1173 lines
30 KiB
Plaintext
1173 lines
30 KiB
Plaintext
2025-04-02 11:35:20 - root - INFO - Project root: /home/ubuntu/50T/lzy/mars-mcp/.venv/lib/python3.10/site-packages/fairchem
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2025-04-02 11:35:21 - root - INFO - amp: true
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cmd:
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checkpoint_dir: /home/ubuntu/50T/lzy/mars-mcp/checkpoints/2025-04-02-11-35-28
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commit: core:603304e,experimental:NA
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identifier: ''
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logs_dir: /home/ubuntu/50T/lzy/mars-mcp/logs/wandb/2025-04-02-11-35-28
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print_every: 100
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results_dir: /home/ubuntu/50T/lzy/mars-mcp/results/2025-04-02-11-35-28
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seed: null
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timestamp_id: 2025-04-02-11-35-28
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version: 1.9.0
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dataset:
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a2g_args:
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r_energy: true
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r_forces: true
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r_stress: true
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format: ase_db
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|
transforms:
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|
decompose_tensor:
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|
decomposition:
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|
stress_anisotropic:
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irrep_dim: 2
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stress_isotropic:
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irrep_dim: 0
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rank: 2
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tensor: stress
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element_references:
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file: /fsx-ocp-med/shared/alex-10M/alex-mp-norms-refs/element_references.pt
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normalizer:
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file: /fsx-ocp-med/shared/alex-10M/alex-mp-norms-refs/normalizers.pt
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evaluation_metrics:
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metrics:
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energy:
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- mae
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- mae_density
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forces:
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- mae
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- forcesx_mae
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- forcesy_mae
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- forcesz_mae
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- cosine_similarity
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stress:
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- mae
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- mae_density
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stress_anisotropic:
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- mae
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stress_isotropic:
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- mae
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primary_metric: energy_mae
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gp_gpus: null
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gpus: 0
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logger: wandb
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loss_functions:
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- energy:
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coefficient: 20
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fn: mae_density
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- forces:
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coefficient: 10
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fn: l2mae
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- stress_isotropic:
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coefficient: 1
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fn: mae
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- stress_anisotropic:
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coefficient: 1
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fn: mae
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reduction: mean_all
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model:
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backbone:
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alpha_drop: 0.1
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attn_activation: silu
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attn_alpha_channels: 64
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attn_hidden_channels: 64
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attn_value_channels: 16
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avg_degree: 61.94676351484548
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avg_num_nodes: 31.16592360068011
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distance_function: gaussian
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drop_path_rate: 0.1
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edge_channels: 128
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enforce_max_neighbors_strictly: false
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ffn_activation: silu
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ffn_hidden_channels: 128
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grid_resolution: 18
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lmax_list:
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- 6
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max_neighbors: 20
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max_num_elements: 96
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max_radius: 12.0
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mmax_list:
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- 4
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model: equiformer_v2_backbone
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norm_type: layer_norm_sh
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num_distance_basis: 512
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num_heads: 8
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num_layers: 10
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num_sphere_samples: 128
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otf_graph: true
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proj_drop: 0.0
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share_atom_edge_embedding: false
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sphere_channels: 128
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use_atom_edge_embedding: true
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use_attn_renorm: true
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use_gate_act: false
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use_grid_mlp: true
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use_m_share_rad: false
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use_pbc: true
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use_pbc_single: true
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use_s2_act_attn: false
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use_sep_s2_act: true
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weight_init: uniform
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heads:
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energy:
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module: equiformer_v2_energy_head
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forces:
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module: equiformer_v2_force_head
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stress:
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decompose: true
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module: rank2_symmetric_head
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output_name: stress
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use_source_target_embedding: true
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name: hydra
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otf_graph: true
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pass_through_head_outputs: true
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optim:
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batch_size: 8
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clip_grad_norm: 100
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ema_decay: 0.999
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eval_batch_size: 12
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eval_every: 3000
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load_balancing: atoms
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lr_initial: 0.0002
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max_epochs: 16
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num_workers: 8
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optimizer: AdamW
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optimizer_params:
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weight_decay: 0.001
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scheduler: LambdaLR
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scheduler_params:
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epochs: 741904
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lambda_type: cosine
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lr: 0.0002
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lr_min_factor: 0.01
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warmup_epochs: 463
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warmup_factor: 0.2
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outputs:
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|
energy:
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level: system
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property: energy
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forces:
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eval_on_free_atoms: true
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level: atom
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property: forces
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train_on_free_atoms: true
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|
stress:
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|
decomposition:
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|
stress_anisotropic:
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eval_on_free_atoms: true
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|
irrep_dim: 2
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|
level: system
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parent: stress
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train_on_free_atoms: true
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stress_isotropic:
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eval_on_free_atoms: true
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irrep_dim: 0
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level: system
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parent: stress
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train_on_free_atoms: true
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level: system
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property: stress
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relax_dataset: {}
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slurm:
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account: ocp
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cpus_per_task: 9
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folder: /fsx-ocp-med/lbluque/logs/omat-alex-mp/S2EFS/train/4460394
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gpus_per_node: 8
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job_id: '4460394'
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job_name: eqV2_86M_ft_alexmptraj_e20_f10_s1_cos16
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mem: 480GB
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nodes: 4
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ntasks_per_node: 8
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partition: learn
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qos: ocp_high
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time: 4320
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task: {}
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test_dataset: {}
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trainer: ocp
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val_dataset: {}
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2025-04-02 11:35:21 - root - INFO - Loading model: hydra
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2025-04-02 11:35:25 - root - WARNING - equiformerV2_energy_head (EquiformerV2EnergyHead) class is deprecated in favor of equiformerV2_scalar_head (EqV2ScalarHead)
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2025-04-02 11:35:25 - root - WARNING - equiformerV2_force_head (EquiformerV2ForceHead) class is deprecated in favor of equiformerV2_rank1_head (EqV2Rank1Head)
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2025-04-02 11:35:25 - root - INFO - Loaded HydraModel with 86589068 parameters.
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2025-04-02 11:35:25 - root - INFO - Loading checkpoint in inference-only mode, not loading keys associated with trainer state!
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2025-04-02 11:35:26 - root - WARNING - No seed has been set in modelcheckpoint or OCPCalculator! Results may not be reproducible on re-run
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2025-04-02 11:35:26 - mars_toolkit.compute.structure_opt - INFO - FairChem model initialized successfully
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2025-04-02 11:36:59 - root - INFO - Project root: /home/ubuntu/50T/lzy/mars-mcp/.venv/lib/python3.10/site-packages/fairchem
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2025-04-02 11:37:01 - root - INFO - amp: true
|
|
cmd:
|
|
checkpoint_dir: /home/ubuntu/50T/lzy/mars-mcp/checkpoints/2025-04-02-11-37-36
|
|
commit: core:603304e,experimental:NA
|
|
identifier: ''
|
|
logs_dir: /home/ubuntu/50T/lzy/mars-mcp/logs/wandb/2025-04-02-11-37-36
|
|
print_every: 100
|
|
results_dir: /home/ubuntu/50T/lzy/mars-mcp/results/2025-04-02-11-37-36
|
|
seed: null
|
|
timestamp_id: 2025-04-02-11-37-36
|
|
version: 1.9.0
|
|
dataset:
|
|
a2g_args:
|
|
r_energy: true
|
|
r_forces: true
|
|
r_stress: true
|
|
format: ase_db
|
|
transforms:
|
|
decompose_tensor:
|
|
decomposition:
|
|
stress_anisotropic:
|
|
irrep_dim: 2
|
|
stress_isotropic:
|
|
irrep_dim: 0
|
|
rank: 2
|
|
tensor: stress
|
|
element_references:
|
|
file: /fsx-ocp-med/shared/alex-10M/alex-mp-norms-refs/element_references.pt
|
|
normalizer:
|
|
file: /fsx-ocp-med/shared/alex-10M/alex-mp-norms-refs/normalizers.pt
|
|
evaluation_metrics:
|
|
metrics:
|
|
energy:
|
|
- mae
|
|
- mae_density
|
|
forces:
|
|
- mae
|
|
- forcesx_mae
|
|
- forcesy_mae
|
|
- forcesz_mae
|
|
- cosine_similarity
|
|
stress:
|
|
- mae
|
|
- mae_density
|
|
stress_anisotropic:
|
|
- mae
|
|
stress_isotropic:
|
|
- mae
|
|
primary_metric: energy_mae
|
|
gp_gpus: null
|
|
gpus: 0
|
|
logger: wandb
|
|
loss_functions:
|
|
- energy:
|
|
coefficient: 20
|
|
fn: mae_density
|
|
- forces:
|
|
coefficient: 10
|
|
fn: l2mae
|
|
- stress_isotropic:
|
|
coefficient: 1
|
|
fn: mae
|
|
- stress_anisotropic:
|
|
coefficient: 1
|
|
fn: mae
|
|
reduction: mean_all
|
|
model:
|
|
backbone:
|
|
alpha_drop: 0.1
|
|
attn_activation: silu
|
|
attn_alpha_channels: 64
|
|
attn_hidden_channels: 64
|
|
attn_value_channels: 16
|
|
avg_degree: 61.94676351484548
|
|
avg_num_nodes: 31.16592360068011
|
|
distance_function: gaussian
|
|
drop_path_rate: 0.1
|
|
edge_channels: 128
|
|
enforce_max_neighbors_strictly: false
|
|
ffn_activation: silu
|
|
ffn_hidden_channels: 128
|
|
grid_resolution: 18
|
|
lmax_list:
|
|
- 6
|
|
max_neighbors: 20
|
|
max_num_elements: 96
|
|
max_radius: 12.0
|
|
mmax_list:
|
|
- 4
|
|
model: equiformer_v2_backbone
|
|
norm_type: layer_norm_sh
|
|
num_distance_basis: 512
|
|
num_heads: 8
|
|
num_layers: 10
|
|
num_sphere_samples: 128
|
|
otf_graph: true
|
|
proj_drop: 0.0
|
|
share_atom_edge_embedding: false
|
|
sphere_channels: 128
|
|
use_atom_edge_embedding: true
|
|
use_attn_renorm: true
|
|
use_gate_act: false
|
|
use_grid_mlp: true
|
|
use_m_share_rad: false
|
|
use_pbc: true
|
|
use_pbc_single: true
|
|
use_s2_act_attn: false
|
|
use_sep_s2_act: true
|
|
weight_init: uniform
|
|
heads:
|
|
energy:
|
|
module: equiformer_v2_energy_head
|
|
forces:
|
|
module: equiformer_v2_force_head
|
|
stress:
|
|
decompose: true
|
|
module: rank2_symmetric_head
|
|
output_name: stress
|
|
use_source_target_embedding: true
|
|
name: hydra
|
|
otf_graph: true
|
|
pass_through_head_outputs: true
|
|
optim:
|
|
batch_size: 8
|
|
clip_grad_norm: 100
|
|
ema_decay: 0.999
|
|
eval_batch_size: 12
|
|
eval_every: 3000
|
|
load_balancing: atoms
|
|
lr_initial: 0.0002
|
|
max_epochs: 16
|
|
num_workers: 8
|
|
optimizer: AdamW
|
|
optimizer_params:
|
|
weight_decay: 0.001
|
|
scheduler: LambdaLR
|
|
scheduler_params:
|
|
epochs: 741904
|
|
lambda_type: cosine
|
|
lr: 0.0002
|
|
lr_min_factor: 0.01
|
|
warmup_epochs: 463
|
|
warmup_factor: 0.2
|
|
outputs:
|
|
energy:
|
|
level: system
|
|
property: energy
|
|
forces:
|
|
eval_on_free_atoms: true
|
|
level: atom
|
|
property: forces
|
|
train_on_free_atoms: true
|
|
stress:
|
|
decomposition:
|
|
stress_anisotropic:
|
|
eval_on_free_atoms: true
|
|
irrep_dim: 2
|
|
level: system
|
|
parent: stress
|
|
train_on_free_atoms: true
|
|
stress_isotropic:
|
|
eval_on_free_atoms: true
|
|
irrep_dim: 0
|
|
level: system
|
|
parent: stress
|
|
train_on_free_atoms: true
|
|
level: system
|
|
property: stress
|
|
relax_dataset: {}
|
|
slurm:
|
|
account: ocp
|
|
cpus_per_task: 9
|
|
folder: /fsx-ocp-med/lbluque/logs/omat-alex-mp/S2EFS/train/4460394
|
|
gpus_per_node: 8
|
|
job_id: '4460394'
|
|
job_name: eqV2_86M_ft_alexmptraj_e20_f10_s1_cos16
|
|
mem: 480GB
|
|
nodes: 4
|
|
ntasks_per_node: 8
|
|
partition: learn
|
|
qos: ocp_high
|
|
time: 4320
|
|
task: {}
|
|
test_dataset: {}
|
|
trainer: ocp
|
|
val_dataset: {}
|
|
|
|
2025-04-02 11:37:01 - root - INFO - Loading model: hydra
|
|
2025-04-02 11:37:04 - root - WARNING - equiformerV2_energy_head (EquiformerV2EnergyHead) class is deprecated in favor of equiformerV2_scalar_head (EqV2ScalarHead)
|
|
2025-04-02 11:37:04 - root - WARNING - equiformerV2_force_head (EquiformerV2ForceHead) class is deprecated in favor of equiformerV2_rank1_head (EqV2Rank1Head)
|
|
2025-04-02 11:37:05 - root - INFO - Loaded HydraModel with 86589068 parameters.
|
|
2025-04-02 11:37:05 - root - INFO - Loading checkpoint in inference-only mode, not loading keys associated with trainer state!
|
|
2025-04-02 11:37:05 - root - WARNING - No seed has been set in modelcheckpoint or OCPCalculator! Results may not be reproducible on re-run
|
|
2025-04-02 11:37:05 - mars_toolkit.compute.structure_opt - INFO - FairChem model initialized successfully
|
|
2025-04-02 12:32:21 - root - INFO - Project root: /home/ubuntu/50T/lzy/mars-mcp/.venv/lib/python3.10/site-packages/fairchem
|
|
2025-04-02 12:32:22 - root - INFO - amp: true
|
|
cmd:
|
|
checkpoint_dir: /home/ubuntu/50T/lzy/mars-mcp/checkpoints/2025-04-02-12-33-04
|
|
commit: core:603304e,experimental:NA
|
|
identifier: ''
|
|
logs_dir: /home/ubuntu/50T/lzy/mars-mcp/logs/wandb/2025-04-02-12-33-04
|
|
print_every: 100
|
|
results_dir: /home/ubuntu/50T/lzy/mars-mcp/results/2025-04-02-12-33-04
|
|
seed: null
|
|
timestamp_id: 2025-04-02-12-33-04
|
|
version: 1.9.0
|
|
dataset:
|
|
a2g_args:
|
|
r_energy: true
|
|
r_forces: true
|
|
r_stress: true
|
|
format: ase_db
|
|
transforms:
|
|
decompose_tensor:
|
|
decomposition:
|
|
stress_anisotropic:
|
|
irrep_dim: 2
|
|
stress_isotropic:
|
|
irrep_dim: 0
|
|
rank: 2
|
|
tensor: stress
|
|
element_references:
|
|
file: /fsx-ocp-med/shared/alex-10M/alex-mp-norms-refs/element_references.pt
|
|
normalizer:
|
|
file: /fsx-ocp-med/shared/alex-10M/alex-mp-norms-refs/normalizers.pt
|
|
evaluation_metrics:
|
|
metrics:
|
|
energy:
|
|
- mae
|
|
- mae_density
|
|
forces:
|
|
- mae
|
|
- forcesx_mae
|
|
- forcesy_mae
|
|
- forcesz_mae
|
|
- cosine_similarity
|
|
stress:
|
|
- mae
|
|
- mae_density
|
|
stress_anisotropic:
|
|
- mae
|
|
stress_isotropic:
|
|
- mae
|
|
primary_metric: energy_mae
|
|
gp_gpus: null
|
|
gpus: 0
|
|
logger: wandb
|
|
loss_functions:
|
|
- energy:
|
|
coefficient: 20
|
|
fn: mae_density
|
|
- forces:
|
|
coefficient: 10
|
|
fn: l2mae
|
|
- stress_isotropic:
|
|
coefficient: 1
|
|
fn: mae
|
|
- stress_anisotropic:
|
|
coefficient: 1
|
|
fn: mae
|
|
reduction: mean_all
|
|
model:
|
|
backbone:
|
|
alpha_drop: 0.1
|
|
attn_activation: silu
|
|
attn_alpha_channels: 64
|
|
attn_hidden_channels: 64
|
|
attn_value_channels: 16
|
|
avg_degree: 61.94676351484548
|
|
avg_num_nodes: 31.16592360068011
|
|
distance_function: gaussian
|
|
drop_path_rate: 0.1
|
|
edge_channels: 128
|
|
enforce_max_neighbors_strictly: false
|
|
ffn_activation: silu
|
|
ffn_hidden_channels: 128
|
|
grid_resolution: 18
|
|
lmax_list:
|
|
- 6
|
|
max_neighbors: 20
|
|
max_num_elements: 96
|
|
max_radius: 12.0
|
|
mmax_list:
|
|
- 4
|
|
model: equiformer_v2_backbone
|
|
norm_type: layer_norm_sh
|
|
num_distance_basis: 512
|
|
num_heads: 8
|
|
num_layers: 10
|
|
num_sphere_samples: 128
|
|
otf_graph: true
|
|
proj_drop: 0.0
|
|
share_atom_edge_embedding: false
|
|
sphere_channels: 128
|
|
use_atom_edge_embedding: true
|
|
use_attn_renorm: true
|
|
use_gate_act: false
|
|
use_grid_mlp: true
|
|
use_m_share_rad: false
|
|
use_pbc: true
|
|
use_pbc_single: true
|
|
use_s2_act_attn: false
|
|
use_sep_s2_act: true
|
|
weight_init: uniform
|
|
heads:
|
|
energy:
|
|
module: equiformer_v2_energy_head
|
|
forces:
|
|
module: equiformer_v2_force_head
|
|
stress:
|
|
decompose: true
|
|
module: rank2_symmetric_head
|
|
output_name: stress
|
|
use_source_target_embedding: true
|
|
name: hydra
|
|
otf_graph: true
|
|
pass_through_head_outputs: true
|
|
optim:
|
|
batch_size: 8
|
|
clip_grad_norm: 100
|
|
ema_decay: 0.999
|
|
eval_batch_size: 12
|
|
eval_every: 3000
|
|
load_balancing: atoms
|
|
lr_initial: 0.0002
|
|
max_epochs: 16
|
|
num_workers: 8
|
|
optimizer: AdamW
|
|
optimizer_params:
|
|
weight_decay: 0.001
|
|
scheduler: LambdaLR
|
|
scheduler_params:
|
|
epochs: 741904
|
|
lambda_type: cosine
|
|
lr: 0.0002
|
|
lr_min_factor: 0.01
|
|
warmup_epochs: 463
|
|
warmup_factor: 0.2
|
|
outputs:
|
|
energy:
|
|
level: system
|
|
property: energy
|
|
forces:
|
|
eval_on_free_atoms: true
|
|
level: atom
|
|
property: forces
|
|
train_on_free_atoms: true
|
|
stress:
|
|
decomposition:
|
|
stress_anisotropic:
|
|
eval_on_free_atoms: true
|
|
irrep_dim: 2
|
|
level: system
|
|
parent: stress
|
|
train_on_free_atoms: true
|
|
stress_isotropic:
|
|
eval_on_free_atoms: true
|
|
irrep_dim: 0
|
|
level: system
|
|
parent: stress
|
|
train_on_free_atoms: true
|
|
level: system
|
|
property: stress
|
|
relax_dataset: {}
|
|
slurm:
|
|
account: ocp
|
|
cpus_per_task: 9
|
|
folder: /fsx-ocp-med/lbluque/logs/omat-alex-mp/S2EFS/train/4460394
|
|
gpus_per_node: 8
|
|
job_id: '4460394'
|
|
job_name: eqV2_86M_ft_alexmptraj_e20_f10_s1_cos16
|
|
mem: 480GB
|
|
nodes: 4
|
|
ntasks_per_node: 8
|
|
partition: learn
|
|
qos: ocp_high
|
|
time: 4320
|
|
task: {}
|
|
test_dataset: {}
|
|
trainer: ocp
|
|
val_dataset: {}
|
|
|
|
2025-04-02 12:32:22 - root - INFO - Loading model: hydra
|
|
2025-04-02 12:32:25 - root - WARNING - equiformerV2_energy_head (EquiformerV2EnergyHead) class is deprecated in favor of equiformerV2_scalar_head (EqV2ScalarHead)
|
|
2025-04-02 12:32:25 - root - WARNING - equiformerV2_force_head (EquiformerV2ForceHead) class is deprecated in favor of equiformerV2_rank1_head (EqV2Rank1Head)
|
|
2025-04-02 12:32:26 - root - INFO - Loaded HydraModel with 86589068 parameters.
|
|
2025-04-02 12:32:26 - root - INFO - Loading checkpoint in inference-only mode, not loading keys associated with trainer state!
|
|
2025-04-02 12:32:26 - root - WARNING - No seed has been set in modelcheckpoint or OCPCalculator! Results may not be reproducible on re-run
|
|
2025-04-02 12:32:26 - mars_toolkit.compute.structure_opt - INFO - FairChem model initialized successfully
|
|
2025-04-02 12:41:48 - root - INFO - Project root: /home/ubuntu/50T/lzy/mars-mcp/.venv/lib/python3.10/site-packages/fairchem
|
|
2025-04-02 12:41:49 - root - INFO - amp: true
|
|
cmd:
|
|
checkpoint_dir: /home/ubuntu/50T/lzy/mars-mcp/checkpoints/2025-04-02-12-41-36
|
|
commit: core:603304e,experimental:NA
|
|
identifier: ''
|
|
logs_dir: /home/ubuntu/50T/lzy/mars-mcp/logs/wandb/2025-04-02-12-41-36
|
|
print_every: 100
|
|
results_dir: /home/ubuntu/50T/lzy/mars-mcp/results/2025-04-02-12-41-36
|
|
seed: null
|
|
timestamp_id: 2025-04-02-12-41-36
|
|
version: 1.9.0
|
|
dataset:
|
|
a2g_args:
|
|
r_energy: true
|
|
r_forces: true
|
|
r_stress: true
|
|
format: ase_db
|
|
transforms:
|
|
decompose_tensor:
|
|
decomposition:
|
|
stress_anisotropic:
|
|
irrep_dim: 2
|
|
stress_isotropic:
|
|
irrep_dim: 0
|
|
rank: 2
|
|
tensor: stress
|
|
element_references:
|
|
file: /fsx-ocp-med/shared/alex-10M/alex-mp-norms-refs/element_references.pt
|
|
normalizer:
|
|
file: /fsx-ocp-med/shared/alex-10M/alex-mp-norms-refs/normalizers.pt
|
|
evaluation_metrics:
|
|
metrics:
|
|
energy:
|
|
- mae
|
|
- mae_density
|
|
forces:
|
|
- mae
|
|
- forcesx_mae
|
|
- forcesy_mae
|
|
- forcesz_mae
|
|
- cosine_similarity
|
|
stress:
|
|
- mae
|
|
- mae_density
|
|
stress_anisotropic:
|
|
- mae
|
|
stress_isotropic:
|
|
- mae
|
|
primary_metric: energy_mae
|
|
gp_gpus: null
|
|
gpus: 0
|
|
logger: wandb
|
|
loss_functions:
|
|
- energy:
|
|
coefficient: 20
|
|
fn: mae_density
|
|
- forces:
|
|
coefficient: 10
|
|
fn: l2mae
|
|
- stress_isotropic:
|
|
coefficient: 1
|
|
fn: mae
|
|
- stress_anisotropic:
|
|
coefficient: 1
|
|
fn: mae
|
|
reduction: mean_all
|
|
model:
|
|
backbone:
|
|
alpha_drop: 0.1
|
|
attn_activation: silu
|
|
attn_alpha_channels: 64
|
|
attn_hidden_channels: 64
|
|
attn_value_channels: 16
|
|
avg_degree: 61.94676351484548
|
|
avg_num_nodes: 31.16592360068011
|
|
distance_function: gaussian
|
|
drop_path_rate: 0.1
|
|
edge_channels: 128
|
|
enforce_max_neighbors_strictly: false
|
|
ffn_activation: silu
|
|
ffn_hidden_channels: 128
|
|
grid_resolution: 18
|
|
lmax_list:
|
|
- 6
|
|
max_neighbors: 20
|
|
max_num_elements: 96
|
|
max_radius: 12.0
|
|
mmax_list:
|
|
- 4
|
|
model: equiformer_v2_backbone
|
|
norm_type: layer_norm_sh
|
|
num_distance_basis: 512
|
|
num_heads: 8
|
|
num_layers: 10
|
|
num_sphere_samples: 128
|
|
otf_graph: true
|
|
proj_drop: 0.0
|
|
share_atom_edge_embedding: false
|
|
sphere_channels: 128
|
|
use_atom_edge_embedding: true
|
|
use_attn_renorm: true
|
|
use_gate_act: false
|
|
use_grid_mlp: true
|
|
use_m_share_rad: false
|
|
use_pbc: true
|
|
use_pbc_single: true
|
|
use_s2_act_attn: false
|
|
use_sep_s2_act: true
|
|
weight_init: uniform
|
|
heads:
|
|
energy:
|
|
module: equiformer_v2_energy_head
|
|
forces:
|
|
module: equiformer_v2_force_head
|
|
stress:
|
|
decompose: true
|
|
module: rank2_symmetric_head
|
|
output_name: stress
|
|
use_source_target_embedding: true
|
|
name: hydra
|
|
otf_graph: true
|
|
pass_through_head_outputs: true
|
|
optim:
|
|
batch_size: 8
|
|
clip_grad_norm: 100
|
|
ema_decay: 0.999
|
|
eval_batch_size: 12
|
|
eval_every: 3000
|
|
load_balancing: atoms
|
|
lr_initial: 0.0002
|
|
max_epochs: 16
|
|
num_workers: 8
|
|
optimizer: AdamW
|
|
optimizer_params:
|
|
weight_decay: 0.001
|
|
scheduler: LambdaLR
|
|
scheduler_params:
|
|
epochs: 741904
|
|
lambda_type: cosine
|
|
lr: 0.0002
|
|
lr_min_factor: 0.01
|
|
warmup_epochs: 463
|
|
warmup_factor: 0.2
|
|
outputs:
|
|
energy:
|
|
level: system
|
|
property: energy
|
|
forces:
|
|
eval_on_free_atoms: true
|
|
level: atom
|
|
property: forces
|
|
train_on_free_atoms: true
|
|
stress:
|
|
decomposition:
|
|
stress_anisotropic:
|
|
eval_on_free_atoms: true
|
|
irrep_dim: 2
|
|
level: system
|
|
parent: stress
|
|
train_on_free_atoms: true
|
|
stress_isotropic:
|
|
eval_on_free_atoms: true
|
|
irrep_dim: 0
|
|
level: system
|
|
parent: stress
|
|
train_on_free_atoms: true
|
|
level: system
|
|
property: stress
|
|
relax_dataset: {}
|
|
slurm:
|
|
account: ocp
|
|
cpus_per_task: 9
|
|
folder: /fsx-ocp-med/lbluque/logs/omat-alex-mp/S2EFS/train/4460394
|
|
gpus_per_node: 8
|
|
job_id: '4460394'
|
|
job_name: eqV2_86M_ft_alexmptraj_e20_f10_s1_cos16
|
|
mem: 480GB
|
|
nodes: 4
|
|
ntasks_per_node: 8
|
|
partition: learn
|
|
qos: ocp_high
|
|
time: 4320
|
|
task: {}
|
|
test_dataset: {}
|
|
trainer: ocp
|
|
val_dataset: {}
|
|
|
|
2025-04-02 12:41:49 - root - INFO - Loading model: hydra
|
|
2025-04-02 12:41:52 - root - WARNING - equiformerV2_energy_head (EquiformerV2EnergyHead) class is deprecated in favor of equiformerV2_scalar_head (EqV2ScalarHead)
|
|
2025-04-02 12:41:52 - root - WARNING - equiformerV2_force_head (EquiformerV2ForceHead) class is deprecated in favor of equiformerV2_rank1_head (EqV2Rank1Head)
|
|
2025-04-02 12:41:52 - root - INFO - Loaded HydraModel with 86589068 parameters.
|
|
2025-04-02 12:41:52 - root - INFO - Loading checkpoint in inference-only mode, not loading keys associated with trainer state!
|
|
2025-04-02 12:41:53 - root - WARNING - No seed has been set in modelcheckpoint or OCPCalculator! Results may not be reproducible on re-run
|
|
2025-04-02 12:41:53 - mars_toolkit.compute.structure_opt - INFO - FairChem model initialized successfully
|
|
2025-04-02 12:44:38 - root - INFO - Project root: /home/ubuntu/50T/lzy/mars-mcp/.venv/lib/python3.10/site-packages/fairchem
|
|
2025-04-02 12:44:39 - root - INFO - amp: true
|
|
cmd:
|
|
checkpoint_dir: /home/ubuntu/50T/lzy/mars-mcp/checkpoints/2025-04-02-12-43-44
|
|
commit: core:603304e,experimental:NA
|
|
identifier: ''
|
|
logs_dir: /home/ubuntu/50T/lzy/mars-mcp/logs/wandb/2025-04-02-12-43-44
|
|
print_every: 100
|
|
results_dir: /home/ubuntu/50T/lzy/mars-mcp/results/2025-04-02-12-43-44
|
|
seed: null
|
|
timestamp_id: 2025-04-02-12-43-44
|
|
version: 1.9.0
|
|
dataset:
|
|
a2g_args:
|
|
r_energy: true
|
|
r_forces: true
|
|
r_stress: true
|
|
format: ase_db
|
|
transforms:
|
|
decompose_tensor:
|
|
decomposition:
|
|
stress_anisotropic:
|
|
irrep_dim: 2
|
|
stress_isotropic:
|
|
irrep_dim: 0
|
|
rank: 2
|
|
tensor: stress
|
|
element_references:
|
|
file: /fsx-ocp-med/shared/alex-10M/alex-mp-norms-refs/element_references.pt
|
|
normalizer:
|
|
file: /fsx-ocp-med/shared/alex-10M/alex-mp-norms-refs/normalizers.pt
|
|
evaluation_metrics:
|
|
metrics:
|
|
energy:
|
|
- mae
|
|
- mae_density
|
|
forces:
|
|
- mae
|
|
- forcesx_mae
|
|
- forcesy_mae
|
|
- forcesz_mae
|
|
- cosine_similarity
|
|
stress:
|
|
- mae
|
|
- mae_density
|
|
stress_anisotropic:
|
|
- mae
|
|
stress_isotropic:
|
|
- mae
|
|
primary_metric: energy_mae
|
|
gp_gpus: null
|
|
gpus: 0
|
|
logger: wandb
|
|
loss_functions:
|
|
- energy:
|
|
coefficient: 20
|
|
fn: mae_density
|
|
- forces:
|
|
coefficient: 10
|
|
fn: l2mae
|
|
- stress_isotropic:
|
|
coefficient: 1
|
|
fn: mae
|
|
- stress_anisotropic:
|
|
coefficient: 1
|
|
fn: mae
|
|
reduction: mean_all
|
|
model:
|
|
backbone:
|
|
alpha_drop: 0.1
|
|
attn_activation: silu
|
|
attn_alpha_channels: 64
|
|
attn_hidden_channels: 64
|
|
attn_value_channels: 16
|
|
avg_degree: 61.94676351484548
|
|
avg_num_nodes: 31.16592360068011
|
|
distance_function: gaussian
|
|
drop_path_rate: 0.1
|
|
edge_channels: 128
|
|
enforce_max_neighbors_strictly: false
|
|
ffn_activation: silu
|
|
ffn_hidden_channels: 128
|
|
grid_resolution: 18
|
|
lmax_list:
|
|
- 6
|
|
max_neighbors: 20
|
|
max_num_elements: 96
|
|
max_radius: 12.0
|
|
mmax_list:
|
|
- 4
|
|
model: equiformer_v2_backbone
|
|
norm_type: layer_norm_sh
|
|
num_distance_basis: 512
|
|
num_heads: 8
|
|
num_layers: 10
|
|
num_sphere_samples: 128
|
|
otf_graph: true
|
|
proj_drop: 0.0
|
|
share_atom_edge_embedding: false
|
|
sphere_channels: 128
|
|
use_atom_edge_embedding: true
|
|
use_attn_renorm: true
|
|
use_gate_act: false
|
|
use_grid_mlp: true
|
|
use_m_share_rad: false
|
|
use_pbc: true
|
|
use_pbc_single: true
|
|
use_s2_act_attn: false
|
|
use_sep_s2_act: true
|
|
weight_init: uniform
|
|
heads:
|
|
energy:
|
|
module: equiformer_v2_energy_head
|
|
forces:
|
|
module: equiformer_v2_force_head
|
|
stress:
|
|
decompose: true
|
|
module: rank2_symmetric_head
|
|
output_name: stress
|
|
use_source_target_embedding: true
|
|
name: hydra
|
|
otf_graph: true
|
|
pass_through_head_outputs: true
|
|
optim:
|
|
batch_size: 8
|
|
clip_grad_norm: 100
|
|
ema_decay: 0.999
|
|
eval_batch_size: 12
|
|
eval_every: 3000
|
|
load_balancing: atoms
|
|
lr_initial: 0.0002
|
|
max_epochs: 16
|
|
num_workers: 8
|
|
optimizer: AdamW
|
|
optimizer_params:
|
|
weight_decay: 0.001
|
|
scheduler: LambdaLR
|
|
scheduler_params:
|
|
epochs: 741904
|
|
lambda_type: cosine
|
|
lr: 0.0002
|
|
lr_min_factor: 0.01
|
|
warmup_epochs: 463
|
|
warmup_factor: 0.2
|
|
outputs:
|
|
energy:
|
|
level: system
|
|
property: energy
|
|
forces:
|
|
eval_on_free_atoms: true
|
|
level: atom
|
|
property: forces
|
|
train_on_free_atoms: true
|
|
stress:
|
|
decomposition:
|
|
stress_anisotropic:
|
|
eval_on_free_atoms: true
|
|
irrep_dim: 2
|
|
level: system
|
|
parent: stress
|
|
train_on_free_atoms: true
|
|
stress_isotropic:
|
|
eval_on_free_atoms: true
|
|
irrep_dim: 0
|
|
level: system
|
|
parent: stress
|
|
train_on_free_atoms: true
|
|
level: system
|
|
property: stress
|
|
relax_dataset: {}
|
|
slurm:
|
|
account: ocp
|
|
cpus_per_task: 9
|
|
folder: /fsx-ocp-med/lbluque/logs/omat-alex-mp/S2EFS/train/4460394
|
|
gpus_per_node: 8
|
|
job_id: '4460394'
|
|
job_name: eqV2_86M_ft_alexmptraj_e20_f10_s1_cos16
|
|
mem: 480GB
|
|
nodes: 4
|
|
ntasks_per_node: 8
|
|
partition: learn
|
|
qos: ocp_high
|
|
time: 4320
|
|
task: {}
|
|
test_dataset: {}
|
|
trainer: ocp
|
|
val_dataset: {}
|
|
|
|
2025-04-02 12:44:39 - root - INFO - Loading model: hydra
|
|
2025-04-02 12:44:43 - root - WARNING - equiformerV2_energy_head (EquiformerV2EnergyHead) class is deprecated in favor of equiformerV2_scalar_head (EqV2ScalarHead)
|
|
2025-04-02 12:44:43 - root - WARNING - equiformerV2_force_head (EquiformerV2ForceHead) class is deprecated in favor of equiformerV2_rank1_head (EqV2Rank1Head)
|
|
2025-04-02 12:44:43 - root - INFO - Loaded HydraModel with 86589068 parameters.
|
|
2025-04-02 12:44:43 - root - INFO - Loading checkpoint in inference-only mode, not loading keys associated with trainer state!
|
|
2025-04-02 12:44:43 - root - WARNING - No seed has been set in modelcheckpoint or OCPCalculator! Results may not be reproducible on re-run
|
|
2025-04-02 12:44:43 - mars_toolkit.compute.structure_opt - INFO - FairChem model initialized successfully
|
|
2025-04-02 12:45:04 - mars_toolkit.compute.structure_opt - ERROR - Failed to optimize structure: 'str' object has no attribute 'site_properties'
|
|
2025-04-02 12:45:04 - mars_toolkit.core.error_handlers - ERROR - Unexpected error: 'str' object has no attribute 'site_properties'
|
|
2025-04-02 12:47:19 - root - INFO - Project root: /home/ubuntu/50T/lzy/mars-mcp/.venv/lib/python3.10/site-packages/fairchem
|
|
2025-04-02 12:47:20 - root - INFO - amp: true
|
|
cmd:
|
|
checkpoint_dir: /home/ubuntu/50T/lzy/mars-mcp/checkpoints/2025-04-02-12-48-00
|
|
commit: core:603304e,experimental:NA
|
|
identifier: ''
|
|
logs_dir: /home/ubuntu/50T/lzy/mars-mcp/logs/wandb/2025-04-02-12-48-00
|
|
print_every: 100
|
|
results_dir: /home/ubuntu/50T/lzy/mars-mcp/results/2025-04-02-12-48-00
|
|
seed: null
|
|
timestamp_id: 2025-04-02-12-48-00
|
|
version: 1.9.0
|
|
dataset:
|
|
a2g_args:
|
|
r_energy: true
|
|
r_forces: true
|
|
r_stress: true
|
|
format: ase_db
|
|
transforms:
|
|
decompose_tensor:
|
|
decomposition:
|
|
stress_anisotropic:
|
|
irrep_dim: 2
|
|
stress_isotropic:
|
|
irrep_dim: 0
|
|
rank: 2
|
|
tensor: stress
|
|
element_references:
|
|
file: /fsx-ocp-med/shared/alex-10M/alex-mp-norms-refs/element_references.pt
|
|
normalizer:
|
|
file: /fsx-ocp-med/shared/alex-10M/alex-mp-norms-refs/normalizers.pt
|
|
evaluation_metrics:
|
|
metrics:
|
|
energy:
|
|
- mae
|
|
- mae_density
|
|
forces:
|
|
- mae
|
|
- forcesx_mae
|
|
- forcesy_mae
|
|
- forcesz_mae
|
|
- cosine_similarity
|
|
stress:
|
|
- mae
|
|
- mae_density
|
|
stress_anisotropic:
|
|
- mae
|
|
stress_isotropic:
|
|
- mae
|
|
primary_metric: energy_mae
|
|
gp_gpus: null
|
|
gpus: 0
|
|
logger: wandb
|
|
loss_functions:
|
|
- energy:
|
|
coefficient: 20
|
|
fn: mae_density
|
|
- forces:
|
|
coefficient: 10
|
|
fn: l2mae
|
|
- stress_isotropic:
|
|
coefficient: 1
|
|
fn: mae
|
|
- stress_anisotropic:
|
|
coefficient: 1
|
|
fn: mae
|
|
reduction: mean_all
|
|
model:
|
|
backbone:
|
|
alpha_drop: 0.1
|
|
attn_activation: silu
|
|
attn_alpha_channels: 64
|
|
attn_hidden_channels: 64
|
|
attn_value_channels: 16
|
|
avg_degree: 61.94676351484548
|
|
avg_num_nodes: 31.16592360068011
|
|
distance_function: gaussian
|
|
drop_path_rate: 0.1
|
|
edge_channels: 128
|
|
enforce_max_neighbors_strictly: false
|
|
ffn_activation: silu
|
|
ffn_hidden_channels: 128
|
|
grid_resolution: 18
|
|
lmax_list:
|
|
- 6
|
|
max_neighbors: 20
|
|
max_num_elements: 96
|
|
max_radius: 12.0
|
|
mmax_list:
|
|
- 4
|
|
model: equiformer_v2_backbone
|
|
norm_type: layer_norm_sh
|
|
num_distance_basis: 512
|
|
num_heads: 8
|
|
num_layers: 10
|
|
num_sphere_samples: 128
|
|
otf_graph: true
|
|
proj_drop: 0.0
|
|
share_atom_edge_embedding: false
|
|
sphere_channels: 128
|
|
use_atom_edge_embedding: true
|
|
use_attn_renorm: true
|
|
use_gate_act: false
|
|
use_grid_mlp: true
|
|
use_m_share_rad: false
|
|
use_pbc: true
|
|
use_pbc_single: true
|
|
use_s2_act_attn: false
|
|
use_sep_s2_act: true
|
|
weight_init: uniform
|
|
heads:
|
|
energy:
|
|
module: equiformer_v2_energy_head
|
|
forces:
|
|
module: equiformer_v2_force_head
|
|
stress:
|
|
decompose: true
|
|
module: rank2_symmetric_head
|
|
output_name: stress
|
|
use_source_target_embedding: true
|
|
name: hydra
|
|
otf_graph: true
|
|
pass_through_head_outputs: true
|
|
optim:
|
|
batch_size: 8
|
|
clip_grad_norm: 100
|
|
ema_decay: 0.999
|
|
eval_batch_size: 12
|
|
eval_every: 3000
|
|
load_balancing: atoms
|
|
lr_initial: 0.0002
|
|
max_epochs: 16
|
|
num_workers: 8
|
|
optimizer: AdamW
|
|
optimizer_params:
|
|
weight_decay: 0.001
|
|
scheduler: LambdaLR
|
|
scheduler_params:
|
|
epochs: 741904
|
|
lambda_type: cosine
|
|
lr: 0.0002
|
|
lr_min_factor: 0.01
|
|
warmup_epochs: 463
|
|
warmup_factor: 0.2
|
|
outputs:
|
|
energy:
|
|
level: system
|
|
property: energy
|
|
forces:
|
|
eval_on_free_atoms: true
|
|
level: atom
|
|
property: forces
|
|
train_on_free_atoms: true
|
|
stress:
|
|
decomposition:
|
|
stress_anisotropic:
|
|
eval_on_free_atoms: true
|
|
irrep_dim: 2
|
|
level: system
|
|
parent: stress
|
|
train_on_free_atoms: true
|
|
stress_isotropic:
|
|
eval_on_free_atoms: true
|
|
irrep_dim: 0
|
|
level: system
|
|
parent: stress
|
|
train_on_free_atoms: true
|
|
level: system
|
|
property: stress
|
|
relax_dataset: {}
|
|
slurm:
|
|
account: ocp
|
|
cpus_per_task: 9
|
|
folder: /fsx-ocp-med/lbluque/logs/omat-alex-mp/S2EFS/train/4460394
|
|
gpus_per_node: 8
|
|
job_id: '4460394'
|
|
job_name: eqV2_86M_ft_alexmptraj_e20_f10_s1_cos16
|
|
mem: 480GB
|
|
nodes: 4
|
|
ntasks_per_node: 8
|
|
partition: learn
|
|
qos: ocp_high
|
|
time: 4320
|
|
task: {}
|
|
test_dataset: {}
|
|
trainer: ocp
|
|
val_dataset: {}
|
|
|
|
2025-04-02 12:47:20 - root - INFO - Loading model: hydra
|
|
2025-04-02 12:47:24 - root - WARNING - equiformerV2_energy_head (EquiformerV2EnergyHead) class is deprecated in favor of equiformerV2_scalar_head (EqV2ScalarHead)
|
|
2025-04-02 12:47:24 - root - WARNING - equiformerV2_force_head (EquiformerV2ForceHead) class is deprecated in favor of equiformerV2_rank1_head (EqV2Rank1Head)
|
|
2025-04-02 12:47:24 - root - INFO - Loaded HydraModel with 86589068 parameters.
|
|
2025-04-02 12:47:24 - root - INFO - Loading checkpoint in inference-only mode, not loading keys associated with trainer state!
|
|
2025-04-02 12:47:24 - root - WARNING - No seed has been set in modelcheckpoint or OCPCalculator! Results may not be reproducible on re-run
|
|
2025-04-02 12:47:24 - mars_toolkit.compute.structure_opt - INFO - FairChem model initialized successfully
|