Train start time: 2024-12-07_06:49:23
/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'))
2024-12-07 06:49:32.140 INFO: ===========VERIFYING SETTINGS===========
2024-12-07 06:49:32.140 INFO: MACE version: 0.3.9
2024-12-07 06:49:32.483 INFO: CUDA version: 12.4, CUDA device: 0
2024-12-07 06:49:32.598 INFO: ===========LOADING INPUT DATA===========
2024-12-07 06:49:32.598 INFO: Using heads: ['default']
2024-12-07 06:49:32.598 INFO: =============    Processing head default     ===========
2024-12-07 06:49:43.502 INFO: Training set [8000 configs, 0 energy, 10752000 forces] loaded from '../trainset.xyz'
2024-12-07 06:49:43.505 INFO: Using random 25% of training set for validation with indices saved in: ./valid_indices_123.txt
2024-12-07 06:49:43.506 INFO: Validaton set contains 2000 configurations [0 energy, 2688000 forces]
2024-12-07 06:49:44.175 INFO: Test set (500 configs) loaded from '../testset.xyz':
2024-12-07 06:49:44.176 INFO: Default_Default: 500 configs, 0 energy, 672000 forces
2024-12-07 06:49:44.178 INFO: Total number of configurations: train=6000, valid=2000, tests=[Default_Default: 500],
2024-12-07 06:49:44.521 INFO: Atomic Numbers used: [1, 6, 7, 8, 30]
2024-12-07 06:49:44.522 INFO: Isolated Atomic Energies (E0s) not in training file, using command line argument
2024-12-07 06:49:44.522 INFO: Atomic Energies used (z: eV) for head default: {1: -13.663181292231226, 6: -1029.2809654211628, 7: -1484.1187695035828, 8: -2042.0330099956639, 30: -500.123456789}
2024-12-07 06:54:08.578 INFO: Computing average number of neighbors
2024-12-07 06:54:58.172 INFO: Average number of neighbors: 38.73536830357143
2024-12-07 06:54:58.174 INFO: During training the following quantities will be reported: energy, forces
2024-12-07 06:54:58.174 INFO: ===========MODEL DETAILS===========
2024-12-07 06:55:09.258 WARNING: Standard deviation of the scaling is zero, Changing to no scaling
2024-12-07 06:55:09.260 INFO: Building model
2024-12-07 06:55:09.261 INFO: Message passing with 128 channels and max_L=1 (128x0e + 128x1o)
2024-12-07 06:55:09.261 INFO: 2 layers, each with correlation order: 3 (body order: 4) and spherical harmonics up to: l=3
2024-12-07 06:55:09.261 INFO: 8 radial and 5 basis functions
2024-12-07 06:55:09.261 INFO: Radial cutoff: 5.0 A (total receptive field for each atom: 10.0 A)
2024-12-07 06:55:09.261 INFO: Distance transform for radial basis functions: None
2024-12-07 06:55:09.261 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(
2024-12-07 06:55:10.673 INFO: Total number of parameters: 945168
2024-12-07 06:55:10.673 INFO: 
2024-12-07 06:55:10.673 INFO: ===========OPTIMIZER INFORMATION===========
2024-12-07 06:55:10.673 INFO: Using ADAM as parameter optimizer
2024-12-07 06:55:10.673 INFO: Batch size: 10
2024-12-07 06:55:10.673 INFO: Using Exponential Moving Average with decay: 0.99
2024-12-07 06:55:10.673 INFO: Number of gradient updates: 300000
2024-12-07 06:55:10.673 INFO: Learning rate: 0.0001, weight decay: 5e-07
2024-12-07 06:55:10.673 INFO: WeightedEnergyForcesLoss(energy_weight=1.000, forces_weight=100.000)
2024-12-07 06:55:10.674 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
2024-12-07 06:55:10.767 WARNING: Cannot find checkpoint with tag 'MACE_model_run-123' in './checkpoints'
2024-12-07 06:55:10.768 INFO: Using gradient clipping with tolerance=10.000
2024-12-07 06:55:10.769 INFO: 
2024-12-07 06:55:10.769 INFO: ===========TRAINING===========
2024-12-07 06:55:10.769 INFO: Started training, reporting errors on validation set
2024-12-07 06:55:10.769 INFO: Loss metrics on validation set
2024-12-07 06:56:28.070 INFO: Initial: head: default, loss=0.00000000, RMSE_E_per_atom=1233217.53 meV, RMSE_F=    6.93 meV / A
2024-12-07 07:09:11.352 INFO: Epoch 0: head: default, loss=0.00000000, RMSE_E_per_atom=1233217.67 meV, RMSE_F=    6.18 meV / A
2024-12-07 07:21:49.786 INFO: Epoch 1: head: default, loss=0.00000000, RMSE_E_per_atom=1233217.81 meV, RMSE_F=    5.44 meV / A
2024-12-07 07:34:27.476 INFO: Epoch 2: head: default, loss=0.00000000, RMSE_E_per_atom=1233217.95 meV, RMSE_F=    4.71 meV / A
2024-12-07 07:47:04.905 INFO: Epoch 3: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.08 meV, RMSE_F=    4.04 meV / A
2024-12-07 07:59:42.504 INFO: Epoch 4: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.19 meV, RMSE_F=    3.44 meV / A
2024-12-07 08:12:20.130 INFO: Epoch 5: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.29 meV, RMSE_F=    2.93 meV / A
2024-12-07 08:24:57.889 INFO: Epoch 6: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.38 meV, RMSE_F=    2.49 meV / A
2024-12-07 08:37:36.677 INFO: Epoch 7: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.45 meV, RMSE_F=    2.11 meV / A
2024-12-07 08:50:15.157 INFO: Epoch 8: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.51 meV, RMSE_F=    1.79 meV / A
2024-12-07 09:02:53.670 INFO: Epoch 9: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.55 meV, RMSE_F=    1.53 meV / A
2024-12-07 09:15:32.160 INFO: Epoch 10: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.59 meV, RMSE_F=    1.30 meV / A
2024-12-07 09:28:10.865 INFO: Epoch 11: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.62 meV, RMSE_F=    1.11 meV / A
2024-12-07 09:40:49.760 INFO: Epoch 12: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.65 meV, RMSE_F=    0.95 meV / A
2024-12-07 09:53:28.364 INFO: Epoch 13: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.66 meV, RMSE_F=    0.81 meV / A
2024-12-07 10:06:07.220 INFO: Epoch 14: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.68 meV, RMSE_F=    0.69 meV / A
2024-12-07 10:18:46.588 INFO: Epoch 15: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.69 meV, RMSE_F=    0.59 meV / A
2024-12-07 10:31:25.407 INFO: Epoch 16: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.70 meV, RMSE_F=    0.51 meV / A
2024-12-07 10:44:04.334 INFO: Epoch 17: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.71 meV, RMSE_F=    0.43 meV / A
2024-12-07 10:56:43.514 INFO: Epoch 18: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.71 meV, RMSE_F=    0.37 meV / A
2024-12-07 11:09:22.488 INFO: Epoch 19: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.32 meV / A
2024-12-07 11:22:01.290 INFO: Epoch 20: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.28 meV / A
2024-12-07 11:34:39.922 INFO: Epoch 21: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.24 meV / A
2024-12-07 11:47:18.605 INFO: Epoch 22: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.20 meV / A
2024-12-07 11:59:57.454 INFO: Epoch 23: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.73 meV, RMSE_F=    0.18 meV / A
2024-12-07 12:12:36.322 INFO: Epoch 24: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.73 meV, RMSE_F=    0.15 meV / A
2024-12-07 12:25:15.012 INFO: Epoch 25: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.73 meV, RMSE_F=    0.13 meV / A
2024-12-07 12:37:53.460 INFO: Epoch 26: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.73 meV, RMSE_F=    0.11 meV / A
2024-12-07 12:50:32.027 INFO: Epoch 27: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.73 meV, RMSE_F=    0.10 meV / A
2024-12-07 13:03:10.590 INFO: Epoch 28: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.73 meV, RMSE_F=    0.09 meV / A
2024-12-07 13:15:49.629 INFO: Epoch 29: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.73 meV, RMSE_F=    0.08 meV / A
2024-12-07 13:28:28.344 INFO: Epoch 30: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.07 meV / A
2024-12-07 13:41:07.121 INFO: Epoch 31: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.06 meV / A
2024-12-07 13:53:46.063 INFO: Epoch 32: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.05 meV / A
2024-12-07 14:06:24.928 INFO: Epoch 33: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.05 meV / A
2024-12-07 14:19:04.652 INFO: Epoch 34: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.04 meV / A
2024-12-07 14:31:43.218 INFO: Epoch 35: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.04 meV / A
2024-12-07 14:44:22.017 INFO: Epoch 36: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.03 meV / A
2024-12-07 14:57:00.581 INFO: Epoch 37: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.03 meV / A
2024-12-07 15:09:39.324 INFO: Epoch 38: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.03 meV / A
2024-12-07 15:22:17.884 INFO: Epoch 39: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.02 meV / A
2024-12-07 15:34:56.610 INFO: Epoch 40: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.02 meV / A
2024-12-07 15:47:35.319 INFO: Epoch 41: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.02 meV / A
2024-12-07 16:00:13.913 INFO: Epoch 42: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.02 meV / A
2024-12-07 16:12:52.728 INFO: Epoch 43: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.02 meV / A
2024-12-07 16:25:31.439 INFO: Epoch 44: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.02 meV / A
2024-12-07 16:38:10.237 INFO: Epoch 45: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.01 meV / A
2024-12-07 16:50:49.006 INFO: Epoch 46: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.01 meV / A
2024-12-07 17:03:27.961 INFO: Epoch 47: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.01 meV / A
2024-12-07 17:16:06.745 INFO: Epoch 48: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.01 meV / A
2024-12-07 17:28:45.496 INFO: Epoch 49: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.01 meV / A
2024-12-07 17:41:24.502 INFO: Epoch 50: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.01 meV / A
2024-12-07 17:54:03.182 INFO: Epoch 51: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.01 meV / A
2024-12-07 18:06:41.960 INFO: Epoch 52: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.01 meV / A
2024-12-07 18:19:20.720 INFO: Epoch 53: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.01 meV / A
2024-12-07 18:31:59.613 INFO: Epoch 54: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.01 meV / A
2024-12-07 18:44:38.479 INFO: Epoch 55: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.01 meV / A
2024-12-07 18:57:17.118 INFO: Epoch 56: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.01 meV / A
2024-12-07 19:09:55.672 INFO: Epoch 57: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.01 meV / A
2024-12-07 19:22:34.315 INFO: Epoch 58: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.01 meV / A
2024-12-07 19:35:13.044 INFO: Epoch 59: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.01 meV / A
2024-12-07 19:47:51.653 INFO: Epoch 60: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.01 meV / A
2024-12-07 20:00:30.213 INFO: Epoch 61: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.01 meV / A
2024-12-07 20:13:08.952 INFO: Epoch 62: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.01 meV / A
2024-12-07 20:25:47.560 INFO: Epoch 63: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.01 meV / A
2024-12-07 20:38:26.460 INFO: Epoch 64: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.01 meV / A
2024-12-07 20:51:05.236 INFO: Epoch 65: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.01 meV / A
2024-12-07 21:03:43.845 INFO: Epoch 66: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-07 21:16:22.616 INFO: Epoch 67: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-07 21:29:01.416 INFO: Epoch 68: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-07 21:41:40.377 INFO: Epoch 69: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-07 21:54:19.135 INFO: Epoch 70: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-07 22:06:57.776 INFO: Epoch 71: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-07 22:19:36.533 INFO: Epoch 72: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-07 22:32:15.346 INFO: Epoch 73: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-07 22:44:54.003 INFO: Epoch 74: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-07 22:57:32.752 INFO: Epoch 75: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-07 23:10:11.316 INFO: Epoch 76: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-07 23:22:50.178 INFO: Epoch 77: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-07 23:35:28.715 INFO: Epoch 78: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-07 23:48:07.371 INFO: Epoch 79: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-08 00:00:46.065 INFO: Epoch 80: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-08 00:13:24.546 INFO: Epoch 81: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-08 00:26:03.187 INFO: Epoch 82: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-08 00:38:42.036 INFO: Epoch 83: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-08 00:51:20.555 INFO: Epoch 84: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-08 01:03:59.217 INFO: Epoch 85: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-08 01:16:37.832 INFO: Epoch 86: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-08 01:29:16.542 INFO: Epoch 87: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-08 01:41:55.277 INFO: Epoch 88: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-08 01:54:34.083 INFO: Epoch 89: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-08 02:07:12.843 INFO: Epoch 90: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-08 02:19:51.657 INFO: Epoch 91: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-08 02:32:30.433 INFO: Epoch 92: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-08 02:45:09.087 INFO: Epoch 93: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-08 02:57:47.874 INFO: Epoch 94: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-08 03:10:26.828 INFO: Epoch 95: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-08 03:23:05.607 INFO: Epoch 96: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-08 03:35:44.625 INFO: Epoch 97: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-08 03:48:23.689 INFO: Epoch 98: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-08 04:01:02.407 INFO: Epoch 99: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-08 04:13:41.646 INFO: Epoch 100: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-08 04:26:20.319 INFO: Epoch 101: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-08 04:38:59.406 INFO: Epoch 102: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-08 04:51:38.030 INFO: Epoch 103: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-08 05:04:16.430 INFO: Epoch 104: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-08 05:16:54.996 INFO: Epoch 105: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-08 05:29:33.554 INFO: Epoch 106: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-08 05:42:12.572 INFO: Epoch 107: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-08 05:54:51.103 INFO: Epoch 108: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-08 06:07:30.053 INFO: Epoch 109: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-08 06:20:09.278 INFO: Epoch 110: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-08 06:32:48.136 INFO: Epoch 111: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-08 06:45:26.826 INFO: Epoch 112: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-08 06:58:05.490 INFO: Epoch 113: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-08 07:10:44.306 INFO: Epoch 114: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-08 07:23:23.236 INFO: Epoch 115: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-08 07:36:02.078 INFO: Epoch 116: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
2024-12-08 07:48:40.906 INFO: Epoch 117: head: default, loss=0.00000000, RMSE_E_per_atom=1233218.72 meV, RMSE_F=    0.00 meV / A
slurmstepd: error: *** JOB 254386 ON a0015 CANCELLED AT 2024-12-08T08:00:17 ***