Javirs--Ehul

/home/u2023170749/.conda/envs/comformer1/bin/python /home/u2023170749/code/0919/comformer/comformer/scripts/train_jarvis.py 
INFO: Pandarallel will run on 56 workers.
INFO: Pandarallel will use Memory file system to transfer data between the main process and workers.
fatal: not a git repository (or any parent up to mount point /home)
Stopping at filesystem boundary (GIT_DISCOVERY_ACROSS_FILESYSTEM not set).
name='iComformer' conv_layers=4 edge_layers=1 orig_atom_input_features=1148 atom_input_features=92 atom_hot_input_features=1056 edge_features=256 triplet_input_features=256 node_features=256 node_hot_features=256 fc_layers=1 fc_features=256 output_features=1 node_layer_head=1 edge_layer_head=1 nn_based=False link='identity' zero_inflated=False use_angle=False angle_lattice=False classification=False
{'dataset': 'dft_3d', 'target': 'formation_energy_peratom', 'epochs': 500, 'batch_size': 64, 'weight_decay': 1e-05, 'learning_rate': 0.001, 'criterion': 'mse', 'optimizer': 'adamw', 'scheduler': 'onecycle', 'save_dataloader': True, 'pin_memory': False, 'write_predictions': True, 'num_workers': 4, 'classification_threshold': None, 'atom_features': 'cgcnn', 'model': {'name': 'iComformer', 'use_angle': False}, 'cutoff': 4.0, 'max_neighbors': 25, 'matrix_input': False, 'pyg_input': True, 'use_lattice': True, 'use_angle': False, 'neighbor_strategy': 'k-nearest', 'output_dir': 'yourdir-javis-formation_energy_peratom-0918'}
config:
{'atom_features': 'cgcnn',
 'batch_size': 64,
 'classification_threshold': None,
 'criterion': 'mse',
 'cutoff': 4.0,
 'dataset': 'dft_3d',
 'distributed': False,
 'epochs': 500,
 'filename': 'sample',
 'id_tag': 'jid',
 'keep_data_order': False,
 'learning_rate': 0.001,
 'log_tensorboard': False,
 'matrix_input': False,
 'max_neighbors': 25,
 'model': {'angle_lattice': False,
           'atom_hot_input_features': 1056,
           'atom_input_features': 92,
           'classification': False,
           'conv_layers': 4,
           'edge_features': 256,
           'edge_layer_head': 1,
           'edge_layers': 1,
           'fc_features': 256,
           'fc_layers': 1,
           'link': 'identity',
           'name': 'iComformer',
           'nn_based': False,
           'node_features': 256,
           'node_hot_features': 256,
           'node_layer_head': 1,
           'orig_atom_input_features': 1148,
           'output_features': 1,
           'triplet_input_features': 256,
           'use_angle': False,
           'zero_inflated': False},
 'n_early_stopping': None,
 'n_test': None,
 'n_train': None,
 'n_val': None,
 'neighbor_strategy': 'k-nearest',
 'num_workers': 4,
 'optimizer': 'adamw',
 'output_dir': 'yourdir-javis-formation_energy_peratom-0918',
 'pin_memory': False,
 'progress': True,
 'pyg_input': True,
 'random_seed': 123,
 'save_dataloader': True,
 'scheduler': 'onecycle',
 'standard_scalar_and_pca': False,
 'store_outputs': True,
 'target': 'formation_energy_peratom',
 'target_multiplication_factor': None,
 'test_ratio': 0.1,
 'train_ratio': 0.8,
 'use_angle': False,
 'use_canonize': True,
 'use_lattice': True,
 'val_ratio': 0.1,
 'version': 'NA',
 'warmup_steps': 2000,
 'weight_decay': 1e-05,
 'write_checkpoint': True,
 'write_predictions': True}
Loading from saved file...
Make sure all the DataLoader params are same.
This module is made for debugging only.
22222222222222222222222222222222222222
train 44578
val 5572
test 5572
std train is none!
std train: 1.0
I am using the correct version of matformer
I am using the correct version of matformer
I am using the correct version of matformer
I am using the correct version of matformer
I am using the invariant version of EPCNet
config:
{'angle_lattice': False,
 'atom_hot_input_features': 1056,
 'atom_input_features': 92,
 'classification': False,
 'conv_layers': 4,
 'edge_features': 256,
 'edge_layer_head': 1,
 'edge_layers': 1,
 'fc_features': 256,
 'fc_layers': 1,
 'link': 'identity',
 'name': 'iComformer',
 'nn_based': False,
 'node_features': 256,
 'node_hot_features': 256,
 'node_layer_head': 1,
 'orig_atom_input_features': 1148,
 'output_features': 1,
 'triplet_input_features': 256,
 'use_angle': False,
 'zero_inflated': False}
Total size: 19.998493194580078
Total trainable parameter number 5236833
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Train_MAE: 0.0027
100%|███████████████████████████████████████| 5572/5572 [01:45<00:00, 52.79it/s]
Test MAE: 0.035742574688528116
train= {'loss': [0.040219342571565474, 0.019483758115220344, 0.01716311772664388, 0.007673226553818275, 0.006060459833035524, 0.07780575478213957, 0.0022193436650024064, 0.0018429697930127725, 0.001591053331035307, 0.0012915490687578574, 0.0009724785541665965, 0.000940338890442903, 0.0008140472673821723, 0.0006158360033884816, 0.0006555863067336466, 0.0003766777614752452, 0.0003382300465613946, 0.00022592153614279866, 0.0001899628289814653, 0.00013517805685599646, 8.25004609323096e-05, 6.924222769408391e-05, 5.860811356326629e-05, 5.2981132149011236e-05, 5.164594742758521e-05], 'mae': [0.14798808919972387, 0.10370563638621363, 0.0921938556364213, 0.06268333018511191, 0.055527407547523236, 0.253466770566743, 0.03371179514917834, 0.029331763585408527, 0.028022519473371834, 0.024207729032669944, 0.02075808760763585, 0.02127337044682996, 0.01974421945111505, 0.016160677219259328, 0.018629434464991778, 0.011866390019997784, 0.011389621372880607, 0.008487371192581352, 0.007766367375165567, 0.005529376282089058, 0.005003459494689415, 0.004263803876679519, 0.0034435809343710713, 0.0029064502524233414, 0.002747592398490029], 'neg_mae': [-0.14798808919972387, -0.10370563638621363, -0.0921938556364213, -0.06268333018511191, -0.055527407547523236, -0.253466770566743, -0.03371179514917834, -0.029331763585408527, -0.028022519473371834, -0.024207729032669944, -0.02075808760763585, -0.02127337044682996, -0.01974421945111505, -0.016160677219259328, -0.018629434464991778, -0.011866390019997784, -0.011389621372880607, -0.008487371192581352, -0.007766367375165567, -0.005529376282089058, -0.005003459494689415, -0.004263803876679519, -0.0034435809343710713, -0.0029064502524233414, -0.002747592398490029]}
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Toal time: 58498.277796030045




Process finished with exit code 0

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