md.log

- timestamp: 2024-08-06 17:10:48,812
  level: WARNING
  message: 
    - "/home/ahmad/.local/share/pipx/venvs/janus-core/lib/python3.12/site-packages/mace/calculators/mace.py:128: 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=model_path, map_location=device)"
  trace: warnings
  line: 112


- timestamp: 2024-08-06 17:10:49,042
  level: INFO
  message: 
    - "CUDA version: 12.1, CUDA device: 0"
  trace: torch_tools
  line: 58


- timestamp: 2024-08-06 17:10:49,044
  level: INFO
  message: 
    - "Single point calculator configured"
  trace: single_point
  line: 158


- timestamp: 2024-08-06 17:10:49,048
  level: INFO
  message: 
    - "Velocities reset at step 0"
  trace: md
  line: 372


- timestamp: 2024-08-06 17:10:49,048
  level: INFO
  message: 
    - "Starting molecular dynamics simulation"
  trace: md
  line: 738


- timestamp: 2024-08-06 17:10:50,379
  level: WARNING
  message: 
    - "/home/ahmad/.local/share/pipx/venvs/janus-core/lib/python3.12/site-packages/ase/io/extxyz.py:311: UserWarning: Skipping unhashable information real_time"
    - "warnings.warn('Skipping unhashable information '"
  trace: warnings
  line: 112


- timestamp: 2024-08-07 16:50:07,897
  level: INFO
  message: 
    - "Molecular dynamics simulation complete"
  trace: md
  line: 747