123.log

@@ -0,0 +1,590 @@
+2024-12-08 10:22:45.495 INFO: ===========VERIFYING SETTINGS===========
+2024-12-08 10:22:45.496 INFO: MACE version: 0.3.9
+2024-12-08 10:22:45.786 INFO: CUDA version: 12.4, CUDA device: 0
+2024-12-08 10:22:45.897 INFO: ===========LOADING INPUT DATA===========
+2024-12-08 10:22:45.897 INFO: Using heads: ['default']
+2024-12-08 10:22:45.897 INFO: =============    Processing head default     ===========
+2024-12-08 10:22:50.514 INFO: Training set [4000 configs, 0 energy, 4224000 forces] loaded from '../trainset.xyz'
+2024-12-08 10:22:50.517 INFO: Using random 12% of training set for validation with indices saved in: ./valid_indices_123.txt
+2024-12-08 10:22:50.518 INFO: Validaton set contains 500 configurations [0 energy, 528000 forces]
+2024-12-08 10:22:51.092 INFO: Test set (500 configs) loaded from '../testset.xyz':
+2024-12-08 10:22:51.092 INFO: Default_Default: 500 configs, 0 energy, 528000 forces
+2024-12-08 10:22:51.094 INFO: Total number of configurations: train=3500, valid=500, tests=[Default_Default: 500],
+2024-12-08 10:22:51.234 INFO: Atomic Numbers used: [1, 6, 7, 8, 30]
+2024-12-08 10:22:51.234 INFO: Isolated Atomic Energies (E0s) not in training file, using command line argument
+2024-12-08 10:22:51.234 INFO: Atomic Energies used (z: eV) for head default: {1: -13.663181292231226, 6: -1029.2809654211628, 7: -1484.1187695035828, 8: -2042.0330099956639, 30: -500.123456789}
+2024-12-08 10:24:01.983 INFO: Computing average number of neighbors
+2024-12-08 10:24:36.309 INFO: Average number of neighbors: 35.75919642857143
+2024-12-08 10:24:36.309 INFO: During training the following quantities will be reported: energy, forces
+2024-12-08 10:24:36.309 INFO: ===========MODEL DETAILS===========
+2024-12-08 10:24:41.871 WARNING: Standard deviation of the scaling is zero, Changing to no scaling
+2024-12-08 10:24:41.873 INFO: Building model
+2024-12-08 10:24:41.873 INFO: Message passing with 128 channels and max_L=1 (128x0e + 128x1o)
+2024-12-08 10:24:41.873 INFO: 2 layers, each with correlation order: 3 (body order: 4) and spherical harmonics up to: l=3
+2024-12-08 10:24:41.873 INFO: 8 radial and 5 basis functions
+2024-12-08 10:24:41.873 INFO: Radial cutoff: 5.0 A (total receptive field for each atom: 10.0 A)
+2024-12-08 10:24:41.873 INFO: Distance transform for radial basis functions: None
+2024-12-08 10:24:41.873 INFO: Hidden irreps: 128x0e + 128x1o
+2024-12-08 10:24:43.192 INFO: Total number of parameters: 945168
+2024-12-08 10:24:43.192 INFO: 
+2024-12-08 10:24:43.192 INFO: ===========OPTIMIZER INFORMATION===========
+2024-12-08 10:24:43.192 INFO: Using ADAM as parameter optimizer
+2024-12-08 10:24:43.192 INFO: Batch size: 10
+2024-12-08 10:24:43.192 INFO: Using Exponential Moving Average with decay: 0.99
+2024-12-08 10:24:43.192 INFO: Number of gradient updates: 175000
+2024-12-08 10:24:43.192 INFO: Learning rate: 0.0001, weight decay: 5e-07
+2024-12-08 10:24:43.192 INFO: WeightedEnergyForcesLoss(energy_weight=1.000, forces_weight=100.000)
+2024-12-08 10:24:43.193 INFO: Stage Two (after 375 epochs) with loss function: WeightedEnergyForcesLoss(energy_weight=1000.000, forces_weight=100.000), with energy weight : 1000.0, forces weight : 100.0 and learning rate : 0.001
+2024-12-08 10:24:43.280 WARNING: Cannot find checkpoint with tag 'MACE_model_run-123' in './checkpoints'
+2024-12-08 10:24:43.285 INFO: Using gradient clipping with tolerance=10.000
+2024-12-08 10:24:43.285 INFO: 
+2024-12-08 10:24:43.285 INFO: ===========TRAINING===========
+2024-12-08 10:24:43.285 INFO: Started training, reporting errors on validation set
+2024-12-08 10:24:43.285 INFO: Loss metrics on validation set
+2024-12-08 10:25:00.059 INFO: Initial: head: default, loss=0.00000000, RMSE_E_per_atom=1104699.90 meV, RMSE_F=    8.12 meV / A
+2024-12-08 10:30:14.487 INFO: Epoch 0: head: default, loss=0.00000000, RMSE_E_per_atom=1104700.01 meV, RMSE_F=    7.62 meV / A
+2024-12-08 10:35:25.981 INFO: Epoch 1: head: default, loss=0.00000000, RMSE_E_per_atom=1104700.11 meV, RMSE_F=    7.13 meV / A
+2024-12-08 10:40:37.169 INFO: Epoch 2: head: default, loss=0.00000000, RMSE_E_per_atom=1104700.22 meV, RMSE_F=    6.64 meV / A
+2024-12-08 10:45:47.703 INFO: Epoch 3: head: default, loss=0.00000000, RMSE_E_per_atom=1104700.32 meV, RMSE_F=    6.13 meV / A
+2024-12-08 10:50:58.934 INFO: Epoch 4: head: default, loss=0.00000000, RMSE_E_per_atom=1104700.43 meV, RMSE_F=    5.64 meV / A
+2024-12-08 10:56:09.644 INFO: Epoch 5: head: default, loss=0.00000000, RMSE_E_per_atom=1104700.52 meV, RMSE_F=    5.17 meV / A
+2024-12-08 11:01:20.925 INFO: Epoch 6: head: default, loss=0.00000000, RMSE_E_per_atom=1104700.61 meV, RMSE_F=    4.72 meV / A
+2024-12-08 11:06:32.121 INFO: Epoch 7: head: default, loss=0.00000000, RMSE_E_per_atom=1104700.70 meV, RMSE_F=    4.31 meV / A
+2024-12-08 11:11:43.282 INFO: Epoch 8: head: default, loss=0.00000000, RMSE_E_per_atom=1104700.77 meV, RMSE_F=    3.93 meV / A
+2024-12-08 11:16:54.465 INFO: Epoch 9: head: default, loss=0.00000000, RMSE_E_per_atom=1104700.84 meV, RMSE_F=    3.58 meV / A
+2024-12-08 11:22:05.699 INFO: Epoch 10: head: default, loss=0.00000000, RMSE_E_per_atom=1104700.91 meV, RMSE_F=    3.26 meV / A
+2024-12-08 11:27:16.887 INFO: Epoch 11: head: default, loss=0.00000000, RMSE_E_per_atom=1104700.96 meV, RMSE_F=    2.96 meV / A
+2024-12-08 11:32:28.157 INFO: Epoch 12: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.01 meV, RMSE_F=    2.70 meV / A
+2024-12-08 11:37:39.240 INFO: Epoch 13: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.06 meV, RMSE_F=    2.45 meV / A
+2024-12-08 11:42:50.424 INFO: Epoch 14: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.10 meV, RMSE_F=    2.23 meV / A
+2024-12-08 11:48:01.673 INFO: Epoch 15: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.13 meV, RMSE_F=    2.03 meV / A
+2024-12-08 11:53:11.966 INFO: Epoch 16: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.17 meV, RMSE_F=    1.85 meV / A
+2024-12-08 11:58:23.127 INFO: Epoch 17: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.19 meV, RMSE_F=    1.69 meV / A
+2024-12-08 12:03:34.394 INFO: Epoch 18: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.22 meV, RMSE_F=    1.54 meV / A
+2024-12-08 12:08:45.959 INFO: Epoch 19: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.24 meV, RMSE_F=    1.40 meV / A
+2024-12-08 12:13:57.219 INFO: Epoch 20: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.26 meV, RMSE_F=    1.27 meV / A
+2024-12-08 12:19:08.385 INFO: Epoch 21: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.27 meV, RMSE_F=    1.16 meV / A
+2024-12-08 12:24:18.958 INFO: Epoch 22: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.29 meV, RMSE_F=    1.06 meV / A
+2024-12-08 12:29:30.227 INFO: Epoch 23: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.30 meV, RMSE_F=    0.97 meV / A
+2024-12-08 12:34:41.438 INFO: Epoch 24: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.31 meV, RMSE_F=    0.88 meV / A
+2024-12-08 12:39:52.703 INFO: Epoch 25: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.32 meV, RMSE_F=    0.80 meV / A
+2024-12-08 12:45:03.955 INFO: Epoch 26: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.33 meV, RMSE_F=    0.73 meV / A
+2024-12-08 12:50:15.315 INFO: Epoch 27: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.34 meV, RMSE_F=    0.67 meV / A
+2024-12-08 12:55:26.483 INFO: Epoch 28: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.35 meV, RMSE_F=    0.61 meV / A
+2024-12-08 13:00:37.632 INFO: Epoch 29: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.35 meV, RMSE_F=    0.56 meV / A
+2024-12-08 13:05:49.000 INFO: Epoch 30: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.36 meV, RMSE_F=    0.51 meV / A
+2024-12-08 13:10:59.521 INFO: Epoch 31: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.36 meV, RMSE_F=    0.47 meV / A
+2024-12-08 13:16:10.133 INFO: Epoch 32: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.36 meV, RMSE_F=    0.43 meV / A
+2024-12-08 13:21:20.685 INFO: Epoch 33: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.39 meV / A
+2024-12-08 13:26:31.679 INFO: Epoch 34: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.36 meV / A
+2024-12-08 13:31:42.833 INFO: Epoch 35: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.33 meV / A
+2024-12-08 13:36:53.615 INFO: Epoch 36: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.30 meV / A
+2024-12-08 13:42:04.821 INFO: Epoch 37: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.27 meV / A
+2024-12-08 13:47:16.100 INFO: Epoch 38: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.25 meV / A
+2024-12-08 13:52:26.997 INFO: Epoch 39: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.23 meV / A
+2024-12-08 13:57:38.286 INFO: Epoch 40: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.21 meV / A
+2024-12-08 14:02:48.736 INFO: Epoch 41: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.19 meV / A
+2024-12-08 14:07:59.934 INFO: Epoch 42: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.18 meV / A
+2024-12-08 14:13:10.645 INFO: Epoch 43: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.16 meV / A
+2024-12-08 14:18:22.817 INFO: Epoch 44: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.15 meV / A
+2024-12-08 14:23:33.249 INFO: Epoch 45: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.14 meV / A
+2024-12-08 14:28:43.914 INFO: Epoch 46: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.12 meV / A
+2024-12-08 14:33:54.418 INFO: Epoch 47: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.11 meV / A
+2024-12-08 14:39:05.211 INFO: Epoch 48: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.11 meV / A
+2024-12-08 14:44:16.520 INFO: Epoch 49: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.10 meV / A
+2024-12-08 14:49:27.080 INFO: Epoch 50: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.09 meV / A
+2024-12-08 14:54:38.389 INFO: Epoch 51: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.08 meV / A
+2024-12-08 14:59:48.863 INFO: Epoch 52: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.08 meV / A
+2024-12-08 15:04:59.996 INFO: Epoch 53: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.07 meV / A
+2024-12-08 15:10:11.156 INFO: Epoch 54: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.07 meV / A
+2024-12-08 15:15:22.308 INFO: Epoch 55: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.06 meV / A
+2024-12-08 15:20:33.560 INFO: Epoch 56: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.06 meV / A
+2024-12-08 15:25:44.757 INFO: Epoch 57: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.06 meV / A
+2024-12-08 15:30:55.862 INFO: Epoch 58: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.05 meV / A
+2024-12-08 15:36:07.086 INFO: Epoch 59: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.05 meV / A
+2024-12-08 15:41:17.957 INFO: Epoch 60: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.05 meV / A
+2024-12-08 15:46:29.084 INFO: Epoch 61: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.04 meV / A
+2024-12-08 15:51:39.916 INFO: Epoch 62: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.04 meV / A
+2024-12-08 15:56:51.114 INFO: Epoch 63: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.04 meV / A
+2024-12-08 16:02:01.747 INFO: Epoch 64: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.04 meV / A
+2024-12-08 16:07:12.895 INFO: Epoch 65: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.04 meV / A
+2024-12-08 16:12:23.376 INFO: Epoch 66: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.03 meV / A
+2024-12-08 16:17:34.016 INFO: Epoch 67: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.03 meV / A
+2024-12-08 16:22:44.582 INFO: Epoch 68: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.03 meV / A
+2024-12-08 16:27:55.768 INFO: Epoch 69: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.03 meV / A
+2024-12-08 16:33:06.496 INFO: Epoch 70: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.03 meV / A
+2024-12-08 16:38:17.164 INFO: Epoch 71: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.03 meV / A
+2024-12-08 16:43:28.353 INFO: Epoch 72: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.03 meV / A
+2024-12-08 16:48:39.626 INFO: Epoch 73: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 16:53:50.673 INFO: Epoch 74: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 16:59:01.893 INFO: Epoch 75: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 17:04:13.098 INFO: Epoch 76: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 17:09:24.400 INFO: Epoch 77: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 17:14:35.695 INFO: Epoch 78: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 17:19:46.878 INFO: Epoch 79: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 17:24:57.962 INFO: Epoch 80: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 17:30:09.021 INFO: Epoch 81: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 17:35:20.134 INFO: Epoch 82: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 17:40:31.292 INFO: Epoch 83: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 17:45:42.495 INFO: Epoch 84: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 17:50:53.617 INFO: Epoch 85: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 17:56:04.837 INFO: Epoch 86: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 18:01:16.038 INFO: Epoch 87: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 18:06:27.084 INFO: Epoch 88: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 18:11:38.381 INFO: Epoch 89: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 18:16:49.866 INFO: Epoch 90: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 18:22:01.013 INFO: Epoch 91: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 18:27:12.173 INFO: Epoch 92: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 18:32:23.416 INFO: Epoch 93: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 18:37:34.414 INFO: Epoch 94: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 18:42:45.618 INFO: Epoch 95: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 18:47:56.014 INFO: Epoch 96: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 18:53:06.625 INFO: Epoch 97: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 18:58:17.825 INFO: Epoch 98: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 19:03:28.992 INFO: Epoch 99: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 19:08:39.492 INFO: Epoch 100: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 19:13:50.640 INFO: Epoch 101: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 19:19:01.689 INFO: Epoch 102: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 19:24:12.868 INFO: Epoch 103: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 19:29:23.662 INFO: Epoch 104: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 19:34:34.195 INFO: Epoch 105: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 19:39:45.385 INFO: Epoch 106: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 19:44:56.596 INFO: Epoch 107: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 19:50:07.651 INFO: Epoch 108: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 19:55:18.220 INFO: Epoch 109: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 20:00:29.407 INFO: Epoch 110: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 20:05:39.887 INFO: Epoch 111: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 20:10:51.117 INFO: Epoch 112: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 20:16:02.372 INFO: Epoch 113: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 20:21:13.555 INFO: Epoch 114: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 20:26:24.868 INFO: Epoch 115: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 20:31:35.952 INFO: Epoch 116: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 20:36:47.133 INFO: Epoch 117: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 20:41:57.751 INFO: Epoch 118: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 20:47:09.072 INFO: Epoch 119: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 20:52:20.297 INFO: Epoch 120: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 20:57:31.545 INFO: Epoch 121: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 21:02:42.379 INFO: Epoch 122: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 21:07:53.515 INFO: Epoch 123: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 21:13:04.682 INFO: Epoch 124: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 21:18:15.715 INFO: Epoch 125: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 21:23:26.344 INFO: Epoch 126: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 21:28:37.477 INFO: Epoch 127: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 21:33:48.118 INFO: Epoch 128: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 21:38:59.420 INFO: Epoch 129: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 21:44:09.999 INFO: Epoch 130: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 21:49:21.232 INFO: Epoch 131: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 21:54:32.378 INFO: Epoch 132: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 21:59:42.975 INFO: Epoch 133: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 22:04:54.036 INFO: Epoch 134: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 22:10:05.238 INFO: Epoch 135: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 22:15:15.946 INFO: Epoch 136: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 22:20:27.160 INFO: Epoch 137: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 22:25:37.789 INFO: Epoch 138: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 22:30:48.944 INFO: Epoch 139: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 22:36:00.226 INFO: Epoch 140: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 22:41:11.373 INFO: Epoch 141: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 22:46:22.508 INFO: Epoch 142: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 22:51:33.715 INFO: Epoch 143: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 22:56:44.473 INFO: Epoch 144: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 23:01:55.279 INFO: Epoch 145: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 23:07:06.757 INFO: Epoch 146: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 23:12:17.268 INFO: Epoch 147: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 23:17:27.720 INFO: Epoch 148: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 23:22:38.486 INFO: Epoch 149: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 23:27:49.671 INFO: Epoch 150: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 23:33:00.786 INFO: Epoch 151: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 23:38:11.998 INFO: Epoch 152: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 23:43:23.157 INFO: Epoch 153: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 23:48:34.429 INFO: Epoch 154: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 23:53:45.795 INFO: Epoch 155: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 23:58:57.023 INFO: Epoch 156: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 00:04:08.280 INFO: Epoch 157: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 00:09:19.466 INFO: Epoch 158: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 00:14:30.666 INFO: Epoch 159: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 00:19:41.847 INFO: Epoch 160: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 00:24:52.970 INFO: Epoch 161: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 00:30:03.822 INFO: Epoch 162: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 00:35:15.135 INFO: Epoch 163: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 00:40:26.283 INFO: Epoch 164: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 00:45:37.439 INFO: Epoch 165: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 00:50:48.672 INFO: Epoch 166: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 00:55:59.931 INFO: Epoch 167: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 01:01:11.218 INFO: Epoch 168: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 01:06:22.479 INFO: Epoch 169: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 01:11:32.960 INFO: Epoch 170: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 01:16:44.273 INFO: Epoch 171: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 01:21:55.483 INFO: Epoch 172: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 01:27:06.117 INFO: Epoch 173: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 01:32:17.420 INFO: Epoch 174: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 01:37:28.110 INFO: Epoch 175: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 01:42:38.790 INFO: Epoch 176: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 01:47:50.037 INFO: Epoch 177: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 01:53:00.572 INFO: Epoch 178: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 01:58:11.882 INFO: Epoch 179: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 02:03:23.208 INFO: Epoch 180: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 02:08:34.267 INFO: Epoch 181: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 02:13:44.878 INFO: Epoch 182: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 02:18:56.135 INFO: Epoch 183: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 02:24:07.289 INFO: Epoch 184: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 02:29:18.498 INFO: Epoch 185: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 02:34:29.743 INFO: Epoch 186: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 02:39:40.893 INFO: Epoch 187: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 02:44:52.096 INFO: Epoch 188: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 02:50:03.083 INFO: Epoch 189: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 02:55:13.768 INFO: Epoch 190: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 03:00:25.025 INFO: Epoch 191: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 03:05:36.163 INFO: Epoch 192: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 03:10:47.315 INFO: Epoch 193: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 03:15:58.560 INFO: Epoch 194: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 03:21:09.817 INFO: Epoch 195: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 03:26:21.007 INFO: Epoch 196: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 03:31:32.272 INFO: Epoch 197: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 03:36:43.229 INFO: Epoch 198: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 03:41:54.446 INFO: Epoch 199: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 03:47:05.478 INFO: Epoch 200: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 03:52:16.703 INFO: Epoch 201: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 03:57:27.955 INFO: Epoch 202: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 04:02:38.725 INFO: Epoch 203: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 04:07:49.997 INFO: Epoch 204: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 04:13:01.173 INFO: Epoch 205: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 04:18:11.853 INFO: Epoch 206: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 04:23:23.215 INFO: Epoch 207: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 04:28:33.687 INFO: Epoch 208: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 04:33:44.887 INFO: Epoch 209: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 04:38:56.191 INFO: Epoch 210: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 04:44:07.488 INFO: Epoch 211: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 04:49:18.521 INFO: Epoch 212: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 04:54:29.690 INFO: Epoch 213: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 04:59:41.084 INFO: Epoch 214: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 05:04:52.462 INFO: Epoch 215: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 05:10:03.722 INFO: Epoch 216: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 05:15:14.283 INFO: Epoch 217: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 05:20:24.911 INFO: Epoch 218: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 05:25:36.091 INFO: Epoch 219: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 05:30:46.779 INFO: Epoch 220: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 05:35:58.010 INFO: Epoch 221: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 05:41:08.618 INFO: Epoch 222: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 05:46:19.899 INFO: Epoch 223: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 05:51:30.849 INFO: Epoch 224: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 05:56:41.520 INFO: Epoch 225: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 06:01:52.713 INFO: Epoch 226: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 06:07:03.961 INFO: Epoch 227: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 06:12:14.655 INFO: Epoch 228: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 06:17:25.937 INFO: Epoch 229: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 06:22:37.037 INFO: Epoch 230: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 06:27:48.198 INFO: Epoch 231: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 06:32:58.733 INFO: Epoch 232: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 06:38:09.951 INFO: Epoch 233: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 06:43:20.479 INFO: Epoch 234: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 06:48:31.099 INFO: Epoch 235: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 06:53:41.816 INFO: Epoch 236: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 06:58:52.890 INFO: Epoch 237: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 07:04:04.172 INFO: Epoch 238: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 07:09:15.426 INFO: Epoch 239: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 07:14:25.942 INFO: Epoch 240: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 07:19:37.213 INFO: Epoch 241: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 07:24:48.314 INFO: Epoch 242: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 07:29:59.523 INFO: Epoch 243: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 07:35:10.341 INFO: Epoch 244: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 07:40:21.333 INFO: Epoch 245: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 07:45:32.499 INFO: Epoch 246: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 07:50:43.672 INFO: Epoch 247: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 07:55:54.921 INFO: Epoch 248: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 08:01:06.067 INFO: Epoch 249: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 08:06:17.164 INFO: Epoch 250: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 08:11:28.411 INFO: Epoch 251: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 08:16:39.699 INFO: Epoch 252: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 08:21:50.357 INFO: Epoch 253: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 08:27:01.653 INFO: Epoch 254: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 08:32:12.891 INFO: Epoch 255: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 08:37:24.104 INFO: Epoch 256: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 08:42:35.355 INFO: Epoch 257: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 08:47:46.571 INFO: Epoch 258: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 08:52:57.739 INFO: Epoch 259: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 08:58:08.276 INFO: Epoch 260: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 09:03:19.568 INFO: Epoch 261: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 09:08:30.147 INFO: Epoch 262: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 09:13:41.400 INFO: Epoch 263: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 09:18:52.601 INFO: Epoch 264: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 09:24:03.338 INFO: Epoch 265: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 09:29:14.525 INFO: Epoch 266: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 09:34:25.707 INFO: Epoch 267: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 09:39:37.047 INFO: Epoch 268: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 09:44:48.289 INFO: Epoch 269: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 09:49:58.710 INFO: Epoch 270: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 09:55:09.960 INFO: Epoch 271: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 10:00:21.231 INFO: Epoch 272: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 10:05:32.417 INFO: Epoch 273: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 10:10:43.489 INFO: Epoch 274: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 10:15:54.660 INFO: Epoch 275: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 10:21:05.617 INFO: Epoch 276: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 10:26:16.986 INFO: Epoch 277: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 10:31:27.853 INFO: Epoch 278: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 10:36:39.086 INFO: Epoch 279: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 10:41:50.329 INFO: Epoch 280: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 10:47:01.443 INFO: Epoch 281: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 10:52:12.426 INFO: Epoch 282: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 10:57:23.616 INFO: Epoch 283: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 11:02:34.186 INFO: Epoch 284: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 11:07:44.909 INFO: Epoch 285: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 11:12:56.147 INFO: Epoch 286: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 11:18:07.328 INFO: Epoch 287: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 11:23:18.588 INFO: Epoch 288: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 11:28:29.807 INFO: Epoch 289: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 11:33:40.758 INFO: Epoch 290: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 11:38:51.314 INFO: Epoch 291: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 11:44:02.085 INFO: Epoch 292: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 11:49:12.588 INFO: Epoch 293: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 11:54:23.881 INFO: Epoch 294: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 11:59:35.094 INFO: Epoch 295: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 12:04:46.304 INFO: Epoch 296: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 12:09:57.055 INFO: Epoch 297: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 12:15:08.315 INFO: Epoch 298: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 12:20:19.494 INFO: Epoch 299: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 12:25:30.572 INFO: Epoch 300: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 12:30:41.741 INFO: Epoch 301: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 12:35:52.883 INFO: Epoch 302: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 12:41:04.064 INFO: Epoch 303: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 12:46:14.962 INFO: Epoch 304: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 12:51:26.138 INFO: Epoch 305: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 12:56:37.311 INFO: Epoch 306: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 13:01:48.744 INFO: Epoch 307: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 13:06:59.943 INFO: Epoch 308: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 13:12:11.114 INFO: Epoch 309: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 13:17:21.847 INFO: Epoch 310: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 13:22:32.532 INFO: Epoch 311: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 13:27:43.466 INFO: Epoch 312: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 13:32:54.024 INFO: Epoch 313: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 13:38:05.240 INFO: Epoch 314: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 13:43:16.421 INFO: Epoch 315: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 13:48:27.051 INFO: Epoch 316: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 13:53:37.925 INFO: Epoch 317: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 13:58:48.782 INFO: Epoch 318: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 14:03:59.387 INFO: Epoch 319: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 14:09:10.458 INFO: Epoch 320: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 14:14:21.818 INFO: Epoch 321: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 14:19:32.975 INFO: Epoch 322: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 14:24:44.129 INFO: Epoch 323: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 14:29:55.334 INFO: Epoch 324: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 14:35:05.842 INFO: Epoch 325: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 14:40:17.048 INFO: Epoch 326: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 14:45:28.428 INFO: Epoch 327: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 14:50:39.645 INFO: Epoch 328: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 14:55:50.888 INFO: Epoch 329: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 15:01:01.915 INFO: Epoch 330: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 15:06:12.807 INFO: Epoch 331: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 15:11:23.379 INFO: Epoch 332: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 15:16:34.019 INFO: Epoch 333: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 15:21:45.335 INFO: Epoch 334: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 15:26:56.591 INFO: Epoch 335: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 15:32:07.175 INFO: Epoch 336: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 15:37:18.355 INFO: Epoch 337: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 15:42:29.638 INFO: Epoch 338: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 15:47:40.903 INFO: Epoch 339: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 15:52:52.247 INFO: Epoch 340: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 15:58:02.855 INFO: Epoch 341: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 16:03:13.897 INFO: Epoch 342: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 16:08:25.260 INFO: Epoch 343: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 16:13:36.471 INFO: Epoch 344: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 16:18:46.985 INFO: Epoch 345: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 16:23:58.262 INFO: Epoch 346: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 16:29:08.935 INFO: Epoch 347: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 16:34:19.463 INFO: Epoch 348: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 16:39:30.021 INFO: Epoch 349: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 16:44:41.230 INFO: Epoch 350: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 16:49:52.226 INFO: Epoch 351: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 16:55:03.477 INFO: Epoch 352: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 17:00:14.677 INFO: Epoch 353: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 17:05:25.890 INFO: Epoch 354: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 17:10:37.159 INFO: Epoch 355: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 17:15:48.363 INFO: Epoch 356: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 17:20:59.540 INFO: Epoch 357: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 17:26:10.803 INFO: Epoch 358: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 17:31:21.984 INFO: Epoch 359: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 17:36:33.162 INFO: Epoch 360: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 17:41:44.280 INFO: Epoch 361: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 17:46:55.467 INFO: Epoch 362: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 17:52:06.756 INFO: Epoch 363: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 17:57:17.887 INFO: Epoch 364: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 18:02:29.267 INFO: Epoch 365: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 18:07:39.852 INFO: Epoch 366: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 18:12:50.587 INFO: Epoch 367: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 18:18:01.167 INFO: Epoch 368: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 18:23:11.836 INFO: Epoch 369: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 18:28:22.741 INFO: Epoch 370: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 18:33:33.376 INFO: Epoch 371: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 18:38:44.376 INFO: Epoch 372: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 18:43:55.021 INFO: Epoch 373: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 18:49:05.814 INFO: Epoch 374: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 18:49:05.815 INFO: Changing loss based on Stage Two Weights
+2024-12-09 18:54:17.165 INFO: Epoch 375: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 18:59:27.634 INFO: Epoch 376: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 19:04:38.642 INFO: Epoch 377: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 19:09:49.885 INFO: Epoch 378: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 19:15:00.714 INFO: Epoch 379: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 19:20:12.012 INFO: Epoch 380: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 19:25:23.019 INFO: Epoch 381: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 19:30:34.385 INFO: Epoch 382: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 19:35:45.012 INFO: Epoch 383: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 19:40:56.277 INFO: Epoch 384: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 19:46:07.430 INFO: Epoch 385: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 19:51:18.658 INFO: Epoch 386: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 19:56:29.628 INFO: Epoch 387: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 20:01:40.988 INFO: Epoch 388: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 20:06:51.542 INFO: Epoch 389: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 20:12:02.710 INFO: Epoch 390: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 20:17:14.040 INFO: Epoch 391: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 20:22:25.408 INFO: Epoch 392: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 20:27:35.885 INFO: Epoch 393: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 20:32:47.076 INFO: Epoch 394: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 20:37:57.707 INFO: Epoch 395: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 20:43:08.688 INFO: Epoch 396: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 20:48:19.360 INFO: Epoch 397: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 20:53:30.582 INFO: Epoch 398: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 20:58:41.904 INFO: Epoch 399: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 21:03:53.166 INFO: Epoch 400: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 21:09:03.643 INFO: Epoch 401: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 21:14:14.251 INFO: Epoch 402: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 21:19:25.331 INFO: Epoch 403: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 21:24:36.618 INFO: Epoch 404: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 21:29:47.815 INFO: Epoch 405: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 21:34:58.962 INFO: Epoch 406: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 21:40:09.470 INFO: Epoch 407: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 21:45:20.740 INFO: Epoch 408: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 21:50:31.361 INFO: Epoch 409: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 21:55:42.206 INFO: Epoch 410: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 22:00:52.994 INFO: Epoch 411: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 22:06:03.578 INFO: Epoch 412: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 22:11:14.786 INFO: Epoch 413: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 22:16:25.991 INFO: Epoch 414: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 22:21:37.216 INFO: Epoch 415: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 22:26:48.551 INFO: Epoch 416: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 22:31:59.801 INFO: Epoch 417: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 22:37:10.510 INFO: Epoch 418: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 22:42:21.793 INFO: Epoch 419: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 22:47:33.141 INFO: Epoch 420: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 22:52:44.427 INFO: Epoch 421: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 22:57:55.392 INFO: Epoch 422: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 23:03:06.642 INFO: Epoch 423: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 23:08:18.084 INFO: Epoch 424: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 23:13:29.308 INFO: Epoch 425: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 23:18:40.347 INFO: Epoch 426: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 23:23:51.795 INFO: Epoch 427: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 23:29:02.962 INFO: Epoch 428: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 23:34:13.570 INFO: Epoch 429: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 23:39:24.852 INFO: Epoch 430: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 23:44:36.182 INFO: Epoch 431: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 23:49:47.468 INFO: Epoch 432: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 23:54:58.661 INFO: Epoch 433: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 00:00:09.968 INFO: Epoch 434: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 00:05:21.238 INFO: Epoch 435: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 00:10:32.561 INFO: Epoch 436: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 00:15:43.869 INFO: Epoch 437: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 00:20:55.207 INFO: Epoch 438: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 00:26:06.462 INFO: Epoch 439: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 00:31:17.043 INFO: Epoch 440: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 00:36:28.044 INFO: Epoch 441: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 00:41:39.211 INFO: Epoch 442: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 00:46:50.077 INFO: Epoch 443: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 00:52:01.235 INFO: Epoch 444: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 00:57:12.501 INFO: Epoch 445: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 01:02:23.094 INFO: Epoch 446: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 01:07:34.369 INFO: Epoch 447: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 01:12:45.545 INFO: Epoch 448: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 01:17:56.756 INFO: Epoch 449: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 01:23:08.004 INFO: Epoch 450: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 01:28:18.999 INFO: Epoch 451: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 01:33:30.316 INFO: Epoch 452: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 01:38:41.454 INFO: Epoch 453: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 01:43:52.599 INFO: Epoch 454: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 01:49:03.224 INFO: Epoch 455: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 01:54:14.150 INFO: Epoch 456: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 01:59:25.418 INFO: Epoch 457: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 02:04:36.571 INFO: Epoch 458: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 02:09:47.499 INFO: Epoch 459: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 02:14:58.675 INFO: Epoch 460: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 02:20:09.927 INFO: Epoch 461: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 02:25:21.119 INFO: Epoch 462: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 02:30:32.434 INFO: Epoch 463: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 02:35:43.810 INFO: Epoch 464: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 02:40:54.457 INFO: Epoch 465: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 02:46:05.680 INFO: Epoch 466: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 02:51:16.190 INFO: Epoch 467: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 02:56:27.152 INFO: Epoch 468: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 03:01:38.434 INFO: Epoch 469: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 03:06:49.625 INFO: Epoch 470: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 03:12:00.906 INFO: Epoch 471: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 03:17:11.974 INFO: Epoch 472: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 03:22:23.342 INFO: Epoch 473: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 03:27:34.628 INFO: Epoch 474: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 03:32:45.937 INFO: Epoch 475: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 03:37:57.093 INFO: Epoch 476: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 03:43:08.394 INFO: Epoch 477: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 03:48:19.673 INFO: Epoch 478: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 03:53:30.857 INFO: Epoch 479: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 03:58:42.096 INFO: Epoch 480: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 04:03:53.414 INFO: Epoch 481: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 04:09:04.746 INFO: Epoch 482: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 04:14:15.286 INFO: Epoch 483: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 04:19:25.749 INFO: Epoch 484: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 04:24:37.138 INFO: Epoch 485: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 04:29:48.371 INFO: Epoch 486: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 04:34:58.961 INFO: Epoch 487: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 04:40:09.589 INFO: Epoch 488: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 04:45:20.156 INFO: Epoch 489: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 04:50:31.512 INFO: Epoch 490: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 04:55:42.722 INFO: Epoch 491: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 05:00:53.383 INFO: Epoch 492: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 05:06:04.779 INFO: Epoch 493: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 05:11:15.937 INFO: Epoch 494: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 05:16:27.044 INFO: Epoch 495: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 05:21:38.315 INFO: Epoch 496: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 05:26:49.455 INFO: Epoch 497: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 05:32:00.888 INFO: Epoch 498: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 05:37:12.337 INFO: Epoch 499: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 05:37:12.338 INFO: Training complete
+2024-12-10 05:37:12.338 INFO: 
+2024-12-10 05:37:12.338 INFO: ===========RESULTS===========
+2024-12-10 05:37:12.338 INFO: Computing metrics for training, validation, and test sets
+2024-12-10 05:37:25.743 INFO: Loading checkpoint: ./checkpoints/MACE_model_run-123_epoch-0.pt
+2024-12-10 05:37:25.799 INFO: Loaded Stage one model from epoch 0 for evaluation
+2024-12-10 05:37:25.800 INFO: Evaluating train_default ...
+2024-12-10 05:39:02.713 INFO: Evaluating valid_default ...
+2024-12-10 05:39:17.574 INFO: Error-table on TRAIN and VALID:
++---------------+---------------------+------------------+-------------------+
+|  config_type  | RMSE E / meV / atom | RMSE F / meV / A | relative F RMSE % |
++---------------+---------------------+------------------+-------------------+
+| train_default |      1104700.0      |          7.6     |    762327857.08   |
+| valid_default |      1104700.0      |          7.6     |    762060003.74   |
++---------------+---------------------+------------------+-------------------+
+2024-12-10 05:39:17.574 INFO: Evaluating Default_Default ...
+2024-12-10 05:39:34.044 INFO: Error-table on TEST:
++-----------------+---------------------+------------------+-------------------+
+|   config_type   | RMSE E / meV / atom | RMSE F / meV / A | relative F RMSE % |
++-----------------+---------------------+------------------+-------------------+
+| Default_Default |      1104700.0      |          7.7     |    774514647.63   |
++-----------------+---------------------+------------------+-------------------+
+2024-12-10 05:39:34.045 INFO: Saving model to checkpoints/MACE_model_run-123.model
+2024-12-10 05:39:34.243 INFO: Compiling model, saving metadata to MACE_model_compiled.model
+2024-12-10 05:39:35.120 INFO: Loading checkpoint: ./checkpoints/MACE_model_run-123_epoch-375_swa.pt
+2024-12-10 05:39:35.224 INFO: Loaded Stage two model from epoch 375 for evaluation
+2024-12-10 05:39:35.224 INFO: Evaluating train_default ...
+2024-12-10 05:41:11.978 INFO: Evaluating valid_default ...
+2024-12-10 05:41:26.774 INFO: Error-table on TRAIN and VALID:
++---------------+---------------------+------------------+-------------------+
+|  config_type  | RMSE E / meV / atom | RMSE F / meV / A | relative F RMSE % |
++---------------+---------------------+------------------+-------------------+
+| train_default |      1104701.4      |          0.0     |      16507.46     |
+| valid_default |      1104701.4      |          0.0     |      16512.63     |
++---------------+---------------------+------------------+-------------------+
+2024-12-10 05:41:26.775 INFO: Evaluating Default_Default ...
+2024-12-10 05:41:43.275 INFO: Error-table on TEST:
++-----------------+---------------------+------------------+-------------------+
+|   config_type   | RMSE E / meV / atom | RMSE F / meV / A | relative F RMSE % |
++-----------------+---------------------+------------------+-------------------+
+| Default_Default |      1104701.4      |          0.0     |      16472.07     |
++-----------------+---------------------+------------------+-------------------+
+2024-12-10 05:41:43.276 INFO: Saving model to checkpoints/MACE_model_run-123_stagetwo.model
+2024-12-10 05:41:43.457 INFO: Compiling model, saving metadata MACE_model_stagetwo_compiled.model
+2024-12-10 05:41:44.099 INFO: Done

ads_0_length_4000/MACE/logs/MACE_model_run-123_debug.log

@@ -0,0 +1,691 @@
+2024-12-08 10:22:45.495 INFO: ===========VERIFYING SETTINGS===========
+2024-12-08 10:22:45.496 INFO: MACE version: 0.3.9
+2024-12-08 10:22:45.496 DEBUG: Configuration: Namespace(config=None, name='MACE_model', seed=123, work_dir='.', log_dir='./logs', model_dir='.', checkpoints_dir='./checkpoints', results_dir='./results', downloads_dir='./downloads', device='cuda', default_dtype='float64', distributed=False, log_level='INFO', error_table='PerAtomRMSE', model='MACE', r_max=5.0, radial_type='bessel', num_radial_basis=8, num_cutoff_basis=5, pair_repulsion=False, distance_transform='None', interaction='RealAgnosticResidualInteractionBlock', interaction_first='RealAgnosticResidualInteractionBlock', max_ell=3, correlation=3, num_interactions=2, MLP_irreps='16x0e', radial_MLP='[64, 64, 64]', hidden_irreps='128x0e + 128x1o', num_channels=128, max_L=1, gate='silu', scaling='rms_forces_scaling', avg_num_neighbors=1, compute_avg_num_neighbors=True, compute_stress=False, compute_forces=True, train_file='../trainset.xyz', valid_file=None, valid_fraction=0.125, test_file='../testset.xyz', test_dir=None, multi_processed_test=False, num_workers=16, pin_memory=True, atomic_numbers=None, mean=None, std=None, statistics_file=None, E0s='{1:-13.663181292231226, 6:-1029.2809654211628, 7:-1484.1187695035828, 8:-2042.0330099956639, 30:-500.123456789}', foundation_filter_elements=True, heads=None, multiheads_finetuning=True, foundation_head=None, weight_pt_head=1.0, num_samples_pt=1000, subselect_pt='random', pt_train_file=None, pt_valid_file=None, keep_isolated_atoms=False, energy_key='REF_energy', forces_key='REF_forces', virials_key='REF_virials', stress_key='REF_stress', dipole_key='REF_dipole', charges_key='REF_charges', loss='weighted', forces_weight=100.0, swa_forces_weight=100.0, energy_weight=1.0, swa_energy_weight=1000.0, virials_weight=1.0, swa_virials_weight=10.0, stress_weight=1.0, swa_stress_weight=10.0, dipole_weight=1.0, swa_dipole_weight=1.0, config_type_weights='{"Default":1.0}', huber_delta=0.01, optimizer='adam', beta=0.9, batch_size=10, valid_batch_size=10, lr=0.0001, swa_lr=0.001, weight_decay=5e-07, amsgrad=True, scheduler='ReduceLROnPlateau', lr_factor=0.8, scheduler_patience=50, lr_scheduler_gamma=0.9993, swa=True, start_swa=375, ema=True, ema_decay=0.99, max_num_epochs=500, patience=2048, foundation_model=None, foundation_model_readout=True, eval_interval=1, keep_checkpoints=False, save_all_checkpoints=False, restart_latest=True, save_cpu=False, clip_grad=10.0, enable_cueq=False, wandb=False, wandb_dir=None, wandb_project='', wandb_entity='', wandb_name='', wandb_log_hypers=['num_channels', 'max_L', 'correlation', 'lr', 'swa_lr', 'weight_decay', 'batch_size', 'max_num_epochs', 'start_swa', 'energy_weight', 'forces_weight'])
+2024-12-08 10:22:45.786 INFO: CUDA version: 12.4, CUDA device: 0
+2024-12-08 10:22:45.878 DEBUG: Popen(['git', 'version'], cwd=/fs/scratch/PAS2490/CMAME/aimd/ads_0_length_4000/MACE, stdin=None, shell=False, universal_newlines=False)
+2024-12-08 10:22:45.886 DEBUG: Popen(['git', 'version'], cwd=/fs/scratch/PAS2490/CMAME/aimd/ads_0_length_4000/MACE, stdin=None, shell=False, universal_newlines=False)
+2024-12-08 10:22:45.897 DEBUG: Error accessing Git repository: /fs/scratch/PAS2490/CMAME/aimd/ads_0_length_4000/MACE
+2024-12-08 10:22:45.897 INFO: ===========LOADING INPUT DATA===========
+2024-12-08 10:22:45.897 INFO: Using heads: ['default']
+2024-12-08 10:22:45.897 INFO: =============    Processing head default     ===========
+2024-12-08 10:22:50.514 INFO: Training set [4000 configs, 0 energy, 4224000 forces] loaded from '../trainset.xyz'
+2024-12-08 10:22:50.517 INFO: Using random 12% of training set for validation with indices saved in: ./valid_indices_123.txt
+2024-12-08 10:22:50.518 INFO: Validaton set contains 500 configurations [0 energy, 528000 forces]
+2024-12-08 10:22:51.092 INFO: Test set (500 configs) loaded from '../testset.xyz':
+2024-12-08 10:22:51.092 INFO: Default_Default: 500 configs, 0 energy, 528000 forces
+2024-12-08 10:22:51.094 INFO: Total number of configurations: train=3500, valid=500, tests=[Default_Default: 500],
+2024-12-08 10:22:51.234 INFO: Atomic Numbers used: [1, 6, 7, 8, 30]
+2024-12-08 10:22:51.234 INFO: Isolated Atomic Energies (E0s) not in training file, using command line argument
+2024-12-08 10:22:51.234 INFO: Atomic Energies used (z: eV) for head default: {1: -13.663181292231226, 6: -1029.2809654211628, 7: -1484.1187695035828, 8: -2042.0330099956639, 30: -500.123456789}
+2024-12-08 10:24:01.983 INFO: Computing average number of neighbors
+2024-12-08 10:24:36.309 INFO: Average number of neighbors: 35.75919642857143
+2024-12-08 10:24:36.309 INFO: During training the following quantities will be reported: energy, forces
+2024-12-08 10:24:36.309 INFO: ===========MODEL DETAILS===========
+2024-12-08 10:24:41.871 WARNING: Standard deviation of the scaling is zero, Changing to no scaling
+2024-12-08 10:24:41.873 INFO: Building model
+2024-12-08 10:24:41.873 INFO: Message passing with 128 channels and max_L=1 (128x0e + 128x1o)
+2024-12-08 10:24:41.873 INFO: 2 layers, each with correlation order: 3 (body order: 4) and spherical harmonics up to: l=3
+2024-12-08 10:24:41.873 INFO: 8 radial and 5 basis functions
+2024-12-08 10:24:41.873 INFO: Radial cutoff: 5.0 A (total receptive field for each atom: 10.0 A)
+2024-12-08 10:24:41.873 INFO: Distance transform for radial basis functions: None
+2024-12-08 10:24:41.873 INFO: Hidden irreps: 128x0e + 128x1o
+2024-12-08 10:24:43.190 DEBUG: ScaleShiftMACE(
+  (node_embedding): LinearNodeEmbeddingBlock(
+    (linear): Linear(5x0e -> 128x0e | 640 weights)
+  )
+  (radial_embedding): RadialEmbeddingBlock(
+    (bessel_fn): BesselBasis(r_max=5.0, num_basis=8, trainable=False)
+    (cutoff_fn): PolynomialCutoff(p=5.0, r_max=5.0)
+  )
+  (spherical_harmonics): SphericalHarmonics()
+  (atomic_energies_fn): AtomicEnergiesBlock(energies=[[-13.6632, -1029.2810, -1484.1188, -2042.0330, -500.1235]])
+  (interactions): ModuleList(
+    (0): RealAgnosticInteractionBlock(
+      (linear_up): Linear(128x0e -> 128x0e | 16384 weights)
+      (conv_tp): TensorProduct(128x0e x 1x0e+1x1o+1x2e+1x3o -> 128x0e+128x1o+128x2e+128x3o | 512 paths | 512 weights)
+      (conv_tp_weights): FullyConnectedNet[8, 64, 64, 64, 512]
+      (linear): Linear(128x0e+128x1o+128x2e+128x3o -> 128x0e+128x1o+128x2e+128x3o | 65536 weights)
+      (skip_tp): FullyConnectedTensorProduct(128x0e+128x1o+128x2e+128x3o x 5x0e -> 128x0e+128x1o+128x2e+128x3o | 327680 paths | 327680 weights)
+      (reshape): reshape_irreps()
+    )
+    (1): RealAgnosticResidualInteractionBlock(
+      (linear_up): Linear(128x0e+128x1o -> 128x0e+128x1o | 32768 weights)
+      (conv_tp): TensorProduct(128x0e+128x1o x 1x0e+1x1o+1x2e+1x3o -> 256x0e+384x1o+384x2e+256x3o | 1280 paths | 1280 weights)
+      (conv_tp_weights): FullyConnectedNet[8, 64, 64, 64, 1280]
+      (linear): Linear(128x0e+128x0e+128x1o+128x1o+128x1o+128x2e+128x2e+128x2e+128x3o+128x3o -> 128x0e+128x1o+128x2e+128x3o | 163840 weights)
+      (skip_tp): FullyConnectedTensorProduct(128x0e+128x1o x 5x0e -> 128x0e | 81920 paths | 81920 weights)
+      (reshape): reshape_irreps()
+    )
+  )
+  (products): ModuleList(
+    (0): EquivariantProductBasisBlock(
+      (symmetric_contractions): SymmetricContraction(
+        (contractions): ModuleList(
+          (0): Contraction(
+            (contractions_weighting): ModuleList(
+              (0-1): 2 x GraphModule()
+            )
+            (contractions_features): ModuleList(
+              (0-1): 2 x GraphModule()
+            )
+            (weights): ParameterList(
+                (0): Parameter containing: [torch.float64 of size 5x4x128 (cuda:0)]
+                (1): Parameter containing: [torch.float64 of size 5x1x128 (cuda:0)]
+            )
+            (graph_opt_main): GraphModule()
+          )
+          (1): Contraction(
+            (contractions_weighting): ModuleList(
+              (0-1): 2 x GraphModule()
+            )
+            (contractions_features): ModuleList(
+              (0-1): 2 x GraphModule()
+            )
+            (weights): ParameterList(
+                (0): Parameter containing: [torch.float64 of size 5x6x128 (cuda:0)]
+                (1): Parameter containing: [torch.float64 of size 5x1x128 (cuda:0)]
+            )
+            (graph_opt_main): GraphModule()
+          )
+        )
+      )
+      (linear): Linear(128x0e+128x1o -> 128x0e+128x1o | 32768 weights)
+    )
+    (1): EquivariantProductBasisBlock(
+      (symmetric_contractions): SymmetricContraction(
+        (contractions): ModuleList(
+          (0): Contraction(
+            (contractions_weighting): ModuleList(
+              (0-1): 2 x GraphModule()
+            )
+            (contractions_features): ModuleList(
+              (0-1): 2 x GraphModule()
+            )
+            (weights): ParameterList(
+                (0): Parameter containing: [torch.float64 of size 5x4x128 (cuda:0)]
+                (1): Parameter containing: [torch.float64 of size 5x1x128 (cuda:0)]
+            )
+            (graph_opt_main): GraphModule()
+          )
+        )
+      )
+      (linear): Linear(128x0e -> 128x0e | 16384 weights)
+    )
+  )
+  (readouts): ModuleList(
+    (0): LinearReadoutBlock(
+      (linear): Linear(128x0e+128x1o -> 1x0e | 128 weights)
+    )
+    (1): NonLinearReadoutBlock(
+      (linear_1): Linear(128x0e -> 16x0e | 2048 weights)
+      (non_linearity): Activation [x] (16x0e -> 16x0e)
+      (linear_2): Linear(16x0e -> 1x0e | 16 weights)
+    )
+  )
+  (scale_shift): ScaleShiftBlock(scale=1.0000, shift=0.0000)
+)
+2024-12-08 10:24:43.192 INFO: Total number of parameters: 945168
+2024-12-08 10:24:43.192 INFO: 
+2024-12-08 10:24:43.192 INFO: ===========OPTIMIZER INFORMATION===========
+2024-12-08 10:24:43.192 INFO: Using ADAM as parameter optimizer
+2024-12-08 10:24:43.192 INFO: Batch size: 10
+2024-12-08 10:24:43.192 INFO: Using Exponential Moving Average with decay: 0.99
+2024-12-08 10:24:43.192 INFO: Number of gradient updates: 175000
+2024-12-08 10:24:43.192 INFO: Learning rate: 0.0001, weight decay: 5e-07
+2024-12-08 10:24:43.192 INFO: WeightedEnergyForcesLoss(energy_weight=1.000, forces_weight=100.000)
+2024-12-08 10:24:43.193 INFO: Stage Two (after 375 epochs) with loss function: WeightedEnergyForcesLoss(energy_weight=1000.000, forces_weight=100.000), with energy weight : 1000.0, forces weight : 100.0 and learning rate : 0.001
+2024-12-08 10:24:43.280 WARNING: Cannot find checkpoint with tag 'MACE_model_run-123' in './checkpoints'
+2024-12-08 10:24:43.285 INFO: Using gradient clipping with tolerance=10.000
+2024-12-08 10:24:43.285 INFO: 
+2024-12-08 10:24:43.285 INFO: ===========TRAINING===========
+2024-12-08 10:24:43.285 INFO: Started training, reporting errors on validation set
+2024-12-08 10:24:43.285 INFO: Loss metrics on validation set
+2024-12-08 10:25:00.059 INFO: Initial: head: default, loss=0.00000000, RMSE_E_per_atom=1104699.90 meV, RMSE_F=    8.12 meV / A
+2024-12-08 10:30:14.487 INFO: Epoch 0: head: default, loss=0.00000000, RMSE_E_per_atom=1104700.01 meV, RMSE_F=    7.62 meV / A
+2024-12-08 10:30:14.489 DEBUG: Saving checkpoint: ./checkpoints/MACE_model_run-123_epoch-0.pt
+2024-12-08 10:35:25.981 INFO: Epoch 1: head: default, loss=0.00000000, RMSE_E_per_atom=1104700.11 meV, RMSE_F=    7.13 meV / A
+2024-12-08 10:40:37.169 INFO: Epoch 2: head: default, loss=0.00000000, RMSE_E_per_atom=1104700.22 meV, RMSE_F=    6.64 meV / A
+2024-12-08 10:45:47.703 INFO: Epoch 3: head: default, loss=0.00000000, RMSE_E_per_atom=1104700.32 meV, RMSE_F=    6.13 meV / A
+2024-12-08 10:50:58.934 INFO: Epoch 4: head: default, loss=0.00000000, RMSE_E_per_atom=1104700.43 meV, RMSE_F=    5.64 meV / A
+2024-12-08 10:56:09.644 INFO: Epoch 5: head: default, loss=0.00000000, RMSE_E_per_atom=1104700.52 meV, RMSE_F=    5.17 meV / A
+2024-12-08 11:01:20.925 INFO: Epoch 6: head: default, loss=0.00000000, RMSE_E_per_atom=1104700.61 meV, RMSE_F=    4.72 meV / A
+2024-12-08 11:06:32.121 INFO: Epoch 7: head: default, loss=0.00000000, RMSE_E_per_atom=1104700.70 meV, RMSE_F=    4.31 meV / A
+2024-12-08 11:11:43.282 INFO: Epoch 8: head: default, loss=0.00000000, RMSE_E_per_atom=1104700.77 meV, RMSE_F=    3.93 meV / A
+2024-12-08 11:16:54.465 INFO: Epoch 9: head: default, loss=0.00000000, RMSE_E_per_atom=1104700.84 meV, RMSE_F=    3.58 meV / A
+2024-12-08 11:22:05.699 INFO: Epoch 10: head: default, loss=0.00000000, RMSE_E_per_atom=1104700.91 meV, RMSE_F=    3.26 meV / A
+2024-12-08 11:27:16.887 INFO: Epoch 11: head: default, loss=0.00000000, RMSE_E_per_atom=1104700.96 meV, RMSE_F=    2.96 meV / A
+2024-12-08 11:32:28.157 INFO: Epoch 12: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.01 meV, RMSE_F=    2.70 meV / A
+2024-12-08 11:37:39.240 INFO: Epoch 13: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.06 meV, RMSE_F=    2.45 meV / A
+2024-12-08 11:42:50.424 INFO: Epoch 14: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.10 meV, RMSE_F=    2.23 meV / A
+2024-12-08 11:48:01.673 INFO: Epoch 15: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.13 meV, RMSE_F=    2.03 meV / A
+2024-12-08 11:53:11.966 INFO: Epoch 16: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.17 meV, RMSE_F=    1.85 meV / A
+2024-12-08 11:58:23.127 INFO: Epoch 17: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.19 meV, RMSE_F=    1.69 meV / A
+2024-12-08 12:03:34.394 INFO: Epoch 18: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.22 meV, RMSE_F=    1.54 meV / A
+2024-12-08 12:08:45.959 INFO: Epoch 19: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.24 meV, RMSE_F=    1.40 meV / A
+2024-12-08 12:13:57.219 INFO: Epoch 20: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.26 meV, RMSE_F=    1.27 meV / A
+2024-12-08 12:19:08.385 INFO: Epoch 21: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.27 meV, RMSE_F=    1.16 meV / A
+2024-12-08 12:24:18.958 INFO: Epoch 22: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.29 meV, RMSE_F=    1.06 meV / A
+2024-12-08 12:29:30.227 INFO: Epoch 23: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.30 meV, RMSE_F=    0.97 meV / A
+2024-12-08 12:34:41.438 INFO: Epoch 24: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.31 meV, RMSE_F=    0.88 meV / A
+2024-12-08 12:39:52.703 INFO: Epoch 25: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.32 meV, RMSE_F=    0.80 meV / A
+2024-12-08 12:45:03.955 INFO: Epoch 26: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.33 meV, RMSE_F=    0.73 meV / A
+2024-12-08 12:50:15.315 INFO: Epoch 27: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.34 meV, RMSE_F=    0.67 meV / A
+2024-12-08 12:55:26.483 INFO: Epoch 28: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.35 meV, RMSE_F=    0.61 meV / A
+2024-12-08 13:00:37.632 INFO: Epoch 29: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.35 meV, RMSE_F=    0.56 meV / A
+2024-12-08 13:05:49.000 INFO: Epoch 30: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.36 meV, RMSE_F=    0.51 meV / A
+2024-12-08 13:10:59.521 INFO: Epoch 31: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.36 meV, RMSE_F=    0.47 meV / A
+2024-12-08 13:16:10.133 INFO: Epoch 32: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.36 meV, RMSE_F=    0.43 meV / A
+2024-12-08 13:21:20.685 INFO: Epoch 33: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.39 meV / A
+2024-12-08 13:26:31.679 INFO: Epoch 34: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.36 meV / A
+2024-12-08 13:31:42.833 INFO: Epoch 35: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.33 meV / A
+2024-12-08 13:36:53.615 INFO: Epoch 36: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.30 meV / A
+2024-12-08 13:42:04.821 INFO: Epoch 37: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.27 meV / A
+2024-12-08 13:47:16.100 INFO: Epoch 38: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.25 meV / A
+2024-12-08 13:52:26.997 INFO: Epoch 39: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.23 meV / A
+2024-12-08 13:57:38.286 INFO: Epoch 40: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.21 meV / A
+2024-12-08 14:02:48.736 INFO: Epoch 41: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.19 meV / A
+2024-12-08 14:07:59.934 INFO: Epoch 42: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.18 meV / A
+2024-12-08 14:13:10.645 INFO: Epoch 43: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.16 meV / A
+2024-12-08 14:18:22.817 INFO: Epoch 44: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.15 meV / A
+2024-12-08 14:23:33.249 INFO: Epoch 45: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.14 meV / A
+2024-12-08 14:28:43.914 INFO: Epoch 46: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.12 meV / A
+2024-12-08 14:33:54.418 INFO: Epoch 47: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.11 meV / A
+2024-12-08 14:39:05.211 INFO: Epoch 48: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.11 meV / A
+2024-12-08 14:44:16.520 INFO: Epoch 49: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.10 meV / A
+2024-12-08 14:49:27.080 INFO: Epoch 50: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.09 meV / A
+2024-12-08 14:54:38.389 INFO: Epoch 51: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.08 meV / A
+2024-12-08 14:59:48.863 INFO: Epoch 52: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.08 meV / A
+2024-12-08 15:04:59.996 INFO: Epoch 53: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.07 meV / A
+2024-12-08 15:10:11.156 INFO: Epoch 54: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.07 meV / A
+2024-12-08 15:15:22.308 INFO: Epoch 55: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.06 meV / A
+2024-12-08 15:20:33.560 INFO: Epoch 56: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.06 meV / A
+2024-12-08 15:25:44.757 INFO: Epoch 57: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.06 meV / A
+2024-12-08 15:30:55.862 INFO: Epoch 58: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.05 meV / A
+2024-12-08 15:36:07.086 INFO: Epoch 59: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.05 meV / A
+2024-12-08 15:41:17.957 INFO: Epoch 60: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.05 meV / A
+2024-12-08 15:46:29.084 INFO: Epoch 61: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.04 meV / A
+2024-12-08 15:51:39.916 INFO: Epoch 62: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.04 meV / A
+2024-12-08 15:56:51.114 INFO: Epoch 63: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.04 meV / A
+2024-12-08 16:02:01.747 INFO: Epoch 64: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.04 meV / A
+2024-12-08 16:07:12.895 INFO: Epoch 65: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.04 meV / A
+2024-12-08 16:12:23.376 INFO: Epoch 66: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.03 meV / A
+2024-12-08 16:17:34.016 INFO: Epoch 67: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.03 meV / A
+2024-12-08 16:22:44.582 INFO: Epoch 68: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.03 meV / A
+2024-12-08 16:27:55.768 INFO: Epoch 69: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.03 meV / A
+2024-12-08 16:33:06.496 INFO: Epoch 70: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.03 meV / A
+2024-12-08 16:38:17.164 INFO: Epoch 71: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.03 meV / A
+2024-12-08 16:43:28.353 INFO: Epoch 72: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.03 meV / A
+2024-12-08 16:48:39.626 INFO: Epoch 73: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 16:53:50.673 INFO: Epoch 74: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 16:59:01.893 INFO: Epoch 75: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 17:04:13.098 INFO: Epoch 76: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 17:09:24.400 INFO: Epoch 77: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 17:14:35.695 INFO: Epoch 78: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 17:19:46.878 INFO: Epoch 79: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 17:24:57.962 INFO: Epoch 80: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 17:30:09.021 INFO: Epoch 81: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 17:35:20.134 INFO: Epoch 82: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 17:40:31.292 INFO: Epoch 83: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 17:45:42.495 INFO: Epoch 84: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 17:50:53.617 INFO: Epoch 85: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 17:56:04.837 INFO: Epoch 86: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 18:01:16.038 INFO: Epoch 87: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 18:06:27.084 INFO: Epoch 88: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 18:11:38.381 INFO: Epoch 89: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 18:16:49.866 INFO: Epoch 90: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 18:22:01.013 INFO: Epoch 91: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 18:27:12.173 INFO: Epoch 92: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 18:32:23.416 INFO: Epoch 93: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 18:37:34.414 INFO: Epoch 94: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 18:42:45.618 INFO: Epoch 95: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 18:47:56.014 INFO: Epoch 96: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 18:53:06.625 INFO: Epoch 97: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 18:58:17.825 INFO: Epoch 98: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 19:03:28.992 INFO: Epoch 99: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 19:08:39.492 INFO: Epoch 100: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 19:13:50.640 INFO: Epoch 101: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 19:19:01.689 INFO: Epoch 102: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 19:24:12.868 INFO: Epoch 103: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 19:29:23.662 INFO: Epoch 104: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 19:34:34.195 INFO: Epoch 105: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 19:39:45.385 INFO: Epoch 106: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 19:44:56.596 INFO: Epoch 107: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 19:50:07.651 INFO: Epoch 108: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 19:55:18.220 INFO: Epoch 109: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 20:00:29.407 INFO: Epoch 110: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 20:05:39.887 INFO: Epoch 111: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 20:10:51.117 INFO: Epoch 112: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 20:16:02.372 INFO: Epoch 113: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 20:21:13.555 INFO: Epoch 114: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 20:26:24.868 INFO: Epoch 115: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 20:31:35.952 INFO: Epoch 116: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 20:36:47.133 INFO: Epoch 117: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 20:41:57.751 INFO: Epoch 118: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 20:47:09.072 INFO: Epoch 119: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 20:52:20.297 INFO: Epoch 120: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 20:57:31.545 INFO: Epoch 121: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 21:02:42.379 INFO: Epoch 122: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 21:07:53.515 INFO: Epoch 123: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 21:13:04.682 INFO: Epoch 124: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 21:18:15.715 INFO: Epoch 125: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 21:23:26.344 INFO: Epoch 126: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 21:28:37.477 INFO: Epoch 127: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 21:33:48.118 INFO: Epoch 128: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 21:38:59.420 INFO: Epoch 129: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 21:44:09.999 INFO: Epoch 130: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 21:49:21.232 INFO: Epoch 131: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 21:54:32.378 INFO: Epoch 132: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 21:59:42.975 INFO: Epoch 133: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 22:04:54.036 INFO: Epoch 134: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 22:10:05.238 INFO: Epoch 135: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 22:15:15.946 INFO: Epoch 136: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 22:20:27.160 INFO: Epoch 137: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 22:25:37.789 INFO: Epoch 138: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 22:30:48.944 INFO: Epoch 139: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 22:36:00.226 INFO: Epoch 140: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 22:41:11.373 INFO: Epoch 141: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 22:46:22.508 INFO: Epoch 142: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 22:51:33.715 INFO: Epoch 143: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 22:56:44.473 INFO: Epoch 144: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 23:01:55.279 INFO: Epoch 145: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 23:07:06.757 INFO: Epoch 146: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 23:12:17.268 INFO: Epoch 147: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 23:17:27.720 INFO: Epoch 148: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 23:22:38.486 INFO: Epoch 149: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 23:27:49.671 INFO: Epoch 150: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 23:33:00.786 INFO: Epoch 151: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 23:38:11.998 INFO: Epoch 152: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 23:43:23.157 INFO: Epoch 153: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 23:48:34.429 INFO: Epoch 154: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 23:53:45.795 INFO: Epoch 155: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 23:58:57.023 INFO: Epoch 156: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 00:04:08.280 INFO: Epoch 157: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 00:09:19.466 INFO: Epoch 158: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 00:14:30.666 INFO: Epoch 159: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 00:19:41.847 INFO: Epoch 160: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 00:24:52.970 INFO: Epoch 161: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 00:30:03.822 INFO: Epoch 162: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 00:35:15.135 INFO: Epoch 163: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 00:40:26.283 INFO: Epoch 164: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 00:45:37.439 INFO: Epoch 165: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 00:50:48.672 INFO: Epoch 166: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 00:55:59.931 INFO: Epoch 167: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 01:01:11.218 INFO: Epoch 168: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 01:06:22.479 INFO: Epoch 169: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 01:11:32.960 INFO: Epoch 170: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 01:16:44.273 INFO: Epoch 171: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 01:21:55.483 INFO: Epoch 172: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 01:27:06.117 INFO: Epoch 173: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 01:32:17.420 INFO: Epoch 174: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 01:37:28.110 INFO: Epoch 175: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 01:42:38.790 INFO: Epoch 176: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 01:47:50.037 INFO: Epoch 177: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 01:53:00.572 INFO: Epoch 178: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 01:58:11.882 INFO: Epoch 179: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 02:03:23.208 INFO: Epoch 180: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 02:08:34.267 INFO: Epoch 181: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 02:13:44.878 INFO: Epoch 182: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 02:18:56.135 INFO: Epoch 183: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 02:24:07.289 INFO: Epoch 184: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 02:29:18.498 INFO: Epoch 185: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 02:34:29.743 INFO: Epoch 186: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 02:39:40.893 INFO: Epoch 187: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 02:44:52.096 INFO: Epoch 188: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 02:50:03.083 INFO: Epoch 189: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 02:55:13.768 INFO: Epoch 190: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 03:00:25.025 INFO: Epoch 191: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 03:05:36.163 INFO: Epoch 192: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 03:10:47.315 INFO: Epoch 193: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 03:15:58.560 INFO: Epoch 194: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 03:21:09.817 INFO: Epoch 195: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 03:26:21.007 INFO: Epoch 196: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 03:31:32.272 INFO: Epoch 197: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 03:36:43.229 INFO: Epoch 198: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 03:41:54.446 INFO: Epoch 199: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 03:47:05.478 INFO: Epoch 200: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 03:52:16.703 INFO: Epoch 201: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 03:57:27.955 INFO: Epoch 202: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 04:02:38.725 INFO: Epoch 203: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 04:07:49.997 INFO: Epoch 204: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 04:13:01.173 INFO: Epoch 205: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 04:18:11.853 INFO: Epoch 206: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 04:23:23.215 INFO: Epoch 207: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 04:28:33.687 INFO: Epoch 208: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 04:33:44.887 INFO: Epoch 209: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 04:38:56.191 INFO: Epoch 210: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 04:44:07.488 INFO: Epoch 211: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 04:49:18.521 INFO: Epoch 212: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 04:54:29.690 INFO: Epoch 213: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 04:59:41.084 INFO: Epoch 214: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 05:04:52.462 INFO: Epoch 215: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 05:10:03.722 INFO: Epoch 216: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 05:15:14.283 INFO: Epoch 217: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 05:20:24.911 INFO: Epoch 218: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 05:25:36.091 INFO: Epoch 219: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 05:30:46.779 INFO: Epoch 220: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 05:35:58.010 INFO: Epoch 221: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 05:41:08.618 INFO: Epoch 222: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 05:46:19.899 INFO: Epoch 223: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 05:51:30.849 INFO: Epoch 224: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 05:56:41.520 INFO: Epoch 225: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 06:01:52.713 INFO: Epoch 226: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 06:07:03.961 INFO: Epoch 227: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 06:12:14.655 INFO: Epoch 228: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 06:17:25.937 INFO: Epoch 229: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 06:22:37.037 INFO: Epoch 230: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 06:27:48.198 INFO: Epoch 231: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 06:32:58.733 INFO: Epoch 232: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 06:38:09.951 INFO: Epoch 233: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 06:43:20.479 INFO: Epoch 234: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 06:48:31.099 INFO: Epoch 235: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 06:53:41.816 INFO: Epoch 236: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 06:58:52.890 INFO: Epoch 237: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 07:04:04.172 INFO: Epoch 238: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 07:09:15.426 INFO: Epoch 239: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 07:14:25.942 INFO: Epoch 240: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 07:19:37.213 INFO: Epoch 241: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 07:24:48.314 INFO: Epoch 242: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 07:29:59.523 INFO: Epoch 243: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 07:35:10.341 INFO: Epoch 244: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 07:40:21.333 INFO: Epoch 245: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 07:45:32.499 INFO: Epoch 246: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 07:50:43.672 INFO: Epoch 247: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 07:55:54.921 INFO: Epoch 248: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 08:01:06.067 INFO: Epoch 249: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 08:06:17.164 INFO: Epoch 250: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 08:11:28.411 INFO: Epoch 251: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 08:16:39.699 INFO: Epoch 252: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 08:21:50.357 INFO: Epoch 253: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 08:27:01.653 INFO: Epoch 254: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 08:32:12.891 INFO: Epoch 255: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 08:37:24.104 INFO: Epoch 256: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 08:42:35.355 INFO: Epoch 257: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 08:47:46.571 INFO: Epoch 258: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 08:52:57.739 INFO: Epoch 259: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 08:58:08.276 INFO: Epoch 260: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 09:03:19.568 INFO: Epoch 261: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 09:08:30.147 INFO: Epoch 262: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 09:13:41.400 INFO: Epoch 263: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 09:18:52.601 INFO: Epoch 264: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 09:24:03.338 INFO: Epoch 265: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 09:29:14.525 INFO: Epoch 266: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 09:34:25.707 INFO: Epoch 267: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 09:39:37.047 INFO: Epoch 268: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 09:44:48.289 INFO: Epoch 269: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 09:49:58.710 INFO: Epoch 270: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 09:55:09.960 INFO: Epoch 271: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 10:00:21.231 INFO: Epoch 272: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 10:05:32.417 INFO: Epoch 273: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 10:10:43.489 INFO: Epoch 274: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 10:15:54.660 INFO: Epoch 275: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 10:21:05.617 INFO: Epoch 276: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 10:26:16.986 INFO: Epoch 277: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 10:31:27.853 INFO: Epoch 278: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 10:36:39.086 INFO: Epoch 279: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 10:41:50.329 INFO: Epoch 280: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 10:47:01.443 INFO: Epoch 281: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 10:52:12.426 INFO: Epoch 282: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 10:57:23.616 INFO: Epoch 283: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 11:02:34.186 INFO: Epoch 284: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 11:07:44.909 INFO: Epoch 285: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 11:12:56.147 INFO: Epoch 286: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 11:18:07.328 INFO: Epoch 287: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 11:23:18.588 INFO: Epoch 288: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 11:28:29.807 INFO: Epoch 289: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 11:33:40.758 INFO: Epoch 290: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 11:38:51.314 INFO: Epoch 291: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 11:44:02.085 INFO: Epoch 292: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 11:49:12.588 INFO: Epoch 293: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 11:54:23.881 INFO: Epoch 294: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 11:59:35.094 INFO: Epoch 295: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 12:04:46.304 INFO: Epoch 296: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 12:09:57.055 INFO: Epoch 297: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 12:15:08.315 INFO: Epoch 298: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 12:20:19.494 INFO: Epoch 299: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 12:25:30.572 INFO: Epoch 300: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 12:30:41.741 INFO: Epoch 301: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 12:35:52.883 INFO: Epoch 302: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 12:41:04.064 INFO: Epoch 303: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 12:46:14.962 INFO: Epoch 304: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 12:51:26.138 INFO: Epoch 305: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 12:56:37.311 INFO: Epoch 306: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 13:01:48.744 INFO: Epoch 307: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 13:06:59.943 INFO: Epoch 308: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 13:12:11.114 INFO: Epoch 309: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 13:17:21.847 INFO: Epoch 310: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 13:22:32.532 INFO: Epoch 311: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 13:27:43.466 INFO: Epoch 312: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 13:32:54.024 INFO: Epoch 313: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 13:38:05.240 INFO: Epoch 314: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 13:43:16.421 INFO: Epoch 315: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 13:48:27.051 INFO: Epoch 316: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 13:53:37.925 INFO: Epoch 317: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 13:58:48.782 INFO: Epoch 318: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 14:03:59.387 INFO: Epoch 319: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 14:09:10.458 INFO: Epoch 320: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 14:14:21.818 INFO: Epoch 321: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 14:19:32.975 INFO: Epoch 322: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 14:24:44.129 INFO: Epoch 323: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 14:29:55.334 INFO: Epoch 324: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 14:35:05.842 INFO: Epoch 325: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 14:40:17.048 INFO: Epoch 326: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 14:45:28.428 INFO: Epoch 327: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 14:50:39.645 INFO: Epoch 328: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 14:55:50.888 INFO: Epoch 329: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 15:01:01.915 INFO: Epoch 330: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 15:06:12.807 INFO: Epoch 331: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 15:11:23.379 INFO: Epoch 332: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 15:16:34.019 INFO: Epoch 333: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 15:21:45.335 INFO: Epoch 334: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 15:26:56.591 INFO: Epoch 335: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 15:32:07.175 INFO: Epoch 336: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 15:37:18.355 INFO: Epoch 337: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 15:42:29.638 INFO: Epoch 338: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 15:47:40.903 INFO: Epoch 339: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 15:52:52.247 INFO: Epoch 340: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 15:58:02.855 INFO: Epoch 341: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 16:03:13.897 INFO: Epoch 342: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 16:08:25.260 INFO: Epoch 343: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 16:13:36.471 INFO: Epoch 344: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 16:18:46.985 INFO: Epoch 345: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 16:23:58.262 INFO: Epoch 346: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 16:29:08.935 INFO: Epoch 347: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 16:34:19.463 INFO: Epoch 348: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 16:39:30.021 INFO: Epoch 349: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 16:44:41.230 INFO: Epoch 350: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 16:49:52.226 INFO: Epoch 351: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 16:55:03.477 INFO: Epoch 352: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 17:00:14.677 INFO: Epoch 353: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 17:05:25.890 INFO: Epoch 354: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 17:10:37.159 INFO: Epoch 355: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 17:15:48.363 INFO: Epoch 356: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 17:20:59.540 INFO: Epoch 357: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 17:26:10.803 INFO: Epoch 358: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 17:31:21.984 INFO: Epoch 359: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 17:36:33.162 INFO: Epoch 360: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 17:41:44.280 INFO: Epoch 361: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 17:46:55.467 INFO: Epoch 362: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 17:52:06.756 INFO: Epoch 363: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 17:57:17.887 INFO: Epoch 364: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 18:02:29.267 INFO: Epoch 365: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 18:07:39.852 INFO: Epoch 366: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 18:12:50.587 INFO: Epoch 367: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 18:18:01.167 INFO: Epoch 368: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 18:23:11.836 INFO: Epoch 369: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 18:28:22.741 INFO: Epoch 370: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 18:33:33.376 INFO: Epoch 371: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 18:38:44.376 INFO: Epoch 372: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 18:43:55.021 INFO: Epoch 373: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 18:49:05.814 INFO: Epoch 374: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 18:49:05.815 INFO: Changing loss based on Stage Two Weights
+2024-12-09 18:54:17.165 INFO: Epoch 375: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 18:54:17.167 DEBUG: Saving checkpoint: ./checkpoints/MACE_model_run-123_epoch-375_swa.pt
+2024-12-09 18:59:27.634 INFO: Epoch 376: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 19:04:38.642 INFO: Epoch 377: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 19:09:49.885 INFO: Epoch 378: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 19:15:00.714 INFO: Epoch 379: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 19:20:12.012 INFO: Epoch 380: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 19:25:23.019 INFO: Epoch 381: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 19:30:34.385 INFO: Epoch 382: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 19:35:45.012 INFO: Epoch 383: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 19:40:56.277 INFO: Epoch 384: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 19:46:07.430 INFO: Epoch 385: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 19:51:18.658 INFO: Epoch 386: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 19:56:29.628 INFO: Epoch 387: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 20:01:40.988 INFO: Epoch 388: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 20:06:51.542 INFO: Epoch 389: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 20:12:02.710 INFO: Epoch 390: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 20:17:14.040 INFO: Epoch 391: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 20:22:25.408 INFO: Epoch 392: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 20:27:35.885 INFO: Epoch 393: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 20:32:47.076 INFO: Epoch 394: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 20:37:57.707 INFO: Epoch 395: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 20:43:08.688 INFO: Epoch 396: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 20:48:19.360 INFO: Epoch 397: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 20:53:30.582 INFO: Epoch 398: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 20:58:41.904 INFO: Epoch 399: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 21:03:53.166 INFO: Epoch 400: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 21:09:03.643 INFO: Epoch 401: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 21:14:14.251 INFO: Epoch 402: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 21:19:25.331 INFO: Epoch 403: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 21:24:36.618 INFO: Epoch 404: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 21:29:47.815 INFO: Epoch 405: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 21:34:58.962 INFO: Epoch 406: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 21:40:09.470 INFO: Epoch 407: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 21:45:20.740 INFO: Epoch 408: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 21:50:31.361 INFO: Epoch 409: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 21:55:42.206 INFO: Epoch 410: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 22:00:52.994 INFO: Epoch 411: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 22:06:03.578 INFO: Epoch 412: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 22:11:14.786 INFO: Epoch 413: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 22:16:25.991 INFO: Epoch 414: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 22:21:37.216 INFO: Epoch 415: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 22:26:48.551 INFO: Epoch 416: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 22:31:59.801 INFO: Epoch 417: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 22:37:10.510 INFO: Epoch 418: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 22:42:21.793 INFO: Epoch 419: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 22:47:33.141 INFO: Epoch 420: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 22:52:44.427 INFO: Epoch 421: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 22:57:55.392 INFO: Epoch 422: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 23:03:06.642 INFO: Epoch 423: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 23:08:18.084 INFO: Epoch 424: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 23:13:29.308 INFO: Epoch 425: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 23:18:40.347 INFO: Epoch 426: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 23:23:51.795 INFO: Epoch 427: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 23:29:02.962 INFO: Epoch 428: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 23:34:13.570 INFO: Epoch 429: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 23:39:24.852 INFO: Epoch 430: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 23:44:36.182 INFO: Epoch 431: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 23:49:47.468 INFO: Epoch 432: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 23:54:58.661 INFO: Epoch 433: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 00:00:09.968 INFO: Epoch 434: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 00:05:21.238 INFO: Epoch 435: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 00:10:32.561 INFO: Epoch 436: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 00:15:43.869 INFO: Epoch 437: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 00:20:55.207 INFO: Epoch 438: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 00:26:06.462 INFO: Epoch 439: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 00:31:17.043 INFO: Epoch 440: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 00:36:28.044 INFO: Epoch 441: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 00:41:39.211 INFO: Epoch 442: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 00:46:50.077 INFO: Epoch 443: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 00:52:01.235 INFO: Epoch 444: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 00:57:12.501 INFO: Epoch 445: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 01:02:23.094 INFO: Epoch 446: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 01:07:34.369 INFO: Epoch 447: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 01:12:45.545 INFO: Epoch 448: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 01:17:56.756 INFO: Epoch 449: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 01:23:08.004 INFO: Epoch 450: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 01:28:18.999 INFO: Epoch 451: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 01:33:30.316 INFO: Epoch 452: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 01:38:41.454 INFO: Epoch 453: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 01:43:52.599 INFO: Epoch 454: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 01:49:03.224 INFO: Epoch 455: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 01:54:14.150 INFO: Epoch 456: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 01:59:25.418 INFO: Epoch 457: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 02:04:36.571 INFO: Epoch 458: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 02:09:47.499 INFO: Epoch 459: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 02:14:58.675 INFO: Epoch 460: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 02:20:09.927 INFO: Epoch 461: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 02:25:21.119 INFO: Epoch 462: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 02:30:32.434 INFO: Epoch 463: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 02:35:43.810 INFO: Epoch 464: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 02:40:54.457 INFO: Epoch 465: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 02:46:05.680 INFO: Epoch 466: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 02:51:16.190 INFO: Epoch 467: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 02:56:27.152 INFO: Epoch 468: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 03:01:38.434 INFO: Epoch 469: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 03:06:49.625 INFO: Epoch 470: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 03:12:00.906 INFO: Epoch 471: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 03:17:11.974 INFO: Epoch 472: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 03:22:23.342 INFO: Epoch 473: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 03:27:34.628 INFO: Epoch 474: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 03:32:45.937 INFO: Epoch 475: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 03:37:57.093 INFO: Epoch 476: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 03:43:08.394 INFO: Epoch 477: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 03:48:19.673 INFO: Epoch 478: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 03:53:30.857 INFO: Epoch 479: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 03:58:42.096 INFO: Epoch 480: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 04:03:53.414 INFO: Epoch 481: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 04:09:04.746 INFO: Epoch 482: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 04:14:15.286 INFO: Epoch 483: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 04:19:25.749 INFO: Epoch 484: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 04:24:37.138 INFO: Epoch 485: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 04:29:48.371 INFO: Epoch 486: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 04:34:58.961 INFO: Epoch 487: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 04:40:09.589 INFO: Epoch 488: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 04:45:20.156 INFO: Epoch 489: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 04:50:31.512 INFO: Epoch 490: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 04:55:42.722 INFO: Epoch 491: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 05:00:53.383 INFO: Epoch 492: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 05:06:04.779 INFO: Epoch 493: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 05:11:15.937 INFO: Epoch 494: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 05:16:27.044 INFO: Epoch 495: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 05:21:38.315 INFO: Epoch 496: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 05:26:49.455 INFO: Epoch 497: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 05:32:00.888 INFO: Epoch 498: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 05:37:12.337 INFO: Epoch 499: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 05:37:12.338 INFO: Training complete
+2024-12-10 05:37:12.338 INFO: 
+2024-12-10 05:37:12.338 INFO: ===========RESULTS===========
+2024-12-10 05:37:12.338 INFO: Computing metrics for training, validation, and test sets
+2024-12-10 05:37:25.743 INFO: Loading checkpoint: ./checkpoints/MACE_model_run-123_epoch-0.pt
+2024-12-10 05:37:25.799 INFO: Loaded Stage one model from epoch 0 for evaluation
+2024-12-10 05:37:25.800 INFO: Evaluating train_default ...
+2024-12-10 05:39:02.713 INFO: Evaluating valid_default ...
+2024-12-10 05:39:17.574 INFO: Error-table on TRAIN and VALID:
++---------------+---------------------+------------------+-------------------+
+|  config_type  | RMSE E / meV / atom | RMSE F / meV / A | relative F RMSE % |
++---------------+---------------------+------------------+-------------------+
+| train_default |      1104700.0      |          7.6     |    762327857.08   |
+| valid_default |      1104700.0      |          7.6     |    762060003.74   |
++---------------+---------------------+------------------+-------------------+
+2024-12-10 05:39:17.574 INFO: Evaluating Default_Default ...
+2024-12-10 05:39:34.044 INFO: Error-table on TEST:
++-----------------+---------------------+------------------+-------------------+
+|   config_type   | RMSE E / meV / atom | RMSE F / meV / A | relative F RMSE % |
++-----------------+---------------------+------------------+-------------------+
+| Default_Default |      1104700.0      |          7.7     |    774514647.63   |
++-----------------+---------------------+------------------+-------------------+
+2024-12-10 05:39:34.045 INFO: Saving model to checkpoints/MACE_model_run-123.model
+2024-12-10 05:39:34.243 INFO: Compiling model, saving metadata to MACE_model_compiled.model
+2024-12-10 05:39:35.120 INFO: Loading checkpoint: ./checkpoints/MACE_model_run-123_epoch-375_swa.pt
+2024-12-10 05:39:35.224 INFO: Loaded Stage two model from epoch 375 for evaluation
+2024-12-10 05:39:35.224 INFO: Evaluating train_default ...
+2024-12-10 05:41:11.978 INFO: Evaluating valid_default ...
+2024-12-10 05:41:26.774 INFO: Error-table on TRAIN and VALID:
++---------------+---------------------+------------------+-------------------+
+|  config_type  | RMSE E / meV / atom | RMSE F / meV / A | relative F RMSE % |
++---------------+---------------------+------------------+-------------------+
+| train_default |      1104701.4      |          0.0     |      16507.46     |
+| valid_default |      1104701.4      |          0.0     |      16512.63     |
++---------------+---------------------+------------------+-------------------+
+2024-12-10 05:41:26.775 INFO: Evaluating Default_Default ...
+2024-12-10 05:41:43.275 INFO: Error-table on TEST:
++-----------------+---------------------+------------------+-------------------+
+|   config_type   | RMSE E / meV / atom | RMSE F / meV / A | relative F RMSE % |
++-----------------+---------------------+------------------+-------------------+
+| Default_Default |      1104701.4      |          0.0     |      16472.07     |
++-----------------+---------------------+------------------+-------------------+
+2024-12-10 05:41:43.276 INFO: Saving model to checkpoints/MACE_model_run-123_stagetwo.model
+2024-12-10 05:41:43.457 INFO: Compiling model, saving metadata MACE_model_stagetwo_compiled.model
+2024-12-10 05:41:44.099 INFO: Done

ads_0_length_4000/MACE/mace.sh

@@ -0,0 +1,69 @@
+#!/bin/bash
+
+#SBATCH --job-name=m_0_4k          # 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=50:00:00             # 作业运行时间限制
+
+#SBATCH --mail-type=BEGIN,END,FAIL
+#SBATCH --mail-user=uceckz0@ucl.ac.uk
+
+
+source $HOME/miniconda3/etc/profile.d/conda.sh
+conda activate mace_env
+
+
+
+convert_to_seconds() {
+    date -d "${1//_/ }" +%s
+}
+
+start_time=$(date +%Y-%m-%d_%H:%M:%S)
+echo "Train start time: $start_time"
+
+
+
+
+mace_run_train \
+    --name="MACE_model" \
+    --train_file="../trainset.xyz" \
+    --num_workers=16 \
+    --valid_fraction=0.125 \
+    --test_file="../testset.xyz" \
+    --config_type_weights='{"Default":1.0}' \
+    --E0s='{1:-13.663181292231226, 6:-1029.2809654211628, 7:-1484.1187695035828, 8:-2042.0330099956639, 30:-500.123456789}' \
+    --model="MACE" \
+    --hidden_irreps='128x0e + 128x1o' \
+    --r_max=5.0 \
+    --batch_size=10 \
+    --lr=0.0001 \
+    --max_num_epochs=500 \
+    --swa \
+    --ema \
+    --ema_decay=0.99 \
+    --amsgrad \
+    --restart_latest \
+    --device=cuda \
+
+
+
+
+
+end_time=$(date +%Y-%m-%d_%H:%M:%S)
+echo "Train end time: $end_time"
+
+start_seconds=$(convert_to_seconds "$start_time")
+end_seconds=$(convert_to_seconds "$end_time")
+time_difference=$((end_seconds - start_seconds))
+
+echo "Training duration: $time_difference seconds"
+
+duration_h=$((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"

ads_0_length_4000/MACE/slurm-257519.out

@@ -0,0 +1,626 @@
+Train start time: 2024-12-08_10:22:38
+/users/PAS2490/marcusshen/miniconda3/envs/mace_env/lib/python3.10/site-packages/e3nn/o3/_wigner.py:10: FutureWarning: You are using `torch.load` with `weights_only=False` (the current default value), which uses the default pickle module implicitly. It is possible to construct malicious pickle data which will execute arbitrary code during unpickling (See https://github.com/pytorch/pytorch/blob/main/SECURITY.md#untrusted-models for more details). In a future release, the default value for `weights_only` will be flipped to `True`. This limits the functions that could be executed during unpickling. Arbitrary objects will no longer be allowed to be loaded via this mode unless they are explicitly allowlisted by the user via `torch.serialization.add_safe_globals`. We recommend you start setting `weights_only=True` for any use case where you don't have full control of the loaded file. Please open an issue on GitHub for any issues related to this experimental feature.
+  _Jd, _W3j_flat, _W3j_indices = torch.load(os.path.join(os.path.dirname(__file__), 'constants.pt'))
+2024-12-08 10:22:45.495 INFO: ===========VERIFYING SETTINGS===========
+2024-12-08 10:22:45.496 INFO: MACE version: 0.3.9
+2024-12-08 10:22:45.786 INFO: CUDA version: 12.4, CUDA device: 0
+2024-12-08 10:22:45.897 INFO: ===========LOADING INPUT DATA===========
+2024-12-08 10:22:45.897 INFO: Using heads: ['default']
+2024-12-08 10:22:45.897 INFO: =============    Processing head default     ===========
+2024-12-08 10:22:50.514 INFO: Training set [4000 configs, 0 energy, 4224000 forces] loaded from '../trainset.xyz'
+2024-12-08 10:22:50.517 INFO: Using random 12% of training set for validation with indices saved in: ./valid_indices_123.txt
+2024-12-08 10:22:50.518 INFO: Validaton set contains 500 configurations [0 energy, 528000 forces]
+2024-12-08 10:22:51.092 INFO: Test set (500 configs) loaded from '../testset.xyz':
+2024-12-08 10:22:51.092 INFO: Default_Default: 500 configs, 0 energy, 528000 forces
+2024-12-08 10:22:51.094 INFO: Total number of configurations: train=3500, valid=500, tests=[Default_Default: 500],
+2024-12-08 10:22:51.234 INFO: Atomic Numbers used: [1, 6, 7, 8, 30]
+2024-12-08 10:22:51.234 INFO: Isolated Atomic Energies (E0s) not in training file, using command line argument
+2024-12-08 10:22:51.234 INFO: Atomic Energies used (z: eV) for head default: {1: -13.663181292231226, 6: -1029.2809654211628, 7: -1484.1187695035828, 8: -2042.0330099956639, 30: -500.123456789}
+2024-12-08 10:24:01.983 INFO: Computing average number of neighbors
+2024-12-08 10:24:36.309 INFO: Average number of neighbors: 35.75919642857143
+2024-12-08 10:24:36.309 INFO: During training the following quantities will be reported: energy, forces
+2024-12-08 10:24:36.309 INFO: ===========MODEL DETAILS===========
+2024-12-08 10:24:41.871 WARNING: Standard deviation of the scaling is zero, Changing to no scaling
+2024-12-08 10:24:41.873 INFO: Building model
+2024-12-08 10:24:41.873 INFO: Message passing with 128 channels and max_L=1 (128x0e + 128x1o)
+2024-12-08 10:24:41.873 INFO: 2 layers, each with correlation order: 3 (body order: 4) and spherical harmonics up to: l=3
+2024-12-08 10:24:41.873 INFO: 8 radial and 5 basis functions
+2024-12-08 10:24:41.873 INFO: Radial cutoff: 5.0 A (total receptive field for each atom: 10.0 A)
+2024-12-08 10:24:41.873 INFO: Distance transform for radial basis functions: None
+2024-12-08 10:24:41.873 INFO: Hidden irreps: 128x0e + 128x1o
+/users/PAS2490/marcusshen/miniconda3/envs/mace_env/lib/python3.10/site-packages/torch/jit/_check.py:178: UserWarning: The TorchScript type system doesn't support instance-level annotations on empty non-base types in `__init__`. Instead, either 1) use a type annotation in the class body, or 2) wrap the type in `torch.jit.Attribute`.
+  warnings.warn(
+/users/PAS2490/marcusshen/miniconda3/envs/mace_env/lib/python3.10/site-packages/torch/jit/_check.py:178: UserWarning: The TorchScript type system doesn't support instance-level annotations on empty non-base types in `__init__`. Instead, either 1) use a type annotation in the class body, or 2) wrap the type in `torch.jit.Attribute`.
+  warnings.warn(
+/users/PAS2490/marcusshen/miniconda3/envs/mace_env/lib/python3.10/site-packages/torch/jit/_check.py:178: UserWarning: The TorchScript type system doesn't support instance-level annotations on empty non-base types in `__init__`. Instead, either 1) use a type annotation in the class body, or 2) wrap the type in `torch.jit.Attribute`.
+  warnings.warn(
+/users/PAS2490/marcusshen/miniconda3/envs/mace_env/lib/python3.10/site-packages/torch/jit/_check.py:178: UserWarning: The TorchScript type system doesn't support instance-level annotations on empty non-base types in `__init__`. Instead, either 1) use a type annotation in the class body, or 2) wrap the type in `torch.jit.Attribute`.
+  warnings.warn(
+/users/PAS2490/marcusshen/miniconda3/envs/mace_env/lib/python3.10/site-packages/torch/jit/_check.py:178: UserWarning: The TorchScript type system doesn't support instance-level annotations on empty non-base types in `__init__`. Instead, either 1) use a type annotation in the class body, or 2) wrap the type in `torch.jit.Attribute`.
+  warnings.warn(
+/users/PAS2490/marcusshen/miniconda3/envs/mace_env/lib/python3.10/site-packages/torch/jit/_check.py:178: UserWarning: The TorchScript type system doesn't support instance-level annotations on empty non-base types in `__init__`. Instead, either 1) use a type annotation in the class body, or 2) wrap the type in `torch.jit.Attribute`.
+  warnings.warn(
+/users/PAS2490/marcusshen/miniconda3/envs/mace_env/lib/python3.10/site-packages/torch/jit/_check.py:178: UserWarning: The TorchScript type system doesn't support instance-level annotations on empty non-base types in `__init__`. Instead, either 1) use a type annotation in the class body, or 2) wrap the type in `torch.jit.Attribute`.
+  warnings.warn(
+/users/PAS2490/marcusshen/miniconda3/envs/mace_env/lib/python3.10/site-packages/torch/jit/_check.py:178: UserWarning: The TorchScript type system doesn't support instance-level annotations on empty non-base types in `__init__`. Instead, either 1) use a type annotation in the class body, or 2) wrap the type in `torch.jit.Attribute`.
+  warnings.warn(
+/users/PAS2490/marcusshen/miniconda3/envs/mace_env/lib/python3.10/site-packages/torch/jit/_check.py:178: UserWarning: The TorchScript type system doesn't support instance-level annotations on empty non-base types in `__init__`. Instead, either 1) use a type annotation in the class body, or 2) wrap the type in `torch.jit.Attribute`.
+  warnings.warn(
+/users/PAS2490/marcusshen/miniconda3/envs/mace_env/lib/python3.10/site-packages/torch/jit/_check.py:178: UserWarning: The TorchScript type system doesn't support instance-level annotations on empty non-base types in `__init__`. Instead, either 1) use a type annotation in the class body, or 2) wrap the type in `torch.jit.Attribute`.
+  warnings.warn(
+/users/PAS2490/marcusshen/miniconda3/envs/mace_env/lib/python3.10/site-packages/torch/jit/_check.py:178: UserWarning: The TorchScript type system doesn't support instance-level annotations on empty non-base types in `__init__`. Instead, either 1) use a type annotation in the class body, or 2) wrap the type in `torch.jit.Attribute`.
+  warnings.warn(
+/users/PAS2490/marcusshen/miniconda3/envs/mace_env/lib/python3.10/site-packages/torch/jit/_check.py:178: UserWarning: The TorchScript type system doesn't support instance-level annotations on empty non-base types in `__init__`. Instead, either 1) use a type annotation in the class body, or 2) wrap the type in `torch.jit.Attribute`.
+  warnings.warn(
+/users/PAS2490/marcusshen/miniconda3/envs/mace_env/lib/python3.10/site-packages/torch/jit/_check.py:178: UserWarning: The TorchScript type system doesn't support instance-level annotations on empty non-base types in `__init__`. Instead, either 1) use a type annotation in the class body, or 2) wrap the type in `torch.jit.Attribute`.
+  warnings.warn(
+/users/PAS2490/marcusshen/miniconda3/envs/mace_env/lib/python3.10/site-packages/torch/jit/_check.py:178: UserWarning: The TorchScript type system doesn't support instance-level annotations on empty non-base types in `__init__`. Instead, either 1) use a type annotation in the class body, or 2) wrap the type in `torch.jit.Attribute`.
+  warnings.warn(
+2024-12-08 10:24:43.192 INFO: Total number of parameters: 945168
+2024-12-08 10:24:43.192 INFO: 
+2024-12-08 10:24:43.192 INFO: ===========OPTIMIZER INFORMATION===========
+2024-12-08 10:24:43.192 INFO: Using ADAM as parameter optimizer
+2024-12-08 10:24:43.192 INFO: Batch size: 10
+2024-12-08 10:24:43.192 INFO: Using Exponential Moving Average with decay: 0.99
+2024-12-08 10:24:43.192 INFO: Number of gradient updates: 175000
+2024-12-08 10:24:43.192 INFO: Learning rate: 0.0001, weight decay: 5e-07
+2024-12-08 10:24:43.192 INFO: WeightedEnergyForcesLoss(energy_weight=1.000, forces_weight=100.000)
+2024-12-08 10:24:43.193 INFO: Stage Two (after 375 epochs) with loss function: WeightedEnergyForcesLoss(energy_weight=1000.000, forces_weight=100.000), with energy weight : 1000.0, forces weight : 100.0 and learning rate : 0.001
+2024-12-08 10:24:43.280 WARNING: Cannot find checkpoint with tag 'MACE_model_run-123' in './checkpoints'
+2024-12-08 10:24:43.285 INFO: Using gradient clipping with tolerance=10.000
+2024-12-08 10:24:43.285 INFO: 
+2024-12-08 10:24:43.285 INFO: ===========TRAINING===========
+2024-12-08 10:24:43.285 INFO: Started training, reporting errors on validation set
+2024-12-08 10:24:43.285 INFO: Loss metrics on validation set
+2024-12-08 10:25:00.059 INFO: Initial: head: default, loss=0.00000000, RMSE_E_per_atom=1104699.90 meV, RMSE_F=    8.12 meV / A
+2024-12-08 10:30:14.487 INFO: Epoch 0: head: default, loss=0.00000000, RMSE_E_per_atom=1104700.01 meV, RMSE_F=    7.62 meV / A
+2024-12-08 10:35:25.981 INFO: Epoch 1: head: default, loss=0.00000000, RMSE_E_per_atom=1104700.11 meV, RMSE_F=    7.13 meV / A
+2024-12-08 10:40:37.169 INFO: Epoch 2: head: default, loss=0.00000000, RMSE_E_per_atom=1104700.22 meV, RMSE_F=    6.64 meV / A
+2024-12-08 10:45:47.703 INFO: Epoch 3: head: default, loss=0.00000000, RMSE_E_per_atom=1104700.32 meV, RMSE_F=    6.13 meV / A
+2024-12-08 10:50:58.934 INFO: Epoch 4: head: default, loss=0.00000000, RMSE_E_per_atom=1104700.43 meV, RMSE_F=    5.64 meV / A
+2024-12-08 10:56:09.644 INFO: Epoch 5: head: default, loss=0.00000000, RMSE_E_per_atom=1104700.52 meV, RMSE_F=    5.17 meV / A
+2024-12-08 11:01:20.925 INFO: Epoch 6: head: default, loss=0.00000000, RMSE_E_per_atom=1104700.61 meV, RMSE_F=    4.72 meV / A
+2024-12-08 11:06:32.121 INFO: Epoch 7: head: default, loss=0.00000000, RMSE_E_per_atom=1104700.70 meV, RMSE_F=    4.31 meV / A
+2024-12-08 11:11:43.282 INFO: Epoch 8: head: default, loss=0.00000000, RMSE_E_per_atom=1104700.77 meV, RMSE_F=    3.93 meV / A
+2024-12-08 11:16:54.465 INFO: Epoch 9: head: default, loss=0.00000000, RMSE_E_per_atom=1104700.84 meV, RMSE_F=    3.58 meV / A
+2024-12-08 11:22:05.699 INFO: Epoch 10: head: default, loss=0.00000000, RMSE_E_per_atom=1104700.91 meV, RMSE_F=    3.26 meV / A
+2024-12-08 11:27:16.887 INFO: Epoch 11: head: default, loss=0.00000000, RMSE_E_per_atom=1104700.96 meV, RMSE_F=    2.96 meV / A
+2024-12-08 11:32:28.157 INFO: Epoch 12: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.01 meV, RMSE_F=    2.70 meV / A
+2024-12-08 11:37:39.240 INFO: Epoch 13: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.06 meV, RMSE_F=    2.45 meV / A
+2024-12-08 11:42:50.424 INFO: Epoch 14: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.10 meV, RMSE_F=    2.23 meV / A
+2024-12-08 11:48:01.673 INFO: Epoch 15: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.13 meV, RMSE_F=    2.03 meV / A
+2024-12-08 11:53:11.966 INFO: Epoch 16: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.17 meV, RMSE_F=    1.85 meV / A
+2024-12-08 11:58:23.127 INFO: Epoch 17: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.19 meV, RMSE_F=    1.69 meV / A
+2024-12-08 12:03:34.394 INFO: Epoch 18: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.22 meV, RMSE_F=    1.54 meV / A
+2024-12-08 12:08:45.959 INFO: Epoch 19: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.24 meV, RMSE_F=    1.40 meV / A
+2024-12-08 12:13:57.219 INFO: Epoch 20: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.26 meV, RMSE_F=    1.27 meV / A
+2024-12-08 12:19:08.385 INFO: Epoch 21: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.27 meV, RMSE_F=    1.16 meV / A
+2024-12-08 12:24:18.958 INFO: Epoch 22: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.29 meV, RMSE_F=    1.06 meV / A
+2024-12-08 12:29:30.227 INFO: Epoch 23: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.30 meV, RMSE_F=    0.97 meV / A
+2024-12-08 12:34:41.438 INFO: Epoch 24: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.31 meV, RMSE_F=    0.88 meV / A
+2024-12-08 12:39:52.703 INFO: Epoch 25: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.32 meV, RMSE_F=    0.80 meV / A
+2024-12-08 12:45:03.955 INFO: Epoch 26: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.33 meV, RMSE_F=    0.73 meV / A
+2024-12-08 12:50:15.315 INFO: Epoch 27: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.34 meV, RMSE_F=    0.67 meV / A
+2024-12-08 12:55:26.483 INFO: Epoch 28: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.35 meV, RMSE_F=    0.61 meV / A
+2024-12-08 13:00:37.632 INFO: Epoch 29: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.35 meV, RMSE_F=    0.56 meV / A
+2024-12-08 13:05:49.000 INFO: Epoch 30: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.36 meV, RMSE_F=    0.51 meV / A
+2024-12-08 13:10:59.521 INFO: Epoch 31: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.36 meV, RMSE_F=    0.47 meV / A
+2024-12-08 13:16:10.133 INFO: Epoch 32: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.36 meV, RMSE_F=    0.43 meV / A
+2024-12-08 13:21:20.685 INFO: Epoch 33: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.39 meV / A
+2024-12-08 13:26:31.679 INFO: Epoch 34: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.36 meV / A
+2024-12-08 13:31:42.833 INFO: Epoch 35: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.33 meV / A
+2024-12-08 13:36:53.615 INFO: Epoch 36: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.30 meV / A
+2024-12-08 13:42:04.821 INFO: Epoch 37: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.27 meV / A
+2024-12-08 13:47:16.100 INFO: Epoch 38: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.25 meV / A
+2024-12-08 13:52:26.997 INFO: Epoch 39: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.23 meV / A
+2024-12-08 13:57:38.286 INFO: Epoch 40: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.21 meV / A
+2024-12-08 14:02:48.736 INFO: Epoch 41: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.19 meV / A
+2024-12-08 14:07:59.934 INFO: Epoch 42: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.18 meV / A
+2024-12-08 14:13:10.645 INFO: Epoch 43: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.16 meV / A
+2024-12-08 14:18:22.817 INFO: Epoch 44: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.15 meV / A
+2024-12-08 14:23:33.249 INFO: Epoch 45: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.14 meV / A
+2024-12-08 14:28:43.914 INFO: Epoch 46: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.12 meV / A
+2024-12-08 14:33:54.418 INFO: Epoch 47: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.11 meV / A
+2024-12-08 14:39:05.211 INFO: Epoch 48: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.11 meV / A
+2024-12-08 14:44:16.520 INFO: Epoch 49: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.10 meV / A
+2024-12-08 14:49:27.080 INFO: Epoch 50: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.09 meV / A
+2024-12-08 14:54:38.389 INFO: Epoch 51: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.08 meV / A
+2024-12-08 14:59:48.863 INFO: Epoch 52: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.08 meV / A
+2024-12-08 15:04:59.996 INFO: Epoch 53: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.07 meV / A
+2024-12-08 15:10:11.156 INFO: Epoch 54: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.07 meV / A
+2024-12-08 15:15:22.308 INFO: Epoch 55: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.06 meV / A
+2024-12-08 15:20:33.560 INFO: Epoch 56: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.06 meV / A
+2024-12-08 15:25:44.757 INFO: Epoch 57: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.06 meV / A
+2024-12-08 15:30:55.862 INFO: Epoch 58: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.05 meV / A
+2024-12-08 15:36:07.086 INFO: Epoch 59: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.05 meV / A
+2024-12-08 15:41:17.957 INFO: Epoch 60: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.05 meV / A
+2024-12-08 15:46:29.084 INFO: Epoch 61: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.04 meV / A
+2024-12-08 15:51:39.916 INFO: Epoch 62: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.04 meV / A
+2024-12-08 15:56:51.114 INFO: Epoch 63: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.04 meV / A
+2024-12-08 16:02:01.747 INFO: Epoch 64: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.04 meV / A
+2024-12-08 16:07:12.895 INFO: Epoch 65: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.04 meV / A
+2024-12-08 16:12:23.376 INFO: Epoch 66: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.03 meV / A
+2024-12-08 16:17:34.016 INFO: Epoch 67: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.38 meV, RMSE_F=    0.03 meV / A
+2024-12-08 16:22:44.582 INFO: Epoch 68: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.03 meV / A
+2024-12-08 16:27:55.768 INFO: Epoch 69: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.03 meV / A
+2024-12-08 16:33:06.496 INFO: Epoch 70: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.03 meV / A
+2024-12-08 16:38:17.164 INFO: Epoch 71: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.03 meV / A
+2024-12-08 16:43:28.353 INFO: Epoch 72: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.03 meV / A
+2024-12-08 16:48:39.626 INFO: Epoch 73: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 16:53:50.673 INFO: Epoch 74: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 16:59:01.893 INFO: Epoch 75: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 17:04:13.098 INFO: Epoch 76: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 17:09:24.400 INFO: Epoch 77: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 17:14:35.695 INFO: Epoch 78: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 17:19:46.878 INFO: Epoch 79: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 17:24:57.962 INFO: Epoch 80: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 17:30:09.021 INFO: Epoch 81: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 17:35:20.134 INFO: Epoch 82: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 17:40:31.292 INFO: Epoch 83: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 17:45:42.495 INFO: Epoch 84: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 17:50:53.617 INFO: Epoch 85: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 17:56:04.837 INFO: Epoch 86: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 18:01:16.038 INFO: Epoch 87: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.02 meV / A
+2024-12-08 18:06:27.084 INFO: Epoch 88: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 18:11:38.381 INFO: Epoch 89: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 18:16:49.866 INFO: Epoch 90: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 18:22:01.013 INFO: Epoch 91: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 18:27:12.173 INFO: Epoch 92: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 18:32:23.416 INFO: Epoch 93: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 18:37:34.414 INFO: Epoch 94: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 18:42:45.618 INFO: Epoch 95: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 18:47:56.014 INFO: Epoch 96: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 18:53:06.625 INFO: Epoch 97: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 18:58:17.825 INFO: Epoch 98: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 19:03:28.992 INFO: Epoch 99: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 19:08:39.492 INFO: Epoch 100: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 19:13:50.640 INFO: Epoch 101: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 19:19:01.689 INFO: Epoch 102: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 19:24:12.868 INFO: Epoch 103: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 19:29:23.662 INFO: Epoch 104: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 19:34:34.195 INFO: Epoch 105: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 19:39:45.385 INFO: Epoch 106: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 19:44:56.596 INFO: Epoch 107: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 19:50:07.651 INFO: Epoch 108: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 19:55:18.220 INFO: Epoch 109: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 20:00:29.407 INFO: Epoch 110: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 20:05:39.887 INFO: Epoch 111: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 20:10:51.117 INFO: Epoch 112: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 20:16:02.372 INFO: Epoch 113: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 20:21:13.555 INFO: Epoch 114: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 20:26:24.868 INFO: Epoch 115: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 20:31:35.952 INFO: Epoch 116: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 20:36:47.133 INFO: Epoch 117: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 20:41:57.751 INFO: Epoch 118: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 20:47:09.072 INFO: Epoch 119: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 20:52:20.297 INFO: Epoch 120: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 20:57:31.545 INFO: Epoch 121: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 21:02:42.379 INFO: Epoch 122: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 21:07:53.515 INFO: Epoch 123: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 21:13:04.682 INFO: Epoch 124: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 21:18:15.715 INFO: Epoch 125: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 21:23:26.344 INFO: Epoch 126: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 21:28:37.477 INFO: Epoch 127: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 21:33:48.118 INFO: Epoch 128: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 21:38:59.420 INFO: Epoch 129: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 21:44:09.999 INFO: Epoch 130: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 21:49:21.232 INFO: Epoch 131: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 21:54:32.378 INFO: Epoch 132: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 21:59:42.975 INFO: Epoch 133: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 22:04:54.036 INFO: Epoch 134: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 22:10:05.238 INFO: Epoch 135: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 22:15:15.946 INFO: Epoch 136: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.01 meV / A
+2024-12-08 22:20:27.160 INFO: Epoch 137: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 22:25:37.789 INFO: Epoch 138: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 22:30:48.944 INFO: Epoch 139: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 22:36:00.226 INFO: Epoch 140: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 22:41:11.373 INFO: Epoch 141: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 22:46:22.508 INFO: Epoch 142: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 22:51:33.715 INFO: Epoch 143: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 22:56:44.473 INFO: Epoch 144: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 23:01:55.279 INFO: Epoch 145: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 23:07:06.757 INFO: Epoch 146: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 23:12:17.268 INFO: Epoch 147: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 23:17:27.720 INFO: Epoch 148: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 23:22:38.486 INFO: Epoch 149: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 23:27:49.671 INFO: Epoch 150: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 23:33:00.786 INFO: Epoch 151: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 23:38:11.998 INFO: Epoch 152: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 23:43:23.157 INFO: Epoch 153: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 23:48:34.429 INFO: Epoch 154: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 23:53:45.795 INFO: Epoch 155: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-08 23:58:57.023 INFO: Epoch 156: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 00:04:08.280 INFO: Epoch 157: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 00:09:19.466 INFO: Epoch 158: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 00:14:30.666 INFO: Epoch 159: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 00:19:41.847 INFO: Epoch 160: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 00:24:52.970 INFO: Epoch 161: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 00:30:03.822 INFO: Epoch 162: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 00:35:15.135 INFO: Epoch 163: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 00:40:26.283 INFO: Epoch 164: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 00:45:37.439 INFO: Epoch 165: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 00:50:48.672 INFO: Epoch 166: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 00:55:59.931 INFO: Epoch 167: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 01:01:11.218 INFO: Epoch 168: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 01:06:22.479 INFO: Epoch 169: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 01:11:32.960 INFO: Epoch 170: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 01:16:44.273 INFO: Epoch 171: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 01:21:55.483 INFO: Epoch 172: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 01:27:06.117 INFO: Epoch 173: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 01:32:17.420 INFO: Epoch 174: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 01:37:28.110 INFO: Epoch 175: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 01:42:38.790 INFO: Epoch 176: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 01:47:50.037 INFO: Epoch 177: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 01:53:00.572 INFO: Epoch 178: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 01:58:11.882 INFO: Epoch 179: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 02:03:23.208 INFO: Epoch 180: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 02:08:34.267 INFO: Epoch 181: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 02:13:44.878 INFO: Epoch 182: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 02:18:56.135 INFO: Epoch 183: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 02:24:07.289 INFO: Epoch 184: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 02:29:18.498 INFO: Epoch 185: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 02:34:29.743 INFO: Epoch 186: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 02:39:40.893 INFO: Epoch 187: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 02:44:52.096 INFO: Epoch 188: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 02:50:03.083 INFO: Epoch 189: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 02:55:13.768 INFO: Epoch 190: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 03:00:25.025 INFO: Epoch 191: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 03:05:36.163 INFO: Epoch 192: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 03:10:47.315 INFO: Epoch 193: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 03:15:58.560 INFO: Epoch 194: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 03:21:09.817 INFO: Epoch 195: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 03:26:21.007 INFO: Epoch 196: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 03:31:32.272 INFO: Epoch 197: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 03:36:43.229 INFO: Epoch 198: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 03:41:54.446 INFO: Epoch 199: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 03:47:05.478 INFO: Epoch 200: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 03:52:16.703 INFO: Epoch 201: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 03:57:27.955 INFO: Epoch 202: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 04:02:38.725 INFO: Epoch 203: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 04:07:49.997 INFO: Epoch 204: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 04:13:01.173 INFO: Epoch 205: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 04:18:11.853 INFO: Epoch 206: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 04:23:23.215 INFO: Epoch 207: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 04:28:33.687 INFO: Epoch 208: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 04:33:44.887 INFO: Epoch 209: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 04:38:56.191 INFO: Epoch 210: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 04:44:07.488 INFO: Epoch 211: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 04:49:18.521 INFO: Epoch 212: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 04:54:29.690 INFO: Epoch 213: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 04:59:41.084 INFO: Epoch 214: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 05:04:52.462 INFO: Epoch 215: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 05:10:03.722 INFO: Epoch 216: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 05:15:14.283 INFO: Epoch 217: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 05:20:24.911 INFO: Epoch 218: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 05:25:36.091 INFO: Epoch 219: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 05:30:46.779 INFO: Epoch 220: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 05:35:58.010 INFO: Epoch 221: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 05:41:08.618 INFO: Epoch 222: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 05:46:19.899 INFO: Epoch 223: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 05:51:30.849 INFO: Epoch 224: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 05:56:41.520 INFO: Epoch 225: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 06:01:52.713 INFO: Epoch 226: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 06:07:03.961 INFO: Epoch 227: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 06:12:14.655 INFO: Epoch 228: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 06:17:25.937 INFO: Epoch 229: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 06:22:37.037 INFO: Epoch 230: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 06:27:48.198 INFO: Epoch 231: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 06:32:58.733 INFO: Epoch 232: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 06:38:09.951 INFO: Epoch 233: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 06:43:20.479 INFO: Epoch 234: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 06:48:31.099 INFO: Epoch 235: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 06:53:41.816 INFO: Epoch 236: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 06:58:52.890 INFO: Epoch 237: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 07:04:04.172 INFO: Epoch 238: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 07:09:15.426 INFO: Epoch 239: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 07:14:25.942 INFO: Epoch 240: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 07:19:37.213 INFO: Epoch 241: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 07:24:48.314 INFO: Epoch 242: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 07:29:59.523 INFO: Epoch 243: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 07:35:10.341 INFO: Epoch 244: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 07:40:21.333 INFO: Epoch 245: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 07:45:32.499 INFO: Epoch 246: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 07:50:43.672 INFO: Epoch 247: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 07:55:54.921 INFO: Epoch 248: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 08:01:06.067 INFO: Epoch 249: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 08:06:17.164 INFO: Epoch 250: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 08:11:28.411 INFO: Epoch 251: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 08:16:39.699 INFO: Epoch 252: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 08:21:50.357 INFO: Epoch 253: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 08:27:01.653 INFO: Epoch 254: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 08:32:12.891 INFO: Epoch 255: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 08:37:24.104 INFO: Epoch 256: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 08:42:35.355 INFO: Epoch 257: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 08:47:46.571 INFO: Epoch 258: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 08:52:57.739 INFO: Epoch 259: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 08:58:08.276 INFO: Epoch 260: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 09:03:19.568 INFO: Epoch 261: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 09:08:30.147 INFO: Epoch 262: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 09:13:41.400 INFO: Epoch 263: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 09:18:52.601 INFO: Epoch 264: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 09:24:03.338 INFO: Epoch 265: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 09:29:14.525 INFO: Epoch 266: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 09:34:25.707 INFO: Epoch 267: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 09:39:37.047 INFO: Epoch 268: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 09:44:48.289 INFO: Epoch 269: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 09:49:58.710 INFO: Epoch 270: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 09:55:09.960 INFO: Epoch 271: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 10:00:21.231 INFO: Epoch 272: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 10:05:32.417 INFO: Epoch 273: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 10:10:43.489 INFO: Epoch 274: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 10:15:54.660 INFO: Epoch 275: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 10:21:05.617 INFO: Epoch 276: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 10:26:16.986 INFO: Epoch 277: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 10:31:27.853 INFO: Epoch 278: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 10:36:39.086 INFO: Epoch 279: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 10:41:50.329 INFO: Epoch 280: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 10:47:01.443 INFO: Epoch 281: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 10:52:12.426 INFO: Epoch 282: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 10:57:23.616 INFO: Epoch 283: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 11:02:34.186 INFO: Epoch 284: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 11:07:44.909 INFO: Epoch 285: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 11:12:56.147 INFO: Epoch 286: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 11:18:07.328 INFO: Epoch 287: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 11:23:18.588 INFO: Epoch 288: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 11:28:29.807 INFO: Epoch 289: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 11:33:40.758 INFO: Epoch 290: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 11:38:51.314 INFO: Epoch 291: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 11:44:02.085 INFO: Epoch 292: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 11:49:12.588 INFO: Epoch 293: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 11:54:23.881 INFO: Epoch 294: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 11:59:35.094 INFO: Epoch 295: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 12:04:46.304 INFO: Epoch 296: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 12:09:57.055 INFO: Epoch 297: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 12:15:08.315 INFO: Epoch 298: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 12:20:19.494 INFO: Epoch 299: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 12:25:30.572 INFO: Epoch 300: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 12:30:41.741 INFO: Epoch 301: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 12:35:52.883 INFO: Epoch 302: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 12:41:04.064 INFO: Epoch 303: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 12:46:14.962 INFO: Epoch 304: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 12:51:26.138 INFO: Epoch 305: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 12:56:37.311 INFO: Epoch 306: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 13:01:48.744 INFO: Epoch 307: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 13:06:59.943 INFO: Epoch 308: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 13:12:11.114 INFO: Epoch 309: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 13:17:21.847 INFO: Epoch 310: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 13:22:32.532 INFO: Epoch 311: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 13:27:43.466 INFO: Epoch 312: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 13:32:54.024 INFO: Epoch 313: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 13:38:05.240 INFO: Epoch 314: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 13:43:16.421 INFO: Epoch 315: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 13:48:27.051 INFO: Epoch 316: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 13:53:37.925 INFO: Epoch 317: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 13:58:48.782 INFO: Epoch 318: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 14:03:59.387 INFO: Epoch 319: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 14:09:10.458 INFO: Epoch 320: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 14:14:21.818 INFO: Epoch 321: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 14:19:32.975 INFO: Epoch 322: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 14:24:44.129 INFO: Epoch 323: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 14:29:55.334 INFO: Epoch 324: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 14:35:05.842 INFO: Epoch 325: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 14:40:17.048 INFO: Epoch 326: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 14:45:28.428 INFO: Epoch 327: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 14:50:39.645 INFO: Epoch 328: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 14:55:50.888 INFO: Epoch 329: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 15:01:01.915 INFO: Epoch 330: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 15:06:12.807 INFO: Epoch 331: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 15:11:23.379 INFO: Epoch 332: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 15:16:34.019 INFO: Epoch 333: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 15:21:45.335 INFO: Epoch 334: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 15:26:56.591 INFO: Epoch 335: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 15:32:07.175 INFO: Epoch 336: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 15:37:18.355 INFO: Epoch 337: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 15:42:29.638 INFO: Epoch 338: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 15:47:40.903 INFO: Epoch 339: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 15:52:52.247 INFO: Epoch 340: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 15:58:02.855 INFO: Epoch 341: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 16:03:13.897 INFO: Epoch 342: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 16:08:25.260 INFO: Epoch 343: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 16:13:36.471 INFO: Epoch 344: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 16:18:46.985 INFO: Epoch 345: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 16:23:58.262 INFO: Epoch 346: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 16:29:08.935 INFO: Epoch 347: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 16:34:19.463 INFO: Epoch 348: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 16:39:30.021 INFO: Epoch 349: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 16:44:41.230 INFO: Epoch 350: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 16:49:52.226 INFO: Epoch 351: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 16:55:03.477 INFO: Epoch 352: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 17:00:14.677 INFO: Epoch 353: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 17:05:25.890 INFO: Epoch 354: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 17:10:37.159 INFO: Epoch 355: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 17:15:48.363 INFO: Epoch 356: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 17:20:59.540 INFO: Epoch 357: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 17:26:10.803 INFO: Epoch 358: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 17:31:21.984 INFO: Epoch 359: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 17:36:33.162 INFO: Epoch 360: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 17:41:44.280 INFO: Epoch 361: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 17:46:55.467 INFO: Epoch 362: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 17:52:06.756 INFO: Epoch 363: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 17:57:17.887 INFO: Epoch 364: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 18:02:29.267 INFO: Epoch 365: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 18:07:39.852 INFO: Epoch 366: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 18:12:50.587 INFO: Epoch 367: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 18:18:01.167 INFO: Epoch 368: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 18:23:11.836 INFO: Epoch 369: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 18:28:22.741 INFO: Epoch 370: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 18:33:33.376 INFO: Epoch 371: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 18:38:44.376 INFO: Epoch 372: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 18:43:55.021 INFO: Epoch 373: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 18:49:05.814 INFO: Epoch 374: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 18:49:05.815 INFO: Changing loss based on Stage Two Weights
+2024-12-09 18:54:17.165 INFO: Epoch 375: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 18:59:27.634 INFO: Epoch 376: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 19:04:38.642 INFO: Epoch 377: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 19:09:49.885 INFO: Epoch 378: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 19:15:00.714 INFO: Epoch 379: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 19:20:12.012 INFO: Epoch 380: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 19:25:23.019 INFO: Epoch 381: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 19:30:34.385 INFO: Epoch 382: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 19:35:45.012 INFO: Epoch 383: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 19:40:56.277 INFO: Epoch 384: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 19:46:07.430 INFO: Epoch 385: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 19:51:18.658 INFO: Epoch 386: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 19:56:29.628 INFO: Epoch 387: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 20:01:40.988 INFO: Epoch 388: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 20:06:51.542 INFO: Epoch 389: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 20:12:02.710 INFO: Epoch 390: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 20:17:14.040 INFO: Epoch 391: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 20:22:25.408 INFO: Epoch 392: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 20:27:35.885 INFO: Epoch 393: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 20:32:47.076 INFO: Epoch 394: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 20:37:57.707 INFO: Epoch 395: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 20:43:08.688 INFO: Epoch 396: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 20:48:19.360 INFO: Epoch 397: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 20:53:30.582 INFO: Epoch 398: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 20:58:41.904 INFO: Epoch 399: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 21:03:53.166 INFO: Epoch 400: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 21:09:03.643 INFO: Epoch 401: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 21:14:14.251 INFO: Epoch 402: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 21:19:25.331 INFO: Epoch 403: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 21:24:36.618 INFO: Epoch 404: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 21:29:47.815 INFO: Epoch 405: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 21:34:58.962 INFO: Epoch 406: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 21:40:09.470 INFO: Epoch 407: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 21:45:20.740 INFO: Epoch 408: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 21:50:31.361 INFO: Epoch 409: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 21:55:42.206 INFO: Epoch 410: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 22:00:52.994 INFO: Epoch 411: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 22:06:03.578 INFO: Epoch 412: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 22:11:14.786 INFO: Epoch 413: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 22:16:25.991 INFO: Epoch 414: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 22:21:37.216 INFO: Epoch 415: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 22:26:48.551 INFO: Epoch 416: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 22:31:59.801 INFO: Epoch 417: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 22:37:10.510 INFO: Epoch 418: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 22:42:21.793 INFO: Epoch 419: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 22:47:33.141 INFO: Epoch 420: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 22:52:44.427 INFO: Epoch 421: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 22:57:55.392 INFO: Epoch 422: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 23:03:06.642 INFO: Epoch 423: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 23:08:18.084 INFO: Epoch 424: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 23:13:29.308 INFO: Epoch 425: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 23:18:40.347 INFO: Epoch 426: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 23:23:51.795 INFO: Epoch 427: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 23:29:02.962 INFO: Epoch 428: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 23:34:13.570 INFO: Epoch 429: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 23:39:24.852 INFO: Epoch 430: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 23:44:36.182 INFO: Epoch 431: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 23:49:47.468 INFO: Epoch 432: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-09 23:54:58.661 INFO: Epoch 433: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 00:00:09.968 INFO: Epoch 434: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 00:05:21.238 INFO: Epoch 435: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 00:10:32.561 INFO: Epoch 436: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 00:15:43.869 INFO: Epoch 437: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 00:20:55.207 INFO: Epoch 438: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 00:26:06.462 INFO: Epoch 439: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 00:31:17.043 INFO: Epoch 440: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 00:36:28.044 INFO: Epoch 441: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 00:41:39.211 INFO: Epoch 442: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 00:46:50.077 INFO: Epoch 443: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 00:52:01.235 INFO: Epoch 444: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 00:57:12.501 INFO: Epoch 445: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 01:02:23.094 INFO: Epoch 446: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 01:07:34.369 INFO: Epoch 447: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 01:12:45.545 INFO: Epoch 448: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 01:17:56.756 INFO: Epoch 449: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 01:23:08.004 INFO: Epoch 450: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 01:28:18.999 INFO: Epoch 451: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 01:33:30.316 INFO: Epoch 452: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 01:38:41.454 INFO: Epoch 453: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 01:43:52.599 INFO: Epoch 454: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 01:49:03.224 INFO: Epoch 455: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 01:54:14.150 INFO: Epoch 456: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 01:59:25.418 INFO: Epoch 457: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 02:04:36.571 INFO: Epoch 458: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 02:09:47.499 INFO: Epoch 459: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 02:14:58.675 INFO: Epoch 460: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 02:20:09.927 INFO: Epoch 461: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 02:25:21.119 INFO: Epoch 462: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 02:30:32.434 INFO: Epoch 463: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 02:35:43.810 INFO: Epoch 464: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 02:40:54.457 INFO: Epoch 465: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 02:46:05.680 INFO: Epoch 466: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 02:51:16.190 INFO: Epoch 467: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 02:56:27.152 INFO: Epoch 468: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 03:01:38.434 INFO: Epoch 469: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 03:06:49.625 INFO: Epoch 470: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 03:12:00.906 INFO: Epoch 471: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 03:17:11.974 INFO: Epoch 472: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 03:22:23.342 INFO: Epoch 473: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 03:27:34.628 INFO: Epoch 474: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 03:32:45.937 INFO: Epoch 475: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 03:37:57.093 INFO: Epoch 476: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 03:43:08.394 INFO: Epoch 477: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 03:48:19.673 INFO: Epoch 478: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 03:53:30.857 INFO: Epoch 479: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 03:58:42.096 INFO: Epoch 480: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 04:03:53.414 INFO: Epoch 481: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 04:09:04.746 INFO: Epoch 482: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 04:14:15.286 INFO: Epoch 483: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 04:19:25.749 INFO: Epoch 484: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 04:24:37.138 INFO: Epoch 485: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 04:29:48.371 INFO: Epoch 486: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 04:34:58.961 INFO: Epoch 487: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 04:40:09.589 INFO: Epoch 488: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 04:45:20.156 INFO: Epoch 489: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 04:50:31.512 INFO: Epoch 490: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 04:55:42.722 INFO: Epoch 491: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 05:00:53.383 INFO: Epoch 492: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 05:06:04.779 INFO: Epoch 493: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 05:11:15.937 INFO: Epoch 494: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 05:16:27.044 INFO: Epoch 495: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 05:21:38.315 INFO: Epoch 496: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 05:26:49.455 INFO: Epoch 497: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 05:32:00.888 INFO: Epoch 498: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 05:37:12.337 INFO: Epoch 499: head: default, loss=0.00000000, RMSE_E_per_atom=1104701.37 meV, RMSE_F=    0.00 meV / A
+2024-12-10 05:37:12.338 INFO: Training complete
+2024-12-10 05:37:12.338 INFO: 
+2024-12-10 05:37:12.338 INFO: ===========RESULTS===========
+2024-12-10 05:37:12.338 INFO: Computing metrics for training, validation, and test sets
+2024-12-10 05:37:25.743 INFO: Loading checkpoint: ./checkpoints/MACE_model_run-123_epoch-0.pt
+/users/PAS2490/marcusshen/miniconda3/envs/mace_env/lib/python3.10/site-packages/mace/tools/checkpoint.py:187: FutureWarning: You are using `torch.load` with `weights_only=False` (the current default value), which uses the default pickle module implicitly. It is possible to construct malicious pickle data which will execute arbitrary code during unpickling (See https://github.com/pytorch/pytorch/blob/main/SECURITY.md#untrusted-models for more details). In a future release, the default value for `weights_only` will be flipped to `True`. This limits the functions that could be executed during unpickling. Arbitrary objects will no longer be allowed to be loaded via this mode unless they are explicitly allowlisted by the user via `torch.serialization.add_safe_globals`. We recommend you start setting `weights_only=True` for any use case where you don't have full control of the loaded file. Please open an issue on GitHub for any issues related to this experimental feature.
+  torch.load(f=checkpoint_info.path, map_location=device),
+2024-12-10 05:37:25.799 INFO: Loaded Stage one model from epoch 0 for evaluation
+2024-12-10 05:37:25.800 INFO: Evaluating train_default ...
+2024-12-10 05:39:02.713 INFO: Evaluating valid_default ...
+2024-12-10 05:39:17.574 INFO: Error-table on TRAIN and VALID:
++---------------+---------------------+------------------+-------------------+
+|  config_type  | RMSE E / meV / atom | RMSE F / meV / A | relative F RMSE % |
++---------------+---------------------+------------------+-------------------+
+| train_default |      1104700.0      |          7.6     |    762327857.08   |
+| valid_default |      1104700.0      |          7.6     |    762060003.74   |
++---------------+---------------------+------------------+-------------------+
+2024-12-10 05:39:17.574 INFO: Evaluating Default_Default ...
+2024-12-10 05:39:34.044 INFO: Error-table on TEST:
++-----------------+---------------------+------------------+-------------------+
+|   config_type   | RMSE E / meV / atom | RMSE F / meV / A | relative F RMSE % |
++-----------------+---------------------+------------------+-------------------+
+| Default_Default |      1104700.0      |          7.7     |    774514647.63   |
++-----------------+---------------------+------------------+-------------------+
+2024-12-10 05:39:34.045 INFO: Saving model to checkpoints/MACE_model_run-123.model
+2024-12-10 05:39:34.243 INFO: Compiling model, saving metadata to MACE_model_compiled.model
+2024-12-10 05:39:35.120 INFO: Loading checkpoint: ./checkpoints/MACE_model_run-123_epoch-375_swa.pt
+2024-12-10 05:39:35.224 INFO: Loaded Stage two model from epoch 375 for evaluation
+2024-12-10 05:39:35.224 INFO: Evaluating train_default ...
+2024-12-10 05:41:11.978 INFO: Evaluating valid_default ...
+2024-12-10 05:41:26.774 INFO: Error-table on TRAIN and VALID:
++---------------+---------------------+------------------+-------------------+
+|  config_type  | RMSE E / meV / atom | RMSE F / meV / A | relative F RMSE % |
++---------------+---------------------+------------------+-------------------+
+| train_default |      1104701.4      |          0.0     |      16507.46     |
+| valid_default |      1104701.4      |          0.0     |      16512.63     |
++---------------+---------------------+------------------+-------------------+
+2024-12-10 05:41:26.775 INFO: Evaluating Default_Default ...
+2024-12-10 05:41:43.275 INFO: Error-table on TEST:
++-----------------+---------------------+------------------+-------------------+
+|   config_type   | RMSE E / meV / atom | RMSE F / meV / A | relative F RMSE % |
++-----------------+---------------------+------------------+-------------------+
+| Default_Default |      1104701.4      |          0.0     |      16472.07     |
++-----------------+---------------------+------------------+-------------------+
+2024-12-10 05:41:43.276 INFO: Saving model to checkpoints/MACE_model_run-123_stagetwo.model
+2024-12-10 05:41:43.457 INFO: Compiling model, saving metadata MACE_model_stagetwo_compiled.model
+2024-12-10 05:41:44.099 INFO: Done
+Train end time: 2024-12-10_05:41:45
+Training duration: 155947 seconds
+Training duration: 43h 19m 7s

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ads_0_length_4000/NEQUIP/nequip.sh

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+#!/bin/bash
+
+#SBATCH --job-name=n_4k          # 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=12:00:00             # 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"

ads_0_length_4000/NEQUIP/results/adsorption/config.yaml

@@ -0,0 +1,1301 @@
+_jit_bailout_depth: 2
+_jit_fuser: fuser1
+_jit_fusion_strategy:
+- !!python/tuple
+  - DYNAMIC
+  - 3
+allow_tf32: true
+append: true
+ase_args:
+  format: extxyz
+avg_num_neighbors: 35.336125
+batch_size: 64
+chemical_embedding_irreps_out: 64x0e
+chemical_symbols:
+- H
+- C
+- N
+- Zn
+- O
+code_commits: {}
+conv_to_output_hidden_irreps_out: 32x0e
+dataloader_num_workers: 0
+dataset: ase
+dataset_AtomicData_options:
+  r_max: 5.0
+dataset_file_name: ../trainset.xyz
+dataset_key_mapping:
+  force: forces
+dataset_seed: 456
+dataset_statistics_stride: 1
+default_dtype: float64
+device: cuda
+e3nn_version: 0.5.4
+early_stopping: null
+early_stopping_kwargs: null
+ema_decay: 0.999
+ema_use_num_updates: true
+end_of_batch_callbacks: []
+end_of_epoch_callbacks: []
+end_of_train_callbacks: []
+equivariance_test: false
+exclude_keys: []
+feature_irreps_hidden: 64x0e+64x1e
+final_callbacks: []
+gpu_oom_offload: false
+grad_anomaly_mode: false
+init_callbacks: []
+irreps_edge_sh: 1x0e+1x1e
+l_max: 1
+learning_rate: 0.005
+log_batch_freq: 100
+log_epoch_freq: 1
+loss_coeffs:
+  forces:
+  - 20
+  total_energy:
+  - 1
+lr_scheduler_kwargs: {}
+lr_scheduler_name: none
+max_epochs: 500
+max_gradient_norm: .inf
+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
+metrics_key: validation_loss
+model_builders:
+- SimpleIrrepsConfig
+- EnergyModel
+- PerSpeciesRescale
+- StressForceOutput
+- RescaleEnergyEtc
+model_debug_mode: false
+model_dtype: float32
+n_train: 3500
+n_train_per_epoch: null
+n_val: 500
+nequip_version: 0.6.1
+num_basis: 8
+num_features: 64
+num_layers: 4
+num_types: 5
+optimizer_kwargs:
+  amsgrad: false
+  betas: !!python/tuple
+  - 0.9
+  - 0.999
+  capturable: false
+  differentiable: false
+  eps: 1.0e-08
+  foreach: null
+  fused: null
+  maximize: false
+  weight_decay: 0
+optimizer_name: Adam
+parity: false
+r_max: 5.0
+report_init_validation: true
+root: ./results/
+run_name: adsorption
+save_checkpoint_freq: -1
+save_ema_checkpoint_freq: -1
+seed: 123
+shuffle: true
+start_of_epoch_callbacks: []
+tensorboard: false
+torch_version: !!python/object/new:torch.torch_version.TorchVersion
+- 2.5.1+cu124
+train_idcs: !!python/object/apply:torch._utils._rebuild_tensor_v2
+- !!python/object/apply:torch.storage._load_from_bytes
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+verbose: INFO
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+warn_unused: true

ads_0_length_4000/NEQUIP/results/adsorption/metrics_initialization.csv

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+AtomicData_options:
+  r_max: 5.0
+ase_args:
+  format: extxyz
+dtype: torch.float64
+file_name: ../trainset.xyz
+include_frames: null
+include_keys: null
+key_mapping:
+  force: forces
+nequip_version: 0.6.1
+root: results
+url: null

ads_0_length_4000/NEQUIP/results/processed_dataset_d146e714f50ba36670243578e79f5a5a7b878205/params.yaml

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+ase_args:
+  format: extxyz
+dtype: torch.float64
+file_name: ../testset.xyz
+include_frames: null
+include_keys: null
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+nequip_version: 0.6.1
+root: results
+url: null

ads_0_length_4000/NEQUIP/slurm-254484.out

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+Train start time: 2024-12-07_07:55:57
+Torch device: cuda
+Processing dataset...
+Loaded data: Batch(atomic_numbers=[704000, 1], batch=[704000], cell=[2000, 3, 3], edge_cell_shift=[23812294, 3], edge_index=[2, 23812294], forces=[704000, 3], pbc=[2000, 3], pos=[704000, 3], ptr=[2001], total_energy=[2000, 1])
+    processed data size: ~951.51 MB
+Cached processed data to disk
+Done!
+Successfully loaded the data set of type ASEDataset(2000)...
+Traceback (most recent call last):
+  File "/users/PAS2490/marcusshen/miniconda3/envs/nequip_env/bin/nequip-train", line 8, in <module>
+    sys.exit(main())
+  File "/users/PAS2490/marcusshen/miniconda3/envs/nequip_env/lib/python3.9/site-packages/nequip/scripts/train.py", line 94, in main
+    trainer = fresh_start(config)
+  File "/users/PAS2490/marcusshen/miniconda3/envs/nequip_env/lib/python3.9/site-packages/nequip/scripts/train.py", line 219, in fresh_start
+    trainer.set_dataset(dataset, validation_dataset)
+  File "/users/PAS2490/marcusshen/miniconda3/envs/nequip_env/lib/python3.9/site-packages/nequip/train/trainer.py", line 1217, in set_dataset
+    raise ValueError(
+ValueError: too little data for training and validation. please reduce n_train and n_val
+Traceback (most recent call last):
+  File "/users/PAS2490/marcusshen/miniconda3/envs/nequip_env/bin/nequip-evaluate", line 8, in <module>
+    sys.exit(main())
+  File "/users/PAS2490/marcusshen/miniconda3/envs/nequip_env/lib/python3.9/site-packages/nequip/scripts/evaluate.py", line 196, in main
+    trainer = torch.load(
+  File "/users/PAS2490/marcusshen/miniconda3/envs/nequip_env/lib/python3.9/site-packages/torch/serialization.py", line 1319, in load
+    with _open_file_like(f, "rb") as opened_file:
+  File "/users/PAS2490/marcusshen/miniconda3/envs/nequip_env/lib/python3.9/site-packages/torch/serialization.py", line 659, in _open_file_like
+    return _open_file(name_or_buffer, mode)
+  File "/users/PAS2490/marcusshen/miniconda3/envs/nequip_env/lib/python3.9/site-packages/torch/serialization.py", line 640, in __init__
+    super().__init__(open(name, mode))
+FileNotFoundError: [Errno 2] No such file or directory: 'results/adsorption/trainer.pth'
+Train end time: 2024-12-07_07:57:05
+Training duration: 0h 1m 8s

ads_0_length_4000/NEQUIP/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
+model_builders:
+  - SimpleIrrepsConfig
+  - EnergyModel
+  - PerSpeciesRescale
+  - StressForceOutput
+  - RescaleEnergyEtc
+num_basis: 8
+r_max: 5.0
+l_max: 1
+num_layers: 4
+parity: false
+num_features: 64
+
+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 

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+default_dtype: float64
+dataset_file_name: ../trainset.xyz
+n_train: 3500
+n_val: 500
+batch_size: 64
+max_epochs: 500
+train_val_split: sequential
+
+root: ./results/
+run_name: adsorption
+seed: 123
+dataset_seed: 456
+append: true
+model_builders:
+  - SimpleIrrepsConfig
+  - EnergyModel
+  - PerSpeciesRescale
+  - StressForceOutput
+  - RescaleEnergyEtc
+num_basis: 8
+r_max: 5.0
+l_max: 1
+num_layers: 4
+parity: false
+num_features: 64
+
+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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