forked from ulissigroup/amptorch
-
Notifications
You must be signed in to change notification settings - Fork 0
/
stderr
418 lines (416 loc) · 34.6 KB
/
stderr
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
/storage/home/hpaceice1/asingh609/.conda/envs/amptorch/lib/python3.6/site-packages/ase/io/jsonio.py:122: VisibleDeprecationWarning: Creating an ndarray from ragged nested sequences (which is a list-or-tuple of lists-or-tuples-or ndarrays with different lengths or shapes) is deprecated. If you meant to do this, you must specify 'dtype=object' when creating the ndarray
a = np.array(obj)
Traceback (most recent call last):
File "train_final.py", line 63, in <module>
trainer.load_checkpoint('checkpoints/2020-11-29-21-36-44-test')
AttributeError: 'AtomsTrainer' object has no attribute 'load_checkpoint'
Traceback (most recent call last):
File "train_final.py", line 64, in <module>
trainer.train()
File "/storage/home/hpaceice1/asingh609/amptorch_amansingh/amptorch/trainer.py", line 218, in train
self.load()
File "/storage/home/hpaceice1/asingh609/amptorch_amansingh/amptorch/trainer.py", line 33, in load
self.load_dataset()
File "/storage/home/hpaceice1/asingh609/amptorch_amansingh/amptorch/trainer.py", line 110, in load_dataset
"scaling", {"type": "normalize", "range": (0, 1)}
File "/storage/home/hpaceice1/asingh609/amptorch_amansingh/amptorch/dataset.py", line 33, in __init__
raise NotImplementedError
NotImplementedError
Computing fingerprints: 0%| | 0/360 [00:00<?, ?it/s]Computing fingerprints: 0%| | 1/360 [00:00<01:22, 4.35it/s]Computing fingerprints: 1%| | 2/360 [00:00<01:26, 4.13it/s]Computing fingerprints: 1%| | 3/360 [00:00<01:26, 4.14it/s]Computing fingerprints: 1%| | 4/360 [00:01<01:30, 3.92it/s]Computing fingerprints: 1%|▏ | 5/360 [00:01<01:37, 3.64it/s]Computing fingerprints: 2%|▏ | 6/360 [00:01<01:28, 4.00it/s]Computing fingerprints: 2%|▏ | 7/360 [00:01<01:24, 4.17it/s]Computing fingerprints: 2%|▏ | 8/360 [00:01<01:22, 4.26it/s]Computing fingerprints: 2%|▎ | 9/360 [00:02<01:51, 3.16it/s]Computing fingerprints: 3%|▎ | 10/360 [00:02<01:51, 3.13it/s]Computing fingerprints: 3%|▎ | 11/360 [00:03<01:38, 3.56it/s]Computing fingerprints: 3%|▎ | 12/360 [00:03<01:41, 3.41it/s]Computing fingerprints: 4%|▎ | 13/360 [00:03<01:47, 3.23it/s]Computing fingerprints: 4%|▍ | 14/360 [00:03<01:33, 3.72it/s]Computing fingerprints: 4%|▍ | 15/360 [00:04<01:20, 4.27it/s]Computing fingerprints: 4%|▍ | 16/360 [00:04<01:32, 3.73it/s]Computing fingerprints: 5%|▍ | 17/360 [00:04<01:31, 3.76it/s]Computing fingerprints: 5%|▌ | 18/360 [00:04<01:28, 3.85it/s]Computing fingerprints: 5%|▌ | 19/360 [00:05<01:18, 4.35it/s]Computing fingerprints: 6%|▌ | 20/360 [00:05<01:10, 4.82it/s]Computing fingerprints: 6%|▌ | 21/360 [00:05<01:11, 4.75it/s]Computing fingerprints: 6%|▌ | 22/360 [00:05<01:15, 4.47it/s]Computing fingerprints: 6%|▋ | 23/360 [00:05<01:07, 5.01it/s]Computing fingerprints: 7%|▋ | 24/360 [00:06<01:14, 4.51it/s]Computing fingerprints: 7%|▋ | 25/360 [00:06<01:14, 4.50it/s]Computing fingerprints: 7%|▋ | 26/360 [00:06<01:09, 4.80it/s]Computing fingerprints: 8%|▊ | 27/360 [00:06<01:00, 5.49it/s]Computing fingerprints: 8%|▊ | 28/360 [00:06<01:06, 5.02it/s]Computing fingerprints: 8%|▊ | 29/360 [00:07<01:10, 4.72it/s]Computing fingerprints: 8%|▊ | 30/360 [00:07<01:15, 4.37it/s]Computing fingerprints: 9%|▊ | 31/360 [00:07<01:05, 5.04it/s]Computing fingerprints: 9%|▉ | 32/360 [00:07<01:11, 4.61it/s]Computing fingerprints: 9%|▉ | 33/360 [00:07<01:13, 4.48it/s]Computing fingerprints: 9%|▉ | 34/360 [00:08<01:24, 3.88it/s]Computing fingerprints: 10%|▉ | 35/360 [00:08<01:25, 3.80it/s]Computing fingerprints: 10%|█ | 36/360 [00:09<01:48, 3.00it/s]Computing fingerprints: 10%|█ | 37/360 [00:09<01:43, 3.12it/s]Computing fingerprints: 11%|█ | 38/360 [00:09<01:36, 3.34it/s]Computing fingerprints: 11%|█ | 39/360 [00:09<01:37, 3.28it/s]Computing fingerprints: 11%|█ | 40/360 [00:10<01:30, 3.52it/s]Computing fingerprints: 11%|█▏ | 41/360 [00:10<01:21, 3.91it/s]Computing fingerprints: 12%|█▏ | 42/360 [00:10<01:17, 4.09it/s]Computing fingerprints: 12%|█▏ | 43/360 [00:10<01:10, 4.52it/s]Computing fingerprints: 12%|█▏ | 44/360 [00:11<01:16, 4.13it/s]Computing fingerprints: 12%|█▎ | 45/360 [00:11<01:09, 4.53it/s]Computing fingerprints: 13%|█▎ | 46/360 [00:11<01:17, 4.04it/s]Computing fingerprints: 13%|█▎ | 47/360 [00:11<01:05, 4.81it/s]Computing fingerprints: 13%|█▎ | 48/360 [00:11<01:00, 5.11it/s]Computing fingerprints: 14%|█▎ | 49/360 [00:12<01:09, 4.48it/s]Computing fingerprints: 14%|█▍ | 50/360 [00:12<01:11, 4.32it/s]Computing fingerprints: 14%|█▍ | 51/360 [00:12<01:07, 4.61it/s]Computing fingerprints: 14%|█▍ | 52/360 [00:12<01:01, 4.99it/s]Computing fingerprints: 15%|█▍ | 53/360 [00:12<00:55, 5.48it/s]Computing fingerprints: 15%|█▌ | 54/360 [00:13<00:59, 5.16it/s]Computing fingerprints: 15%|█▌ | 55/360 [00:13<00:59, 5.08it/s]Computing fingerprints: 16%|█▌ | 56/360 [00:13<00:55, 5.47it/s]Computing fingerprints: 16%|█▌ | 57/360 [00:13<01:03, 4.78it/s]Computing fingerprints: 16%|█▌ | 58/360 [00:13<01:00, 4.96it/s]Computing fingerprints: 16%|█▋ | 59/360 [00:14<01:17, 3.88it/s]Computing fingerprints: 17%|█▋ | 60/360 [00:14<01:12, 4.12it/s]Computing fingerprints: 17%|█▋ | 61/360 [00:14<01:09, 4.30it/s]Computing fingerprints: 17%|█▋ | 62/360 [00:14<01:18, 3.81it/s]Computing fingerprints: 18%|█▊ | 63/360 [00:15<01:19, 3.76it/s]Computing fingerprints: 18%|█▊ | 64/360 [00:15<01:14, 3.97it/s]Computing fingerprints: 18%|█▊ | 65/360 [00:15<01:09, 4.25it/s]Computing fingerprints: 18%|█▊ | 66/360 [00:15<01:06, 4.39it/s]Computing fingerprints: 19%|█▊ | 67/360 [00:16<01:08, 4.25it/s]Computing fingerprints: 19%|█▉ | 68/360 [00:16<01:01, 4.72it/s]Computing fingerprints: 19%|█▉ | 69/360 [00:16<00:56, 5.18it/s]Computing fingerprints: 19%|█▉ | 70/360 [00:16<01:01, 4.73it/s]Computing fingerprints: 20%|█▉ | 71/360 [00:16<01:03, 4.58it/s]Computing fingerprints: 20%|██ | 72/360 [00:17<00:57, 5.01it/s]Computing fingerprints: 20%|██ | 73/360 [00:17<00:56, 5.06it/s]Computing fingerprints: 21%|██ | 74/360 [00:17<01:03, 4.54it/s]Computing fingerprints: 21%|██ | 75/360 [00:17<01:02, 4.57it/s]Computing fingerprints: 21%|██ | 76/360 [00:18<01:04, 4.40it/s]Computing fingerprints: 21%|██▏ | 77/360 [00:18<01:09, 4.07it/s]Computing fingerprints: 22%|██▏ | 78/360 [00:18<01:06, 4.22it/s]Computing fingerprints: 22%|██▏ | 79/360 [00:18<01:01, 4.55it/s]Computing fingerprints: 22%|██▏ | 80/360 [00:18<00:54, 5.13it/s]Computing fingerprints: 22%|██▎ | 81/360 [00:18<00:49, 5.67it/s]Computing fingerprints: 23%|██▎ | 82/360 [00:19<00:44, 6.24it/s]Computing fingerprints: 23%|██▎ | 83/360 [00:19<00:48, 5.66it/s]Computing fingerprints: 23%|██▎ | 84/360 [00:19<00:51, 5.33it/s]Computing fingerprints: 24%|██▎ | 85/360 [00:19<00:51, 5.29it/s]Computing fingerprints: 24%|██▍ | 86/360 [00:20<01:06, 4.10it/s]Computing fingerprints: 24%|██▍ | 87/360 [00:20<01:05, 4.15it/s]Computing fingerprints: 24%|██▍ | 88/360 [00:20<00:59, 4.57it/s]Computing fingerprints: 25%|██▍ | 89/360 [00:20<01:03, 4.27it/s]Computing fingerprints: 25%|██▌ | 90/360 [00:21<01:06, 4.08it/s]Computing fingerprints: 25%|██▌ | 91/360 [00:21<01:04, 4.14it/s]Computing fingerprints: 26%|██▌ | 92/360 [00:21<01:01, 4.35it/s]Computing fingerprints: 26%|██▌ | 93/360 [00:21<01:02, 4.24it/s]Computing fingerprints: 26%|██▌ | 94/360 [00:21<01:04, 4.11it/s]Computing fingerprints: 26%|██▋ | 95/360 [00:22<00:56, 4.67it/s]Computing fingerprints: 27%|██▋ | 96/360 [00:22<00:57, 4.57it/s]Computing fingerprints: 27%|██▋ | 97/360 [00:22<00:59, 4.45it/s]Computing fingerprints: 27%|██▋ | 98/360 [00:22<00:52, 5.01it/s]Computing fingerprints: 28%|██▊ | 99/360 [00:22<00:50, 5.13it/s]Computing fingerprints: 28%|██▊ | 100/360 [00:23<00:52, 4.92it/s]Computing fingerprints: 28%|██▊ | 101/360 [00:23<00:47, 5.48it/s]Computing fingerprints: 28%|██▊ | 102/360 [00:23<01:06, 3.91it/s]Computing fingerprints: 29%|██▊ | 103/360 [00:23<00:54, 4.69it/s]Computing fingerprints: 29%|██▉ | 105/360 [00:24<00:46, 5.52it/s]Computing fingerprints: 29%|██▉ | 106/360 [00:24<00:41, 6.08it/s]Computing fingerprints: 30%|██▉ | 107/360 [00:24<00:46, 5.41it/s]Computing fingerprints: 30%|███ | 108/360 [00:24<00:55, 4.54it/s]Computing fingerprints: 30%|███ | 109/360 [00:24<00:54, 4.57it/s]Computing fingerprints: 31%|███ | 110/360 [00:25<01:09, 3.58it/s]Computing fingerprints: 31%|███ | 111/360 [00:25<01:17, 3.20it/s]Computing fingerprints: 31%|███ | 112/360 [00:25<01:15, 3.29it/s]Computing fingerprints: 31%|███▏ | 113/360 [00:26<01:03, 3.90it/s]Computing fingerprints: 32%|███▏ | 114/360 [00:26<01:02, 3.91it/s]Computing fingerprints: 32%|███▏ | 115/360 [00:26<01:05, 3.74it/s]Computing fingerprints: 32%|███▏ | 116/360 [00:27<01:20, 3.05it/s]Computing fingerprints: 32%|███▎ | 117/360 [00:27<01:13, 3.30it/s]Computing fingerprints: 33%|███▎ | 118/360 [00:27<01:15, 3.19it/s]Computing fingerprints: 33%|███▎ | 119/360 [00:27<01:09, 3.48it/s]Computing fingerprints: 33%|███▎ | 120/360 [00:28<01:07, 3.55it/s]Computing fingerprints: 34%|███▎ | 121/360 [00:28<01:03, 3.74it/s]Computing fingerprints: 34%|███▍ | 122/360 [00:28<01:03, 3.77it/s]Computing fingerprints: 34%|███▍ | 123/360 [00:28<00:53, 4.43it/s]Computing fingerprints: 34%|███▍ | 124/360 [00:29<00:48, 4.86it/s]Computing fingerprints: 35%|███▍ | 125/360 [00:29<00:43, 5.41it/s]Computing fingerprints: 35%|███▌ | 127/360 [00:29<00:42, 5.50it/s]Computing fingerprints: 36%|███▌ | 128/360 [00:29<00:44, 5.27it/s]Computing fingerprints: 36%|███▌ | 129/360 [00:30<00:51, 4.47it/s]Computing fingerprints: 36%|███▌ | 130/360 [00:30<00:47, 4.82it/s]Computing fingerprints: 36%|███▋ | 131/360 [00:30<00:44, 5.20it/s]Computing fingerprints: 37%|███▋ | 132/360 [00:30<00:45, 5.02it/s]Computing fingerprints: 37%|███▋ | 133/360 [00:30<00:42, 5.32it/s]Computing fingerprints: 37%|███▋ | 134/360 [00:30<00:38, 5.84it/s]Computing fingerprints: 38%|███▊ | 135/360 [00:31<00:40, 5.51it/s]Computing fingerprints: 38%|███▊ | 136/360 [00:31<00:40, 5.53it/s]Computing fingerprints: 38%|███▊ | 137/360 [00:31<00:44, 5.06it/s]Computing fingerprints: 38%|███▊ | 138/360 [00:31<00:42, 5.25it/s]Computing fingerprints: 39%|███▊ | 139/360 [00:31<00:47, 4.70it/s]Computing fingerprints: 39%|███▉ | 140/360 [00:32<00:42, 5.19it/s]Computing fingerprints: 39%|███▉ | 141/360 [00:32<00:53, 4.09it/s]Computing fingerprints: 39%|███▉ | 142/360 [00:32<00:56, 3.87it/s]Computing fingerprints: 40%|███▉ | 143/360 [00:32<00:52, 4.10it/s]Computing fingerprints: 40%|████ | 144/360 [00:33<00:49, 4.33it/s]Computing fingerprints: 40%|████ | 145/360 [00:33<01:01, 3.52it/s]Computing fingerprints: 41%|████ | 146/360 [00:33<01:06, 3.22it/s]Computing fingerprints: 41%|████ | 147/360 [00:34<01:03, 3.36it/s]Computing fingerprints: 41%|████ | 148/360 [00:34<00:57, 3.70it/s]Computing fingerprints: 41%|████▏ | 149/360 [00:34<01:05, 3.20it/s]Computing fingerprints: 42%|████▏ | 150/360 [00:34<00:58, 3.57it/s]Computing fingerprints: 42%|████▏ | 151/360 [00:35<00:57, 3.63it/s]Computing fingerprints: 42%|████▏ | 152/360 [00:35<00:57, 3.63it/s]Computing fingerprints: 42%|████▎ | 153/360 [00:35<00:54, 3.80it/s]Computing fingerprints: 43%|████▎ | 154/360 [00:35<00:50, 4.07it/s]Computing fingerprints: 43%|████▎ | 155/360 [00:36<00:49, 4.13it/s]Computing fingerprints: 43%|████▎ | 156/360 [00:36<00:45, 4.44it/s]Computing fingerprints: 44%|████▎ | 157/360 [00:36<00:41, 4.84it/s]Computing fingerprints: 44%|████▍ | 158/360 [00:36<00:35, 5.69it/s]Computing fingerprints: 44%|████▍ | 159/360 [00:36<00:32, 6.11it/s]Computing fingerprints: 44%|████▍ | 160/360 [00:36<00:31, 6.26it/s]Computing fingerprints: 45%|████▍ | 161/360 [00:37<00:30, 6.47it/s]Computing fingerprints: 45%|████▌ | 162/360 [00:37<00:27, 7.13it/s]Computing fingerprints: 45%|████▌ | 163/360 [00:37<00:28, 6.93it/s]Computing fingerprints: 46%|████▌ | 164/360 [00:37<00:28, 6.96it/s]Computing fingerprints: 46%|████▌ | 165/360 [00:37<00:29, 6.51it/s]Computing fingerprints: 46%|████▌ | 166/360 [00:37<00:30, 6.31it/s]Computing fingerprints: 46%|████▋ | 167/360 [00:37<00:29, 6.63it/s]Computing fingerprints: 47%|████▋ | 168/360 [00:38<00:30, 6.34it/s]Computing fingerprints: 47%|████▋ | 169/360 [00:38<00:34, 5.50it/s]Computing fingerprints: 47%|████▋ | 170/360 [00:38<00:30, 6.25it/s]Computing fingerprints: 48%|████▊ | 171/360 [00:38<00:32, 5.82it/s]Computing fingerprints: 48%|████▊ | 172/360 [00:38<00:31, 5.98it/s]Computing fingerprints: 48%|████▊ | 173/360 [00:39<00:32, 5.76it/s]Computing fingerprints: 48%|████▊ | 174/360 [00:39<00:29, 6.34it/s]Computing fingerprints: 49%|████▊ | 175/360 [00:39<00:40, 4.52it/s]Computing fingerprints: 49%|████▉ | 176/360 [00:39<00:42, 4.34it/s]Computing fingerprints: 49%|████▉ | 177/360 [00:40<00:43, 4.25it/s]Computing fingerprints: 49%|████▉ | 178/360 [00:40<00:43, 4.16it/s]Computing fingerprints: 50%|████▉ | 179/360 [00:40<01:02, 2.91it/s]Computing fingerprints: 50%|█████ | 180/360 [00:41<01:00, 2.98it/s]Computing fingerprints: 50%|█████ | 181/360 [00:41<00:48, 3.66it/s]Computing fingerprints: 51%|█████ | 182/360 [00:41<00:46, 3.85it/s]Computing fingerprints: 51%|█████ | 183/360 [00:41<00:47, 3.75it/s]Computing fingerprints: 51%|█████ | 184/360 [00:42<00:46, 3.78it/s]Computing fingerprints: 51%|█████▏ | 185/360 [00:42<00:49, 3.55it/s]Computing fingerprints: 52%|█████▏ | 186/360 [00:42<00:46, 3.78it/s]Computing fingerprints: 52%|█████▏ | 187/360 [00:42<00:39, 4.36it/s]Computing fingerprints: 52%|█████▏ | 188/360 [00:43<00:42, 4.01it/s]Computing fingerprints: 52%|█████▎ | 189/360 [00:43<00:36, 4.71it/s]Computing fingerprints: 53%|█████▎ | 190/360 [00:43<00:34, 4.96it/s]Computing fingerprints: 53%|█████▎ | 191/360 [00:43<00:31, 5.35it/s]Computing fingerprints: 53%|█████▎ | 192/360 [00:43<00:32, 5.14it/s]Computing fingerprints: 54%|█████▎ | 193/360 [00:44<00:36, 4.52it/s]Computing fingerprints: 54%|█████▍ | 194/360 [00:44<00:35, 4.68it/s]Computing fingerprints: 54%|█████▍ | 195/360 [00:44<00:32, 5.10it/s]Computing fingerprints: 54%|█████▍ | 196/360 [00:44<00:28, 5.68it/s]Computing fingerprints: 55%|█████▍ | 197/360 [00:44<00:28, 5.80it/s]Computing fingerprints: 55%|█████▌ | 198/360 [00:44<00:29, 5.55it/s]Computing fingerprints: 55%|█████▌ | 199/360 [00:45<00:42, 3.80it/s]Computing fingerprints: 56%|█████▌ | 200/360 [00:45<00:44, 3.58it/s]Computing fingerprints: 56%|█████▌ | 201/360 [00:45<00:45, 3.49it/s]Computing fingerprints: 56%|█████▌ | 202/360 [00:46<00:45, 3.51it/s]Computing fingerprints: 56%|█████▋ | 203/360 [00:46<00:44, 3.51it/s]Computing fingerprints: 57%|█████▋ | 204/360 [00:46<00:42, 3.71it/s]Computing fingerprints: 57%|█████▋ | 205/360 [00:47<00:47, 3.25it/s]Computing fingerprints: 57%|█████▋ | 206/360 [00:47<00:53, 2.87it/s]Computing fingerprints: 57%|█████▊ | 207/360 [00:48<00:59, 2.59it/s]Computing fingerprints: 58%|█████▊ | 208/360 [00:48<01:02, 2.43it/s]Computing fingerprints: 58%|█████▊ | 209/360 [00:48<00:57, 2.61it/s]Computing fingerprints: 58%|█████▊ | 210/360 [00:49<00:48, 3.11it/s]Computing fingerprints: 59%|█████▊ | 211/360 [00:49<00:46, 3.21it/s]Computing fingerprints: 59%|█████▉ | 212/360 [00:49<00:47, 3.10it/s]Computing fingerprints: 59%|█████▉ | 213/360 [00:50<00:55, 2.65it/s]Computing fingerprints: 59%|█████▉ | 214/360 [00:50<00:49, 2.94it/s]Computing fingerprints: 60%|█████▉ | 215/360 [00:50<00:45, 3.21it/s]Computing fingerprints: 60%|██████ | 216/360 [00:50<00:41, 3.48it/s]Computing fingerprints: 60%|██████ | 217/360 [00:51<00:41, 3.48it/s]Computing fingerprints: 61%|██████ | 218/360 [00:51<00:39, 3.64it/s]Computing fingerprints: 61%|██████ | 219/360 [00:51<00:35, 4.01it/s]Computing fingerprints: 61%|██████ | 220/360 [00:51<00:32, 4.30it/s]Computing fingerprints: 61%|██████▏ | 221/360 [00:52<00:31, 4.36it/s]Computing fingerprints: 62%|██████▏ | 222/360 [00:52<00:34, 3.96it/s]Computing fingerprints: 62%|██████▏ | 223/360 [00:52<00:36, 3.75it/s]Computing fingerprints: 62%|██████▏ | 224/360 [00:52<00:33, 4.03it/s]Computing fingerprints: 62%|██████▎ | 225/360 [00:53<00:30, 4.40it/s]Computing fingerprints: 63%|██████▎ | 226/360 [00:53<00:29, 4.47it/s]Computing fingerprints: 63%|██████▎ | 227/360 [00:53<00:28, 4.73it/s]Computing fingerprints: 63%|██████▎ | 228/360 [00:53<00:33, 3.89it/s]Computing fingerprints: 64%|██████▎ | 229/360 [00:53<00:31, 4.12it/s]Computing fingerprints: 64%|██████▍ | 230/360 [00:54<00:29, 4.45it/s]Computing fingerprints: 64%|██████▍ | 231/360 [00:54<00:27, 4.69it/s]Computing fingerprints: 64%|██████▍ | 232/360 [00:54<00:26, 4.74it/s]Computing fingerprints: 65%|██████▍ | 233/360 [00:54<00:24, 5.09it/s]Computing fingerprints: 65%|██████▌ | 234/360 [00:54<00:23, 5.32it/s]Computing fingerprints: 65%|██████▌ | 235/360 [00:55<00:21, 5.80it/s]Computing fingerprints: 66%|██████▌ | 236/360 [00:55<00:24, 5.03it/s]Computing fingerprints: 66%|██████▌ | 237/360 [00:55<00:23, 5.22it/s]Computing fingerprints: 66%|██████▌ | 238/360 [00:55<00:31, 3.84it/s]Computing fingerprints: 66%|██████▋ | 239/360 [00:56<00:27, 4.39it/s]Computing fingerprints: 67%|██████▋ | 240/360 [00:56<00:26, 4.54it/s]Computing fingerprints: 67%|██████▋ | 241/360 [00:56<00:23, 5.05it/s]Computing fingerprints: 67%|██████▋ | 242/360 [00:56<00:27, 4.26it/s]Computing fingerprints: 68%|██████▊ | 243/360 [00:56<00:28, 4.04it/s]Computing fingerprints: 68%|██████▊ | 244/360 [00:57<00:27, 4.29it/s]Computing fingerprints: 68%|██████▊ | 245/360 [00:57<00:24, 4.78it/s]Computing fingerprints: 68%|██████▊ | 246/360 [00:57<00:26, 4.38it/s]Computing fingerprints: 69%|██████▊ | 247/360 [00:57<00:28, 3.91it/s]Computing fingerprints: 69%|██████▉ | 248/360 [00:58<00:27, 4.14it/s]Computing fingerprints: 69%|██████▉ | 249/360 [00:58<00:27, 4.04it/s]Computing fingerprints: 69%|██████▉ | 250/360 [00:58<00:28, 3.90it/s]Computing fingerprints: 70%|██████▉ | 251/360 [00:58<00:28, 3.89it/s]Computing fingerprints: 70%|███████ | 252/360 [00:59<00:35, 3.06it/s]Computing fingerprints: 70%|███████ | 253/360 [00:59<00:34, 3.11it/s]Computing fingerprints: 71%|███████ | 254/360 [00:59<00:29, 3.65it/s]Computing fingerprints: 71%|███████ | 255/360 [01:00<00:26, 3.96it/s]Computing fingerprints: 71%|███████ | 256/360 [01:00<00:24, 4.21it/s]Computing fingerprints: 71%|███████▏ | 257/360 [01:00<00:22, 4.64it/s]Computing fingerprints: 72%|███████▏ | 258/360 [01:00<00:28, 3.55it/s]Computing fingerprints: 72%|███████▏ | 259/360 [01:01<00:29, 3.44it/s]Computing fingerprints: 72%|███████▏ | 260/360 [01:01<00:28, 3.57it/s]Computing fingerprints: 72%|███████▎ | 261/360 [01:01<00:27, 3.59it/s]Computing fingerprints: 73%|███████▎ | 262/360 [01:02<00:27, 3.57it/s]Computing fingerprints: 73%|███████▎ | 263/360 [01:02<00:33, 2.87it/s]Computing fingerprints: 73%|███████▎ | 264/360 [01:02<00:30, 3.12it/s]Computing fingerprints: 74%|███████▎ | 265/360 [01:03<00:29, 3.19it/s]Computing fingerprints: 74%|███████▍ | 266/360 [01:03<00:24, 3.77it/s]Computing fingerprints: 74%|███████▍ | 267/360 [01:03<00:26, 3.56it/s]Computing fingerprints: 74%|███████▍ | 268/360 [01:03<00:23, 3.92it/s]Computing fingerprints: 75%|███████▍ | 269/360 [01:03<00:21, 4.17it/s]Computing fingerprints: 75%|███████▌ | 270/360 [01:04<00:28, 3.19it/s]Computing fingerprints: 75%|███████▌ | 271/360 [01:04<00:29, 3.05it/s]Computing fingerprints: 76%|███████▌ | 272/360 [01:04<00:23, 3.67it/s]Computing fingerprints: 76%|███████▌ | 273/360 [01:05<00:23, 3.71it/s]Computing fingerprints: 76%|███████▌ | 274/360 [01:05<00:21, 3.93it/s]Computing fingerprints: 76%|███████▋ | 275/360 [01:05<00:22, 3.80it/s]Computing fingerprints: 77%|███████▋ | 276/360 [01:06<00:27, 3.10it/s]Computing fingerprints: 77%|███████▋ | 277/360 [01:06<00:22, 3.62it/s]Computing fingerprints: 77%|███████▋ | 278/360 [01:06<00:20, 4.03it/s]Computing fingerprints: 78%|███████▊ | 279/360 [01:06<00:18, 4.48it/s]Computing fingerprints: 78%|███████▊ | 280/360 [01:06<00:17, 4.54it/s]Computing fingerprints: 78%|███████▊ | 281/360 [01:07<00:15, 5.06it/s]Computing fingerprints: 78%|███████▊ | 282/360 [01:07<00:16, 4.62it/s]Computing fingerprints: 79%|███████▊ | 283/360 [01:07<00:17, 4.37it/s]Computing fingerprints: 79%|███████▉ | 284/360 [01:07<00:15, 4.76it/s]Computing fingerprints: 79%|███████▉ | 285/360 [01:07<00:15, 4.79it/s]Computing fingerprints: 79%|███████▉ | 286/360 [01:08<00:13, 5.35it/s]Computing fingerprints: 80%|███████▉ | 287/360 [01:08<00:12, 5.83it/s]Computing fingerprints: 80%|████████ | 288/360 [01:08<00:12, 5.66it/s]Computing fingerprints: 80%|████████ | 289/360 [01:08<00:12, 5.80it/s]Computing fingerprints: 81%|████████ | 290/360 [01:08<00:12, 5.73it/s]Computing fingerprints: 81%|████████ | 291/360 [01:08<00:10, 6.50it/s]Computing fingerprints: 81%|████████ | 292/360 [01:09<00:10, 6.43it/s]Computing fingerprints: 81%|████████▏ | 293/360 [01:09<00:11, 5.78it/s]Computing fingerprints: 82%|████████▏ | 294/360 [01:09<00:11, 5.92it/s]Computing fingerprints: 82%|████████▏ | 295/360 [01:09<00:12, 5.22it/s]Computing fingerprints: 82%|████████▏ | 296/360 [01:10<00:16, 3.88it/s]Computing fingerprints: 82%|████████▎ | 297/360 [01:10<00:16, 3.75it/s]Computing fingerprints: 83%|████████▎ | 298/360 [01:10<00:15, 3.95it/s]Computing fingerprints: 83%|████████▎ | 299/360 [01:10<00:16, 3.80it/s]Computing fingerprints: 83%|████████▎ | 300/360 [01:11<00:16, 3.69it/s]Computing fingerprints: 84%|████████▎ | 301/360 [01:11<00:14, 4.14it/s]Computing fingerprints: 84%|████████▍ | 302/360 [01:11<00:13, 4.29it/s]Computing fingerprints: 84%|████████▍ | 303/360 [01:11<00:13, 4.15it/s]Computing fingerprints: 84%|████████▍ | 304/360 [01:11<00:12, 4.44it/s]Computing fingerprints: 85%|████████▍ | 305/360 [01:12<00:10, 5.15it/s]Computing fingerprints: 85%|████████▌ | 306/360 [01:12<00:10, 5.15it/s]Computing fingerprints: 85%|████████▌ | 307/360 [01:12<00:09, 5.43it/s]Computing fingerprints: 86%|████████▌ | 308/360 [01:12<00:08, 6.11it/s]Computing fingerprints: 86%|████████▌ | 309/360 [01:12<00:09, 5.61it/s]Computing fingerprints: 86%|████████▌ | 310/360 [01:12<00:09, 5.15it/s]Computing fingerprints: 86%|████████▋ | 311/360 [01:13<00:12, 4.05it/s]Computing fingerprints: 87%|████████▋ | 312/360 [01:13<00:10, 4.53it/s]Computing fingerprints: 87%|████████▋ | 313/360 [01:13<00:12, 3.65it/s]Computing fingerprints: 87%|████████▋ | 314/360 [01:14<00:13, 3.50it/s]Computing fingerprints: 88%|████████▊ | 315/360 [01:14<00:11, 4.02it/s]Computing fingerprints: 88%|████████▊ | 316/360 [01:14<00:11, 3.83it/s]Computing fingerprints: 88%|████████▊ | 317/360 [01:14<00:11, 3.64it/s]Computing fingerprints: 88%|████████▊ | 318/360 [01:15<00:10, 4.17it/s]Computing fingerprints: 89%|████████▊ | 319/360 [01:15<00:09, 4.41it/s]Computing fingerprints: 89%|████████▉ | 320/360 [01:15<00:08, 4.76it/s]Computing fingerprints: 89%|████████▉ | 321/360 [01:15<00:08, 4.76it/s]Computing fingerprints: 89%|████████▉ | 322/360 [01:15<00:07, 4.78it/s]Computing fingerprints: 90%|████████▉ | 323/360 [01:16<00:07, 4.87it/s]Computing fingerprints: 90%|█████████ | 324/360 [01:16<00:07, 4.88it/s]Computing fingerprints: 90%|█████████ | 325/360 [01:16<00:07, 4.68it/s]Computing fingerprints: 91%|█████████ | 326/360 [01:16<00:06, 4.90it/s]Computing fingerprints: 91%|█████████ | 327/360 [01:17<00:07, 4.18it/s]Computing fingerprints: 91%|█████████ | 328/360 [01:17<00:07, 4.27it/s]Computing fingerprints: 91%|█████████▏| 329/360 [01:17<00:08, 3.85it/s]Computing fingerprints: 92%|█████████▏| 330/360 [01:17<00:08, 3.62it/s]Computing fingerprints: 92%|█████████▏| 331/360 [01:18<00:07, 3.98it/s]Computing fingerprints: 92%|█████████▏| 332/360 [01:18<00:06, 4.04it/s]Computing fingerprints: 92%|█████████▎| 333/360 [01:18<00:06, 4.22it/s]Computing fingerprints: 93%|█████████▎| 334/360 [01:18<00:05, 4.50it/s]Computing fingerprints: 93%|█████████▎| 335/360 [01:18<00:05, 4.72it/s]Computing fingerprints: 93%|█████████▎| 336/360 [01:19<00:05, 4.31it/s]Computing fingerprints: 94%|█████████▎| 337/360 [01:19<00:05, 4.20it/s]Computing fingerprints: 94%|█████████▍| 338/360 [01:19<00:05, 3.69it/s]Computing fingerprints: 94%|█████████▍| 339/360 [01:19<00:05, 4.12it/s]Computing fingerprints: 94%|█████████▍| 340/360 [01:20<00:04, 4.12it/s]Computing fingerprints: 95%|█████████▍| 341/360 [01:20<00:04, 4.00it/s]Computing fingerprints: 95%|█████████▌| 342/360 [01:20<00:04, 4.40it/s]Computing fingerprints: 95%|█████████▌| 343/360 [01:20<00:03, 4.66it/s]Computing fingerprints: 96%|█████████▌| 344/360 [01:21<00:03, 4.93it/s]Computing fingerprints: 96%|█████████▌| 345/360 [01:21<00:03, 4.01it/s]Computing fingerprints: 96%|█████████▌| 346/360 [01:21<00:03, 4.37it/s]Computing fingerprints: 96%|█████████▋| 347/360 [01:21<00:02, 4.44it/s]Computing fingerprints: 97%|█████████▋| 348/360 [01:22<00:02, 4.45it/s]Computing fingerprints: 97%|█████████▋| 349/360 [01:22<00:02, 4.14it/s]Computing fingerprints: 97%|█████████▋| 350/360 [01:22<00:02, 4.31it/s]Computing fingerprints: 98%|█████████▊| 351/360 [01:22<00:02, 4.37it/s]Computing fingerprints: 98%|█████████▊| 352/360 [01:22<00:01, 4.88it/s]Computing fingerprints: 98%|█████████▊| 353/360 [01:23<00:01, 5.16it/s]Computing fingerprints: 98%|█████████▊| 354/360 [01:23<00:01, 5.45it/s]Computing fingerprints: 99%|█████████▊| 355/360 [01:23<00:01, 4.67it/s]Computing fingerprints: 99%|█████████▉| 356/360 [01:23<00:00, 4.32it/s]Computing fingerprints: 99%|█████████▉| 357/360 [01:24<00:00, 4.02it/s]Computing fingerprints: 99%|█████████▉| 358/360 [01:24<00:00, 4.76it/s]Computing fingerprints: 100%|█████████▉| 359/360 [01:24<00:00, 5.19it/s]Computing fingerprints: 100%|██████████| 360/360 [01:24<00:00, 5.36it/s]Computing fingerprints: 100%|██████████| 360/360 [01:24<00:00, 4.26it/s]
converting ASE atoms collection to Data objects: 0%| | 0/360 [00:00<?, ? systems/s]converting ASE atoms collection to Data objects: 6%|▌ | 20/360 [00:00<00:01, 195.19 systems/s]converting ASE atoms collection to Data objects: 11%|█ | 39/360 [00:00<00:01, 193.02 systems/s]converting ASE atoms collection to Data objects: 16%|█▌ | 58/360 [00:00<00:01, 191.99 systems/s]converting ASE atoms collection to Data objects: 21%|██▏ | 77/360 [00:00<00:01, 191.00 systems/s]converting ASE atoms collection to Data objects: 27%|██▋ | 96/360 [00:00<00:01, 190.28 systems/s]converting ASE atoms collection to Data objects: 32%|███▏ | 116/360 [00:00<00:01, 190.40 systems/s]converting ASE atoms collection to Data objects: 38%|███▊ | 136/360 [00:00<00:01, 190.32 systems/s]converting ASE atoms collection to Data objects: 43%|████▎ | 156/360 [00:00<00:01, 190.23 systems/s]converting ASE atoms collection to Data objects: 49%|████▊ | 175/360 [00:00<00:00, 190.15 systems/s]converting ASE atoms collection to Data objects: 54%|█████▍ | 195/360 [00:01<00:00, 190.25 systems/s]converting ASE atoms collection to Data objects: 60%|█████▉ | 215/360 [00:01<00:00, 191.09 systems/s]converting ASE atoms collection to Data objects: 65%|██████▌ | 235/360 [00:01<00:00, 191.21 systems/s]converting ASE atoms collection to Data objects: 71%|███████ | 255/360 [00:01<00:00, 191.09 systems/s]converting ASE atoms collection to Data objects: 76%|███████▋ | 275/360 [00:01<00:00, 190.80 systems/s]converting ASE atoms collection to Data objects: 82%|████████▏ | 295/360 [00:01<00:00, 190.52 systems/s]converting ASE atoms collection to Data objects: 88%|████████▊ | 315/360 [00:01<00:00, 190.61 systems/s]converting ASE atoms collection to Data objects: 93%|█████████▎| 335/360 [00:01<00:00, 190.59 systems/s]converting ASE atoms collection to Data objects: 99%|█████████▊| 355/360 [00:01<00:00, 190.70 systems/s]converting ASE atoms collection to Data objects: 100%|██████████| 360/360 [00:01<00:00, 190.49 systems/s]
Traceback (most recent call last):
File "train_final.py", line 75, in <module>
plt.scatter(true_energies, pred_energies)
File "/storage/home/hpaceice1/asingh609/.conda/envs/amptorch/lib/python3.6/site-packages/matplotlib/pyplot.py", line 3461, in scatter
ax = gca()
File "/storage/home/hpaceice1/asingh609/.conda/envs/amptorch/lib/python3.6/site-packages/matplotlib/pyplot.py", line 969, in gca
return gcf().gca(**kwargs)
File "/storage/home/hpaceice1/asingh609/.conda/envs/amptorch/lib/python3.6/site-packages/matplotlib/pyplot.py", line 586, in gcf
return figure()
File "/storage/home/hpaceice1/asingh609/.conda/envs/amptorch/lib/python3.6/site-packages/matplotlib/pyplot.py", line 533, in figure
**kwargs)
File "/storage/home/hpaceice1/asingh609/.conda/envs/amptorch/lib/python3.6/site-packages/matplotlib/backend_bases.py", line 161, in new_figure_manager
return cls.new_figure_manager_given_figure(num, fig)
File "/storage/home/hpaceice1/asingh609/.conda/envs/amptorch/lib/python3.6/site-packages/matplotlib/backends/_backend_tk.py", line 1046, in new_figure_manager_given_figure
window = Tk.Tk(className="matplotlib")
File "/storage/home/hpaceice1/asingh609/.conda/envs/amptorch/lib/python3.6/tkinter/__init__.py", line 2023, in __init__
self.tk = _tkinter.create(screenName, baseName, className, interactive, wantobjects, useTk, sync, use)
_tkinter.TclError: no display name and no $DISPLAY environment variable