start 2026-10-04T22:00:37Z
Seed set to 42
GPU available: True (mps), used: True
TPU available: False, using: 0 TPU cores
💡 Tip: For seamless cloud logging and experiment tracking, try installing [litlogger](https://pypi.org/project/litlogger/) to enable LitLogger, which logs metrics and artifacts automatically to the Lightning Experiments platform.
/Users/timrichardson/Documents/projects/personal/blog/rewire.it/workbench/outputs/blog-post-msms-model-selection-20261003-230223/runs/external/msalign-src/.venv/lib/python3.11/site-packages/lightning/pytorch/callbacks/model_checkpoint.py:881: Checkpoint directory /Users/timrichardson/Documents/projects/personal/blog/rewire.it/workbench/outputs/blog-post-msms-model-selection-20261003-230223/runs/S02-smoke-dreams-morgan-20261004T220037Z/checkpoints exists and is not empty.

  | Name           | Type                   | Params | Mode  | FLOPs
--------------------------------------------------------------------------
0 | ms_pre         | MLP                    | 524 K  | train | 0    
1 | energy_encoder | CollisionEnergyEncoder | 32     | train | 0    
2 | adduct_encoder | AdductEncoder          | 96     | train | 0    
3 | ms_post        | MLP                    | 6.4 M  | train | 0    
4 | mol            | MLP                    | 17.8 M | train | 0    
  | other params   | n/a                    | 1      | n/a   | n/a  
--------------------------------------------------------------------------
24.8 M    Trainable params
0         Non-trainable params
24.8 M    Total params
99.220    Total estimated model params size (MB)
33        Modules in train mode
0         Modules in eval mode
0         Total Flops

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Epoch 0: 100%|██████████| 60/60 [01:43<00:00,  0.58it/s, R@1/val=0.171, R@5/val=0.365, R@20/val=0.571]
Epoch 0: 100%|██████████| 60/60 [01:44<00:00,  0.57it/s, R@1/val=0.171, R@5/val=0.365, R@20/val=0.571, loss/train=3.820]`Trainer.fit` stopped: `max_steps=60` reached.

Epoch 0: 100%|██████████| 60/60 [01:44<00:00,  0.57it/s, R@1/val=0.171, R@5/val=0.365, R@20/val=0.571, loss/train=3.820]
Best checkpoint: /Users/timrichardson/Documents/projects/personal/blog/rewire.it/workbench/outputs/blog-post-msms-model-selection-20261003-230223/runs/S02-smoke-dreams-morgan-20261004T220037Z/checkpoints/smoke.ckpt
{"wall_seconds": 165.2475214579972, "best_checkpoint": "/Users/timrichardson/Documents/projects/personal/blog/rewire.it/workbench/outputs/blog-post-msms-model-selection-20261003-230223/runs/S02-smoke-dreams-morgan-20261004T220037Z/checkpoints/smoke.ckpt"}
      173.53 real       121.63 user        30.35 sys
          5941100544  maximum resident set size
                   0  average shared memory size
                   0  average unshared data size
                   0  average unshared stack size
            10917699  page reclaims
               82415  page faults
                   0  swaps
                   0  block input operations
                   0  block output operations
               13460  messages sent
                6730  messages received
                   6  signals received
              349883  voluntary context switches
              449749  involuntary context switches
        225883952989  instructions retired
        126541628388  cycles elapsed
          9022510816  peak memory footprint
exit 0 end 2026-10-04T22:03:31Z
