Train start time: 2024-12-08_10:04:06
/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 10:04:13.916 INFO: ===========VERIFYING SETTINGS===========
2024-12-08 10:04:13.916 INFO: MACE version: 0.3.9
2024-12-08 10:04:14.221 INFO: CUDA version: 12.4, CUDA device: 0
2024-12-08 10:04:14.323 INFO: ===========LOADING INPUT DATA===========
2024-12-08 10:04:14.323 INFO: Using heads: ['default']
2024-12-08 10:04:14.323 INFO: =============    Processing head default     ===========
2024-12-08 10:04:17.017 INFO: Training set [2000 configs, 0 energy, 2688000 forces] loaded from '../trainset.xyz'
2024-12-08 10:04:17.018 INFO: Using random 25% of training set for validation with indices saved in: ./valid_indices_123.txt
2024-12-08 10:04:17.019 INFO: Validaton set contains 500 configurations [0 energy, 672000 forces]
2024-12-08 10:04:17.686 INFO: Test set (500 configs) loaded from '../testset.xyz':
2024-12-08 10:04:17.687 INFO: Default_Default: 500 configs, 0 energy, 672000 forces
2024-12-08 10:04:17.689 INFO: Total number of configurations: train=1500, valid=500, tests=[Default_Default: 500],
2024-12-08 10:04:17.777 INFO: Atomic Numbers used: [1, 6, 7, 8, 30]
2024-12-08 10:04:17.777 INFO: Isolated Atomic Energies (E0s) not in training file, using command line argument
2024-12-08 10:04:17.777 INFO: Atomic Energies used (z: eV) for head default: {1: -13.663181292231226, 6: -1029.2809654211628, 7: -1484.1187695035828, 8: -2042.0330099956639, 30: -500.123456789}
slurmstepd: error: *** JOB 257508 ON a0010 CANCELLED AT 2024-12-08T10:05:17 ***