Note
Click here to download the full example code
TRAM on a 1D double well¶
This example shows how to use the transition-based reweighting analysis method (TRAM) to estimate the free energies and Markov model of a simple double-well potential, sampled using umbrella sampling.
For more information see the TRAM estimator and
its respective TRAM tutorial.
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Running TRAM estimate - [inc: 4.1e-02]: 1%|1 | 10/1000 [00:00<00:10, 97.58it/s]
Running TRAM estimate - [inc: 3.2e-02]: 1%|1 | 11/1000 [00:00<00:10, 97.58it/s]
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Running TRAM estimate - [inc: 1.7e-02]: 1%|1 | 14/1000 [00:00<00:10, 97.58it/s]
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Running TRAM estimate - [inc: 5.8e-03]: 2%|2 | 20/1000 [00:00<00:10, 97.58it/s]
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Running TRAM estimate - [inc: 5.0e-03]: 2%|2 | 21/1000 [00:00<00:09, 102.07it/s]
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Running TRAM estimate - [inc: 2.2e-03]: 3%|3 | 30/1000 [00:00<00:09, 102.07it/s]
Running TRAM estimate - [inc: 2.1e-03]: 3%|3 | 31/1000 [00:00<00:09, 102.07it/s]
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Running TRAM estimate - [inc: 1.7e-03]: 5%|4 | 46/1000 [00:00<00:08, 109.37it/s]
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Running TRAM estimate - [inc: 1.7e-03]: 5%|4 | 48/1000 [00:00<00:08, 109.37it/s]
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Running TRAM estimate - [inc: 1.7e-03]: 5%|5 | 52/1000 [00:00<00:08, 109.37it/s]
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Running TRAM estimate - [inc: 1.7e-03]: 5%|5 | 54/1000 [00:00<00:08, 109.37it/s]
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Running TRAM estimate - [inc: 1.7e-03]: 6%|5 | 56/1000 [00:00<00:08, 109.37it/s]
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Running TRAM estimate - [inc: 1.7e-03]: 6%|5 | 59/1000 [00:00<00:08, 115.34it/s]
Running TRAM estimate - [inc: 1.6e-03]: 6%|6 | 60/1000 [00:00<00:08, 115.34it/s]
Running TRAM estimate - [inc: 1.6e-03]: 6%|6 | 61/1000 [00:00<00:08, 115.34it/s]
Running TRAM estimate - [inc: 1.6e-03]: 6%|6 | 62/1000 [00:00<00:08, 115.34it/s]
Running TRAM estimate - [inc: 1.6e-03]: 6%|6 | 63/1000 [00:00<00:08, 115.34it/s]
Running TRAM estimate - [inc: 1.6e-03]: 6%|6 | 64/1000 [00:00<00:08, 115.34it/s]
Running TRAM estimate - [inc: 1.6e-03]: 6%|6 | 65/1000 [00:00<00:08, 115.34it/s]
Running TRAM estimate - [inc: 1.6e-03]: 7%|6 | 66/1000 [00:00<00:08, 115.34it/s]
Running TRAM estimate - [inc: 1.6e-03]: 7%|6 | 67/1000 [00:00<00:08, 115.34it/s]
Running TRAM estimate - [inc: 1.6e-03]: 7%|6 | 68/1000 [00:00<00:08, 115.34it/s]
Running TRAM estimate - [inc: 1.6e-03]: 7%|6 | 69/1000 [00:00<00:08, 115.34it/s]
Running TRAM estimate - [inc: 1.6e-03]: 7%|7 | 70/1000 [00:00<00:08, 115.34it/s]
Running TRAM estimate - [inc: 1.6e-03]: 7%|7 | 71/1000 [00:00<00:08, 106.51it/s]
Running TRAM estimate - [inc: 1.6e-03]: 7%|7 | 71/1000 [00:00<00:08, 106.51it/s]
Running TRAM estimate - [inc: 1.6e-03]: 7%|7 | 72/1000 [00:00<00:08, 106.51it/s]
Running TRAM estimate - [inc: 1.6e-03]: 7%|7 | 73/1000 [00:00<00:08, 106.51it/s]
Running TRAM estimate - [inc: 1.6e-03]: 7%|7 | 74/1000 [00:00<00:08, 106.51it/s]
Running TRAM estimate - [inc: 1.6e-03]: 8%|7 | 75/1000 [00:00<00:08, 106.51it/s]
Running TRAM estimate - [inc: 1.6e-03]: 8%|7 | 76/1000 [00:00<00:08, 106.51it/s]
Running TRAM estimate - [inc: 1.6e-03]: 8%|7 | 77/1000 [00:00<00:08, 106.51it/s]
Running TRAM estimate - [inc: 1.6e-03]: 8%|7 | 78/1000 [00:00<00:08, 106.51it/s]
Running TRAM estimate - [inc: 1.6e-03]: 8%|7 | 79/1000 [00:00<00:08, 106.51it/s]
Running TRAM estimate - [inc: 1.6e-03]: 8%|8 | 80/1000 [00:00<00:08, 106.51it/s]
Running TRAM estimate - [inc: 1.6e-03]: 8%|8 | 81/1000 [00:00<00:08, 106.51it/s]
Running TRAM estimate - [inc: 1.6e-03]: 8%|8 | 82/1000 [00:00<00:08, 106.51it/s]
Running TRAM estimate - [inc: 1.6e-03]: 8%|8 | 83/1000 [00:00<00:08, 106.51it/s]
Running TRAM estimate - [inc: 1.6e-03]: 8%|8 | 84/1000 [00:00<00:08, 112.25it/s]
Running TRAM estimate - [inc: 1.6e-03]: 8%|8 | 84/1000 [00:00<00:08, 112.25it/s]
Running TRAM estimate - [inc: 1.6e-03]: 8%|8 | 85/1000 [00:00<00:08, 112.25it/s]
Running TRAM estimate - [inc: 1.6e-03]: 9%|8 | 86/1000 [00:00<00:08, 112.25it/s]
Running TRAM estimate - [inc: 1.6e-03]: 9%|8 | 87/1000 [00:00<00:08, 112.25it/s]
Running TRAM estimate - [inc: 1.6e-03]: 9%|8 | 88/1000 [00:00<00:08, 112.25it/s]
Running TRAM estimate - [inc: 1.6e-03]: 9%|8 | 89/1000 [00:00<00:08, 112.25it/s]
Running TRAM estimate - [inc: 1.6e-03]: 9%|9 | 90/1000 [00:00<00:08, 112.25it/s]
Running TRAM estimate - [inc: 1.6e-03]: 9%|9 | 91/1000 [00:00<00:08, 112.25it/s]
Running TRAM estimate - [inc: 1.6e-03]: 9%|9 | 92/1000 [00:00<00:08, 112.25it/s]
Running TRAM estimate - [inc: 1.6e-03]: 9%|9 | 93/1000 [00:00<00:08, 112.25it/s]
Running TRAM estimate - [inc: 1.6e-03]: 9%|9 | 94/1000 [00:00<00:08, 112.25it/s]
Running TRAM estimate - [inc: 1.6e-03]: 10%|9 | 95/1000 [00:00<00:08, 112.25it/s]
Running TRAM estimate - [inc: 1.6e-03]: 10%|9 | 96/1000 [00:00<00:08, 112.25it/s]
Running TRAM estimate - [inc: 1.6e-03]: 10%|9 | 97/1000 [00:00<00:07, 116.73it/s]
Running TRAM estimate - [inc: 1.6e-03]: 10%|9 | 97/1000 [00:00<00:07, 116.73it/s]
Running TRAM estimate - [inc: 1.6e-03]: 10%|9 | 98/1000 [00:00<00:07, 116.73it/s]
Running TRAM estimate - [inc: 1.6e-03]: 10%|9 | 99/1000 [00:00<00:07, 116.73it/s]
Running TRAM estimate - [inc: 1.6e-03]: 10%|# | 100/1000 [00:00<00:07, 116.73it/s]
Running TRAM estimate - [inc: 1.6e-03]: 10%|# | 101/1000 [00:00<00:07, 116.73it/s]
Running TRAM estimate - [inc: 1.6e-03]: 10%|# | 102/1000 [00:00<00:07, 116.73it/s]
Running TRAM estimate - [inc: 1.6e-03]: 10%|# | 103/1000 [00:00<00:07, 116.73it/s]
Running TRAM estimate - [inc: 1.6e-03]: 10%|# | 104/1000 [00:00<00:07, 116.73it/s]
Running TRAM estimate - [inc: 1.6e-03]: 10%|# | 105/1000 [00:00<00:07, 116.73it/s]
Running TRAM estimate - [inc: 1.6e-03]: 11%|# | 106/1000 [00:00<00:07, 116.73it/s]
Running TRAM estimate - [inc: 1.6e-03]: 11%|# | 107/1000 [00:00<00:07, 116.73it/s]
Running TRAM estimate - [inc: 1.6e-03]: 11%|# | 108/1000 [00:00<00:07, 116.73it/s]
Running TRAM estimate - [inc: 1.6e-03]: 11%|# | 109/1000 [00:00<00:07, 116.73it/s]
Running TRAM estimate - [inc: 1.6e-03]: 11%|#1 | 110/1000 [00:00<00:07, 118.95it/s]
Running TRAM estimate - [inc: 1.6e-03]: 11%|#1 | 110/1000 [00:00<00:07, 118.95it/s]
Running TRAM estimate - [inc: 1.6e-03]: 11%|#1 | 111/1000 [00:00<00:07, 118.95it/s]
Running TRAM estimate - [inc: 1.6e-03]: 11%|#1 | 112/1000 [00:00<00:07, 118.95it/s]
Running TRAM estimate - [inc: 1.6e-03]: 11%|#1 | 113/1000 [00:01<00:07, 118.95it/s]
Running TRAM estimate - [inc: 1.6e-03]: 11%|#1 | 114/1000 [00:01<00:07, 118.95it/s]
Running TRAM estimate - [inc: 1.6e-03]: 12%|#1 | 115/1000 [00:01<00:07, 118.95it/s]
Running TRAM estimate - [inc: 1.6e-03]: 12%|#1 | 116/1000 [00:01<00:07, 118.95it/s]
Running TRAM estimate - [inc: 1.6e-03]: 12%|#1 | 117/1000 [00:01<00:07, 118.95it/s]
Running TRAM estimate - [inc: 1.6e-03]: 12%|#1 | 118/1000 [00:01<00:07, 118.95it/s]
Running TRAM estimate - [inc: 1.6e-03]: 12%|#1 | 119/1000 [00:01<00:07, 118.95it/s]
Running TRAM estimate - [inc: 1.6e-03]: 12%|#2 | 120/1000 [00:01<00:07, 118.95it/s]
Running TRAM estimate - [inc: 1.6e-03]: 12%|#2 | 121/1000 [00:01<00:07, 118.95it/s]
Running TRAM estimate - [inc: 1.6e-03]: 12%|#2 | 122/1000 [00:01<00:07, 115.10it/s]
Running TRAM estimate - [inc: 1.6e-03]: 12%|#2 | 122/1000 [00:01<00:07, 115.10it/s]
Running TRAM estimate - [inc: 1.6e-03]: 12%|#2 | 123/1000 [00:01<00:07, 115.10it/s]
Running TRAM estimate - [inc: 1.6e-03]: 12%|#2 | 124/1000 [00:01<00:07, 115.10it/s]
Running TRAM estimate - [inc: 1.6e-03]: 12%|#2 | 125/1000 [00:01<00:07, 115.10it/s]
Running TRAM estimate - [inc: 1.6e-03]: 13%|#2 | 126/1000 [00:01<00:07, 115.10it/s]
Running TRAM estimate - [inc: 1.6e-03]: 13%|#2 | 127/1000 [00:01<00:07, 115.10it/s]
Running TRAM estimate - [inc: 1.6e-03]: 13%|#2 | 128/1000 [00:01<00:07, 115.10it/s]
Running TRAM estimate - [inc: 1.6e-03]: 13%|#2 | 129/1000 [00:01<00:07, 115.10it/s]
Running TRAM estimate - [inc: 1.6e-03]: 13%|#3 | 130/1000 [00:01<00:07, 115.10it/s]
Running TRAM estimate - [inc: 1.6e-03]: 13%|#3 | 131/1000 [00:01<00:07, 115.10it/s]
Running TRAM estimate - [inc: 1.6e-03]: 13%|#3 | 132/1000 [00:01<00:07, 115.10it/s]
Running TRAM estimate - [inc: 1.6e-03]: 13%|#3 | 133/1000 [00:01<00:07, 115.10it/s]
Running TRAM estimate - [inc: 1.6e-03]: 13%|#3 | 134/1000 [00:01<00:07, 115.10it/s]
Running TRAM estimate - [inc: 1.6e-03]: 14%|#3 | 135/1000 [00:01<00:07, 119.24it/s]
Running TRAM estimate - [inc: 1.6e-03]: 14%|#3 | 135/1000 [00:01<00:07, 119.24it/s]
Running TRAM estimate - [inc: 1.6e-03]: 14%|#3 | 136/1000 [00:01<00:07, 119.24it/s]
Running TRAM estimate - [inc: 1.6e-03]: 14%|#3 | 137/1000 [00:01<00:07, 119.24it/s]
Running TRAM estimate - [inc: 1.6e-03]: 14%|#3 | 138/1000 [00:01<00:07, 119.24it/s]
Running TRAM estimate - [inc: 1.6e-03]: 14%|#3 | 139/1000 [00:01<00:07, 119.24it/s]
Running TRAM estimate - [inc: 1.6e-03]: 14%|#4 | 140/1000 [00:01<00:07, 119.24it/s]
Running TRAM estimate - [inc: 1.6e-03]: 14%|#4 | 141/1000 [00:01<00:07, 119.24it/s]
Running TRAM estimate - [inc: 1.6e-03]: 14%|#4 | 142/1000 [00:01<00:07, 119.24it/s]
Running TRAM estimate - [inc: 1.6e-03]: 14%|#4 | 143/1000 [00:01<00:07, 119.24it/s]
Running TRAM estimate - [inc: 1.6e-03]: 14%|#4 | 144/1000 [00:01<00:07, 119.24it/s]
Running TRAM estimate - [inc: 1.6e-03]: 14%|#4 | 145/1000 [00:01<00:07, 119.24it/s]
Running TRAM estimate - [inc: 1.6e-03]: 15%|#4 | 146/1000 [00:01<00:07, 119.24it/s]
Running TRAM estimate - [inc: 1.6e-03]: 15%|#4 | 147/1000 [00:01<00:07, 119.24it/s]
Running TRAM estimate - [inc: 1.6e-03]: 15%|#4 | 148/1000 [00:01<00:07, 120.81it/s]
Running TRAM estimate - [inc: 1.6e-03]: 15%|#4 | 148/1000 [00:01<00:07, 120.81it/s]
Running TRAM estimate - [inc: 1.6e-03]: 15%|#4 | 149/1000 [00:01<00:07, 120.81it/s]
Running TRAM estimate - [inc: 1.5e-03]: 15%|#5 | 150/1000 [00:01<00:07, 120.81it/s]
Running TRAM estimate - [inc: 1.5e-03]: 15%|#5 | 151/1000 [00:01<00:07, 120.81it/s]
Running TRAM estimate - [inc: 1.5e-03]: 15%|#5 | 152/1000 [00:01<00:07, 120.81it/s]
Running TRAM estimate - [inc: 1.5e-03]: 15%|#5 | 153/1000 [00:01<00:07, 120.81it/s]
Running TRAM estimate - [inc: 1.5e-03]: 15%|#5 | 154/1000 [00:01<00:07, 120.81it/s]
Running TRAM estimate - [inc: 1.5e-03]: 16%|#5 | 155/1000 [00:01<00:06, 120.81it/s]
Running TRAM estimate - [inc: 1.5e-03]: 16%|#5 | 156/1000 [00:01<00:06, 120.81it/s]
Running TRAM estimate - [inc: 1.5e-03]: 16%|#5 | 157/1000 [00:01<00:06, 120.81it/s]
Running TRAM estimate - [inc: 1.5e-03]: 16%|#5 | 158/1000 [00:01<00:06, 120.81it/s]
Running TRAM estimate - [inc: 1.5e-03]: 16%|#5 | 159/1000 [00:01<00:06, 120.81it/s]
Running TRAM estimate - [inc: 1.5e-03]: 16%|#6 | 160/1000 [00:01<00:06, 120.81it/s]
Running TRAM estimate - [inc: 1.5e-03]: 16%|#6 | 161/1000 [00:01<00:06, 122.89it/s]
Running TRAM estimate - [inc: 1.5e-03]: 16%|#6 | 161/1000 [00:01<00:06, 122.89it/s]
Running TRAM estimate - [inc: 1.5e-03]: 16%|#6 | 162/1000 [00:01<00:06, 122.89it/s]
Running TRAM estimate - [inc: 1.5e-03]: 16%|#6 | 163/1000 [00:01<00:06, 122.89it/s]
Running TRAM estimate - [inc: 1.5e-03]: 16%|#6 | 164/1000 [00:01<00:06, 122.89it/s]
Running TRAM estimate - [inc: 1.5e-03]: 16%|#6 | 165/1000 [00:01<00:06, 122.89it/s]
Running TRAM estimate - [inc: 1.5e-03]: 17%|#6 | 166/1000 [00:01<00:06, 122.89it/s]
Running TRAM estimate - [inc: 1.5e-03]: 17%|#6 | 167/1000 [00:01<00:06, 122.89it/s]
Running TRAM estimate - [inc: 1.5e-03]: 17%|#6 | 168/1000 [00:01<00:06, 122.89it/s]
Running TRAM estimate - [inc: 1.5e-03]: 17%|#6 | 169/1000 [00:01<00:06, 122.89it/s]
Running TRAM estimate - [inc: 1.5e-03]: 17%|#7 | 170/1000 [00:01<00:06, 122.89it/s]
Running TRAM estimate - [inc: 1.5e-03]: 17%|#7 | 171/1000 [00:01<00:06, 122.89it/s]
Running TRAM estimate - [inc: 1.5e-03]: 17%|#7 | 172/1000 [00:01<00:06, 122.89it/s]
Running TRAM estimate - [inc: 1.5e-03]: 17%|#7 | 173/1000 [00:01<00:06, 122.89it/s]
Running TRAM estimate - [inc: 1.5e-03]: 17%|#7 | 174/1000 [00:01<00:06, 124.72it/s]
Running TRAM estimate - [inc: 1.5e-03]: 17%|#7 | 174/1000 [00:01<00:06, 124.72it/s]
Running TRAM estimate - [inc: 1.5e-03]: 18%|#7 | 175/1000 [00:01<00:06, 124.72it/s]
Running TRAM estimate - [inc: 1.5e-03]: 18%|#7 | 176/1000 [00:01<00:06, 124.72it/s]
Running TRAM estimate - [inc: 1.5e-03]: 18%|#7 | 177/1000 [00:01<00:06, 124.72it/s]
Running TRAM estimate - [inc: 1.5e-03]: 18%|#7 | 178/1000 [00:01<00:06, 124.72it/s]
Running TRAM estimate - [inc: 1.5e-03]: 18%|#7 | 179/1000 [00:01<00:06, 124.72it/s]
Running TRAM estimate - [inc: 1.5e-03]: 18%|#8 | 180/1000 [00:01<00:06, 124.72it/s]
Running TRAM estimate - [inc: 1.5e-03]: 18%|#8 | 181/1000 [00:01<00:06, 124.72it/s]
Running TRAM estimate - [inc: 1.5e-03]: 18%|#8 | 182/1000 [00:01<00:06, 124.72it/s]
Running TRAM estimate - [inc: 1.5e-03]: 18%|#8 | 183/1000 [00:01<00:06, 124.72it/s]
Running TRAM estimate - [inc: 1.5e-03]: 18%|#8 | 184/1000 [00:01<00:06, 124.72it/s]
Running TRAM estimate - [inc: 1.5e-03]: 18%|#8 | 185/1000 [00:01<00:06, 124.72it/s]
Running TRAM estimate - [inc: 1.5e-03]: 19%|#8 | 186/1000 [00:01<00:06, 124.72it/s]
Running TRAM estimate - [inc: 1.5e-03]: 19%|#8 | 187/1000 [00:01<00:06, 125.67it/s]
Running TRAM estimate - [inc: 1.5e-03]: 19%|#8 | 187/1000 [00:01<00:06, 125.67it/s]
Running TRAM estimate - [inc: 1.5e-03]: 19%|#8 | 188/1000 [00:01<00:06, 125.67it/s]
Running TRAM estimate - [inc: 1.5e-03]: 19%|#8 | 189/1000 [00:01<00:06, 125.67it/s]
Running TRAM estimate - [inc: 1.5e-03]: 19%|#9 | 190/1000 [00:01<00:06, 125.67it/s]
Running TRAM estimate - [inc: 1.5e-03]: 19%|#9 | 191/1000 [00:01<00:06, 125.67it/s]
Running TRAM estimate - [inc: 1.5e-03]: 19%|#9 | 192/1000 [00:01<00:06, 125.67it/s]
Running TRAM estimate - [inc: 1.5e-03]: 19%|#9 | 193/1000 [00:01<00:06, 125.67it/s]
Running TRAM estimate - [inc: 1.5e-03]: 19%|#9 | 194/1000 [00:01<00:06, 125.67it/s]
Running TRAM estimate - [inc: 1.5e-03]: 20%|#9 | 195/1000 [00:01<00:06, 125.67it/s]
Running TRAM estimate - [inc: 1.5e-03]: 20%|#9 | 196/1000 [00:01<00:06, 125.67it/s]
Running TRAM estimate - [inc: 1.5e-03]: 20%|#9 | 197/1000 [00:01<00:06, 125.67it/s]
Running TRAM estimate - [inc: 1.5e-03]: 20%|#9 | 198/1000 [00:01<00:06, 125.67it/s]
Running TRAM estimate - [inc: 1.5e-03]: 20%|#9 | 199/1000 [00:01<00:06, 125.67it/s]
Running TRAM estimate - [inc: 1.5e-03]: 20%|## | 200/1000 [00:01<00:06, 119.08it/s]
Running TRAM estimate - [inc: 1.5e-03]: 20%|## | 200/1000 [00:01<00:06, 119.08it/s]
Running TRAM estimate - [inc: 1.5e-03]: 20%|## | 201/1000 [00:01<00:06, 119.08it/s]
Running TRAM estimate - [inc: 1.5e-03]: 20%|## | 202/1000 [00:01<00:06, 119.08it/s]
Running TRAM estimate - [inc: 1.5e-03]: 20%|## | 203/1000 [00:01<00:06, 119.08it/s]
Running TRAM estimate - [inc: 1.5e-03]: 20%|## | 204/1000 [00:01<00:06, 119.08it/s]
Running TRAM estimate - [inc: 1.5e-03]: 20%|## | 205/1000 [00:01<00:06, 119.08it/s]
Running TRAM estimate - [inc: 1.5e-03]: 21%|## | 206/1000 [00:01<00:06, 119.08it/s]
Running TRAM estimate - [inc: 1.5e-03]: 21%|## | 207/1000 [00:01<00:06, 119.08it/s]
Running TRAM estimate - [inc: 1.5e-03]: 21%|## | 208/1000 [00:01<00:06, 119.08it/s]
Running TRAM estimate - [inc: 1.5e-03]: 21%|## | 209/1000 [00:01<00:06, 119.08it/s]
Running TRAM estimate - [inc: 1.5e-03]: 21%|##1 | 210/1000 [00:01<00:06, 119.08it/s]
Running TRAM estimate - [inc: 1.5e-03]: 21%|##1 | 211/1000 [00:01<00:06, 119.08it/s]
Running TRAM estimate - [inc: 1.5e-03]: 21%|##1 | 212/1000 [00:01<00:08, 96.29it/s]
Running TRAM estimate - [inc: 1.5e-03]: 21%|##1 | 212/1000 [00:01<00:08, 96.29it/s]
Running TRAM estimate - [inc: 1.5e-03]: 21%|##1 | 213/1000 [00:01<00:08, 96.29it/s]
Running TRAM estimate - [inc: 1.5e-03]: 21%|##1 | 214/1000 [00:01<00:08, 96.29it/s]
Running TRAM estimate - [inc: 1.5e-03]: 22%|##1 | 215/1000 [00:01<00:08, 96.29it/s]
Running TRAM estimate - [inc: 1.5e-03]: 22%|##1 | 216/1000 [00:01<00:08, 96.29it/s]
Running TRAM estimate - [inc: 1.5e-03]: 22%|##1 | 217/1000 [00:01<00:08, 96.29it/s]
Running TRAM estimate - [inc: 1.5e-03]: 22%|##1 | 218/1000 [00:01<00:08, 96.29it/s]
Running TRAM estimate - [inc: 1.5e-03]: 22%|##1 | 219/1000 [00:01<00:08, 96.29it/s]
Running TRAM estimate - [inc: 1.5e-03]: 22%|##2 | 220/1000 [00:01<00:08, 96.29it/s]
Running TRAM estimate - [inc: 1.5e-03]: 22%|##2 | 221/1000 [00:02<00:08, 96.29it/s]
Running TRAM estimate - [inc: 1.5e-03]: 22%|##2 | 222/1000 [00:02<00:08, 96.29it/s]
Running TRAM estimate - [inc: 1.5e-03]: 22%|##2 | 223/1000 [00:02<00:08, 92.43it/s]
Running TRAM estimate - [inc: 1.5e-03]: 22%|##2 | 223/1000 [00:02<00:08, 92.43it/s]
Running TRAM estimate - [inc: 1.5e-03]: 22%|##2 | 224/1000 [00:02<00:08, 92.43it/s]
Running TRAM estimate - [inc: 1.5e-03]: 22%|##2 | 225/1000 [00:02<00:08, 92.43it/s]
Running TRAM estimate - [inc: 1.5e-03]: 23%|##2 | 226/1000 [00:02<00:08, 92.43it/s]
Running TRAM estimate - [inc: 1.5e-03]: 23%|##2 | 227/1000 [00:02<00:08, 92.43it/s]
Running TRAM estimate - [inc: 1.5e-03]: 23%|##2 | 228/1000 [00:02<00:08, 92.43it/s]
Running TRAM estimate - [inc: 1.4e-03]: 23%|##2 | 229/1000 [00:02<00:08, 92.43it/s]
Running TRAM estimate - [inc: 1.4e-03]: 23%|##3 | 230/1000 [00:02<00:08, 92.43it/s]
Running TRAM estimate - [inc: 1.4e-03]: 23%|##3 | 231/1000 [00:02<00:08, 92.43it/s]
Running TRAM estimate - [inc: 1.4e-03]: 23%|##3 | 232/1000 [00:02<00:08, 92.43it/s]
Running TRAM estimate - [inc: 1.4e-03]: 23%|##3 | 233/1000 [00:02<00:08, 87.98it/s]
Running TRAM estimate - [inc: 1.4e-03]: 23%|##3 | 233/1000 [00:02<00:08, 87.98it/s]
Running TRAM estimate - [inc: 1.4e-03]: 23%|##3 | 234/1000 [00:02<00:08, 87.98it/s]
Running TRAM estimate - [inc: 1.4e-03]: 24%|##3 | 235/1000 [00:02<00:08, 87.98it/s]
Running TRAM estimate - [inc: 1.4e-03]: 24%|##3 | 236/1000 [00:02<00:08, 87.98it/s]
Running TRAM estimate - [inc: 1.4e-03]: 24%|##3 | 237/1000 [00:02<00:08, 87.98it/s]
Running TRAM estimate - [inc: 1.4e-03]: 24%|##3 | 238/1000 [00:02<00:08, 87.98it/s]
Running TRAM estimate - [inc: 1.4e-03]: 24%|##3 | 239/1000 [00:02<00:08, 87.98it/s]
Running TRAM estimate - [inc: 1.4e-03]: 24%|##4 | 240/1000 [00:02<00:08, 87.98it/s]
Running TRAM estimate - [inc: 1.4e-03]: 24%|##4 | 241/1000 [00:02<00:08, 87.98it/s]
Running TRAM estimate - [inc: 1.4e-03]: 24%|##4 | 242/1000 [00:02<00:08, 87.98it/s]
Running TRAM estimate - [inc: 1.4e-03]: 24%|##4 | 243/1000 [00:02<00:08, 87.98it/s]
Running TRAM estimate - [inc: 1.4e-03]: 24%|##4 | 244/1000 [00:02<00:08, 87.98it/s]
Running TRAM estimate - [inc: 1.4e-03]: 24%|##4 | 245/1000 [00:02<00:08, 87.98it/s]
Running TRAM estimate - [inc: 1.4e-03]: 25%|##4 | 246/1000 [00:02<00:07, 97.73it/s]
Running TRAM estimate - [inc: 1.4e-03]: 25%|##4 | 246/1000 [00:02<00:07, 97.73it/s]
Running TRAM estimate - [inc: 1.4e-03]: 25%|##4 | 247/1000 [00:02<00:07, 97.73it/s]
Running TRAM estimate - [inc: 1.4e-03]: 25%|##4 | 248/1000 [00:02<00:07, 97.73it/s]
Running TRAM estimate - [inc: 1.4e-03]: 25%|##4 | 249/1000 [00:02<00:07, 97.73it/s]
Running TRAM estimate - [inc: 1.4e-03]: 25%|##5 | 250/1000 [00:02<00:07, 97.73it/s]
Running TRAM estimate - [inc: 1.4e-03]: 25%|##5 | 251/1000 [00:02<00:07, 97.73it/s]
Running TRAM estimate - [inc: 1.4e-03]: 25%|##5 | 252/1000 [00:02<00:07, 97.73it/s]
Running TRAM estimate - [inc: 1.4e-03]: 25%|##5 | 253/1000 [00:02<00:07, 97.73it/s]
Running TRAM estimate - [inc: 1.4e-03]: 25%|##5 | 254/1000 [00:02<00:07, 97.73it/s]
Running TRAM estimate - [inc: 1.4e-03]: 26%|##5 | 255/1000 [00:02<00:07, 97.73it/s]
Running TRAM estimate - [inc: 1.4e-03]: 26%|##5 | 256/1000 [00:02<00:07, 97.73it/s]
Running TRAM estimate - [inc: 1.4e-03]: 26%|##5 | 257/1000 [00:02<00:07, 97.73it/s]
Running TRAM estimate - [inc: 1.4e-03]: 26%|##5 | 258/1000 [00:02<00:07, 97.73it/s]
Running TRAM estimate - [inc: 1.4e-03]: 26%|##5 | 259/1000 [00:02<00:07, 105.50it/s]
Running TRAM estimate - [inc: 1.4e-03]: 26%|##5 | 259/1000 [00:02<00:07, 105.50it/s]
Running TRAM estimate - [inc: 1.4e-03]: 26%|##6 | 260/1000 [00:02<00:07, 105.50it/s]
Running TRAM estimate - [inc: 1.4e-03]: 26%|##6 | 261/1000 [00:02<00:07, 105.50it/s]
Running TRAM estimate - [inc: 1.4e-03]: 26%|##6 | 262/1000 [00:02<00:06, 105.50it/s]
Running TRAM estimate - [inc: 1.4e-03]: 26%|##6 | 263/1000 [00:02<00:06, 105.50it/s]
Running TRAM estimate - [inc: 1.4e-03]: 26%|##6 | 264/1000 [00:02<00:06, 105.50it/s]
Running TRAM estimate - [inc: 1.4e-03]: 26%|##6 | 265/1000 [00:02<00:06, 105.50it/s]
Running TRAM estimate - [inc: 1.4e-03]: 27%|##6 | 266/1000 [00:02<00:06, 105.50it/s]
Running TRAM estimate - [inc: 1.4e-03]: 27%|##6 | 267/1000 [00:02<00:06, 105.50it/s]
Running TRAM estimate - [inc: 1.4e-03]: 27%|##6 | 268/1000 [00:02<00:06, 105.50it/s]
Running TRAM estimate - [inc: 1.4e-03]: 27%|##6 | 269/1000 [00:02<00:06, 105.50it/s]
Running TRAM estimate - [inc: 1.4e-03]: 27%|##7 | 270/1000 [00:02<00:08, 81.46it/s]
Running TRAM estimate - [inc: 1.4e-03]: 27%|##7 | 270/1000 [00:02<00:08, 81.46it/s]
Running TRAM estimate - [inc: 1.4e-03]: 27%|##7 | 271/1000 [00:02<00:08, 81.46it/s]
Running TRAM estimate - [inc: 1.4e-03]: 27%|##7 | 272/1000 [00:02<00:08, 81.46it/s]
Running TRAM estimate - [inc: 1.4e-03]: 27%|##7 | 273/1000 [00:02<00:08, 81.46it/s]
Running TRAM estimate - [inc: 1.4e-03]: 27%|##7 | 274/1000 [00:02<00:08, 81.46it/s]
Running TRAM estimate - [inc: 1.4e-03]: 28%|##7 | 275/1000 [00:02<00:08, 81.46it/s]
Running TRAM estimate - [inc: 1.4e-03]: 28%|##7 | 276/1000 [00:02<00:08, 81.46it/s]
Running TRAM estimate - [inc: 1.4e-03]: 28%|##7 | 277/1000 [00:02<00:08, 81.46it/s]
Running TRAM estimate - [inc: 1.4e-03]: 28%|##7 | 278/1000 [00:02<00:08, 81.46it/s]
Running TRAM estimate - [inc: 1.4e-03]: 28%|##7 | 279/1000 [00:02<00:08, 81.46it/s]
Running TRAM estimate - [inc: 1.4e-03]: 28%|##8 | 280/1000 [00:02<00:12, 57.58it/s]
Running TRAM estimate - [inc: 1.4e-03]: 28%|##8 | 280/1000 [00:02<00:12, 57.58it/s]
Running TRAM estimate - [inc: 1.4e-03]: 28%|##8 | 281/1000 [00:02<00:12, 57.58it/s]
Running TRAM estimate - [inc: 1.4e-03]: 28%|##8 | 282/1000 [00:02<00:12, 57.58it/s]
Running TRAM estimate - [inc: 1.4e-03]: 28%|##8 | 283/1000 [00:02<00:12, 57.58it/s]
Running TRAM estimate - [inc: 1.4e-03]: 28%|##8 | 284/1000 [00:02<00:12, 57.58it/s]
Running TRAM estimate - [inc: 1.4e-03]: 28%|##8 | 285/1000 [00:02<00:12, 57.58it/s]
Running TRAM estimate - [inc: 1.4e-03]: 29%|##8 | 286/1000 [00:03<00:12, 57.58it/s]
Running TRAM estimate - [inc: 1.4e-03]: 29%|##8 | 287/1000 [00:03<00:12, 57.58it/s]
Running TRAM estimate - [inc: 1.4e-03]: 29%|##8 | 288/1000 [00:03<00:12, 56.90it/s]
Running TRAM estimate - [inc: 1.4e-03]: 29%|##8 | 288/1000 [00:03<00:12, 56.90it/s]
Running TRAM estimate - [inc: 1.4e-03]: 29%|##8 | 289/1000 [00:03<00:12, 56.90it/s]
Running TRAM estimate - [inc: 1.4e-03]: 29%|##9 | 290/1000 [00:03<00:12, 56.90it/s]
Running TRAM estimate - [inc: 1.4e-03]: 29%|##9 | 291/1000 [00:03<00:12, 56.90it/s]
Running TRAM estimate - [inc: 1.4e-03]: 29%|##9 | 292/1000 [00:03<00:12, 56.90it/s]
Running TRAM estimate - [inc: 1.4e-03]: 29%|##9 | 293/1000 [00:03<00:12, 56.90it/s]
Running TRAM estimate - [inc: 1.4e-03]: 29%|##9 | 294/1000 [00:03<00:12, 56.90it/s]
Running TRAM estimate - [inc: 1.4e-03]: 30%|##9 | 295/1000 [00:03<00:14, 48.65it/s]
Running TRAM estimate - [inc: 1.4e-03]: 30%|##9 | 295/1000 [00:03<00:14, 48.65it/s]
Running TRAM estimate - [inc: 1.4e-03]: 30%|##9 | 296/1000 [00:03<00:14, 48.65it/s]
Running TRAM estimate - [inc: 1.4e-03]: 30%|##9 | 297/1000 [00:03<00:14, 48.65it/s]
Running TRAM estimate - [inc: 1.4e-03]: 30%|##9 | 298/1000 [00:03<00:14, 48.65it/s]
Running TRAM estimate - [inc: 1.4e-03]: 30%|##9 | 299/1000 [00:03<00:14, 48.65it/s]
Running TRAM estimate - [inc: 1.3e-03]: 30%|### | 300/1000 [00:03<00:14, 48.65it/s]
Running TRAM estimate - [inc: 1.3e-03]: 30%|### | 301/1000 [00:03<00:14, 48.44it/s]
Running TRAM estimate - [inc: 1.3e-03]: 30%|### | 301/1000 [00:03<00:14, 48.44it/s]
Running TRAM estimate - [inc: 1.3e-03]: 30%|### | 302/1000 [00:03<00:14, 48.44it/s]
Running TRAM estimate - [inc: 1.3e-03]: 30%|### | 303/1000 [00:03<00:14, 48.44it/s]
Running TRAM estimate - [inc: 1.3e-03]: 30%|### | 304/1000 [00:03<00:14, 48.44it/s]
Running TRAM estimate - [inc: 1.3e-03]: 30%|### | 305/1000 [00:03<00:14, 48.44it/s]
Running TRAM estimate - [inc: 1.3e-03]: 31%|### | 306/1000 [00:03<00:14, 48.44it/s]
Running TRAM estimate - [inc: 1.3e-03]: 31%|### | 307/1000 [00:03<00:14, 48.24it/s]
Running TRAM estimate - [inc: 1.3e-03]: 31%|### | 307/1000 [00:03<00:14, 48.24it/s]
Running TRAM estimate - [inc: 1.3e-03]: 31%|### | 308/1000 [00:03<00:14, 48.24it/s]
Running TRAM estimate - [inc: 1.3e-03]: 31%|### | 309/1000 [00:03<00:14, 48.24it/s]
Running TRAM estimate - [inc: 1.3e-03]: 31%|###1 | 310/1000 [00:03<00:14, 48.24it/s]
Running TRAM estimate - [inc: 1.3e-03]: 31%|###1 | 311/1000 [00:03<00:14, 48.24it/s]
Running TRAM estimate - [inc: 1.3e-03]: 31%|###1 | 312/1000 [00:03<00:14, 48.24it/s]
Running TRAM estimate - [inc: 1.3e-03]: 31%|###1 | 313/1000 [00:03<00:14, 48.24it/s]
Running TRAM estimate - [inc: 1.3e-03]: 31%|###1 | 314/1000 [00:03<00:14, 48.24it/s]
Running TRAM estimate - [inc: 1.3e-03]: 32%|###1 | 315/1000 [00:03<00:14, 48.24it/s]
Running TRAM estimate - [inc: 1.3e-03]: 32%|###1 | 316/1000 [00:03<00:14, 48.24it/s]
Running TRAM estimate - [inc: 1.3e-03]: 32%|###1 | 317/1000 [00:03<00:14, 48.24it/s]
Running TRAM estimate - [inc: 1.3e-03]: 32%|###1 | 318/1000 [00:03<00:11, 60.69it/s]
Running TRAM estimate - [inc: 1.3e-03]: 32%|###1 | 318/1000 [00:03<00:11, 60.69it/s]
Running TRAM estimate - [inc: 1.3e-03]: 32%|###1 | 319/1000 [00:03<00:11, 60.69it/s]
Running TRAM estimate - [inc: 1.3e-03]: 32%|###2 | 320/1000 [00:03<00:11, 60.69it/s]
Running TRAM estimate - [inc: 1.3e-03]: 32%|###2 | 321/1000 [00:03<00:11, 60.69it/s]
Running TRAM estimate - [inc: 1.3e-03]: 32%|###2 | 322/1000 [00:03<00:11, 60.69it/s]
Running TRAM estimate - [inc: 1.3e-03]: 32%|###2 | 323/1000 [00:03<00:11, 60.69it/s]
Running TRAM estimate - [inc: 1.3e-03]: 32%|###2 | 324/1000 [00:03<00:11, 60.69it/s]
Running TRAM estimate - [inc: 1.3e-03]: 32%|###2 | 325/1000 [00:03<00:11, 60.69it/s]
Running TRAM estimate - [inc: 1.3e-03]: 33%|###2 | 326/1000 [00:03<00:11, 60.69it/s]
Running TRAM estimate - [inc: 1.3e-03]: 33%|###2 | 327/1000 [00:03<00:11, 60.69it/s]
Running TRAM estimate - [inc: 1.3e-03]: 33%|###2 | 328/1000 [00:03<00:11, 60.69it/s]
Running TRAM estimate - [inc: 1.3e-03]: 33%|###2 | 329/1000 [00:03<00:11, 60.69it/s]
Running TRAM estimate - [inc: 1.3e-03]: 33%|###3 | 330/1000 [00:03<00:11, 60.69it/s]
Running TRAM estimate - [inc: 1.3e-03]: 33%|###3 | 331/1000 [00:03<00:08, 76.28it/s]
Running TRAM estimate - [inc: 1.3e-03]: 33%|###3 | 331/1000 [00:03<00:08, 76.28it/s]
Running TRAM estimate - [inc: 1.3e-03]: 33%|###3 | 332/1000 [00:03<00:08, 76.28it/s]
Running TRAM estimate - [inc: 1.3e-03]: 33%|###3 | 333/1000 [00:03<00:08, 76.28it/s]
Running TRAM estimate - [inc: 1.3e-03]: 33%|###3 | 334/1000 [00:03<00:08, 76.28it/s]
Running TRAM estimate - [inc: 1.3e-03]: 34%|###3 | 335/1000 [00:03<00:08, 76.28it/s]
Running TRAM estimate - [inc: 1.3e-03]: 34%|###3 | 336/1000 [00:03<00:08, 76.28it/s]
Running TRAM estimate - [inc: 1.3e-03]: 34%|###3 | 337/1000 [00:03<00:08, 76.28it/s]
Running TRAM estimate - [inc: 1.3e-03]: 34%|###3 | 338/1000 [00:03<00:08, 76.28it/s]
Running TRAM estimate - [inc: 1.3e-03]: 34%|###3 | 339/1000 [00:03<00:08, 76.28it/s]
Running TRAM estimate - [inc: 1.3e-03]: 34%|###4 | 340/1000 [00:03<00:08, 76.28it/s]
Running TRAM estimate - [inc: 1.3e-03]: 34%|###4 | 341/1000 [00:03<00:08, 76.28it/s]
Running TRAM estimate - [inc: 1.3e-03]: 34%|###4 | 342/1000 [00:03<00:08, 76.28it/s]
Running TRAM estimate - [inc: 1.3e-03]: 34%|###4 | 343/1000 [00:03<00:08, 76.28it/s]
Running TRAM estimate - [inc: 1.3e-03]: 34%|###4 | 344/1000 [00:03<00:07, 88.44it/s]
Running TRAM estimate - [inc: 1.3e-03]: 34%|###4 | 344/1000 [00:03<00:07, 88.44it/s]
Running TRAM estimate - [inc: 1.3e-03]: 34%|###4 | 345/1000 [00:03<00:07, 88.44it/s]
Running TRAM estimate - [inc: 1.3e-03]: 35%|###4 | 346/1000 [00:03<00:07, 88.44it/s]
Running TRAM estimate - [inc: 1.3e-03]: 35%|###4 | 347/1000 [00:03<00:07, 88.44it/s]
Running TRAM estimate - [inc: 1.3e-03]: 35%|###4 | 348/1000 [00:03<00:07, 88.44it/s]
Running TRAM estimate - [inc: 1.3e-03]: 35%|###4 | 349/1000 [00:03<00:07, 88.44it/s]
Running TRAM estimate - [inc: 1.3e-03]: 35%|###5 | 350/1000 [00:03<00:07, 88.44it/s]
Running TRAM estimate - [inc: 1.3e-03]: 35%|###5 | 351/1000 [00:03<00:07, 88.44it/s]
Running TRAM estimate - [inc: 1.3e-03]: 35%|###5 | 352/1000 [00:03<00:07, 88.44it/s]
Running TRAM estimate - [inc: 1.3e-03]: 35%|###5 | 353/1000 [00:03<00:07, 88.44it/s]
Running TRAM estimate - [inc: 1.3e-03]: 35%|###5 | 354/1000 [00:03<00:07, 88.44it/s]
Running TRAM estimate - [inc: 1.3e-03]: 36%|###5 | 355/1000 [00:03<00:07, 88.44it/s]
Running TRAM estimate - [inc: 1.3e-03]: 36%|###5 | 356/1000 [00:03<00:06, 95.72it/s]
Running TRAM estimate - [inc: 1.3e-03]: 36%|###5 | 356/1000 [00:03<00:06, 95.72it/s]
Running TRAM estimate - [inc: 1.3e-03]: 36%|###5 | 357/1000 [00:03<00:06, 95.72it/s]
Running TRAM estimate - [inc: 1.3e-03]: 36%|###5 | 358/1000 [00:03<00:06, 95.72it/s]
Running TRAM estimate - [inc: 1.3e-03]: 36%|###5 | 359/1000 [00:03<00:06, 95.72it/s]
Running TRAM estimate - [inc: 1.3e-03]: 36%|###6 | 360/1000 [00:03<00:06, 95.72it/s]
Running TRAM estimate - [inc: 1.3e-03]: 36%|###6 | 361/1000 [00:03<00:06, 95.72it/s]
Running TRAM estimate - [inc: 1.3e-03]: 36%|###6 | 362/1000 [00:03<00:06, 95.72it/s]
Running TRAM estimate - [inc: 1.3e-03]: 36%|###6 | 363/1000 [00:03<00:06, 95.72it/s]
Running TRAM estimate - [inc: 1.3e-03]: 36%|###6 | 364/1000 [00:03<00:06, 95.72it/s]
Running TRAM estimate - [inc: 1.3e-03]: 36%|###6 | 365/1000 [00:03<00:06, 95.72it/s]
Running TRAM estimate - [inc: 1.3e-03]: 37%|###6 | 366/1000 [00:04<00:06, 95.72it/s]
Running TRAM estimate - [inc: 1.2e-03]: 37%|###6 | 367/1000 [00:04<00:06, 95.72it/s]
Running TRAM estimate - [inc: 1.2e-03]: 37%|###6 | 368/1000 [00:04<00:06, 95.72it/s]
Running TRAM estimate - [inc: 1.2e-03]: 37%|###6 | 369/1000 [00:04<00:06, 103.70it/s]
Running TRAM estimate - [inc: 1.2e-03]: 37%|###6 | 369/1000 [00:04<00:06, 103.70it/s]
Running TRAM estimate - [inc: 1.2e-03]: 37%|###7 | 370/1000 [00:04<00:06, 103.70it/s]
Running TRAM estimate - [inc: 1.2e-03]: 37%|###7 | 371/1000 [00:04<00:06, 103.70it/s]
Running TRAM estimate - [inc: 1.2e-03]: 37%|###7 | 372/1000 [00:04<00:06, 103.70it/s]
Running TRAM estimate - [inc: 1.2e-03]: 37%|###7 | 373/1000 [00:04<00:06, 103.70it/s]
Running TRAM estimate - [inc: 1.2e-03]: 37%|###7 | 374/1000 [00:04<00:06, 103.70it/s]
Running TRAM estimate - [inc: 1.2e-03]: 38%|###7 | 375/1000 [00:04<00:06, 103.70it/s]
Running TRAM estimate - [inc: 1.2e-03]: 38%|###7 | 376/1000 [00:04<00:06, 103.70it/s]
Running TRAM estimate - [inc: 1.2e-03]: 38%|###7 | 377/1000 [00:04<00:06, 103.70it/s]
Running TRAM estimate - [inc: 1.2e-03]: 38%|###7 | 378/1000 [00:04<00:05, 103.70it/s]
Running TRAM estimate - [inc: 1.2e-03]: 38%|###7 | 379/1000 [00:04<00:05, 103.70it/s]
Running TRAM estimate - [inc: 1.2e-03]: 38%|###8 | 380/1000 [00:04<00:05, 103.70it/s]
Running TRAM estimate - [inc: 1.2e-03]: 38%|###8 | 381/1000 [00:04<00:05, 103.70it/s]
Running TRAM estimate - [inc: 1.2e-03]: 38%|###8 | 382/1000 [00:04<00:05, 109.96it/s]
Running TRAM estimate - [inc: 1.2e-03]: 38%|###8 | 382/1000 [00:04<00:05, 109.96it/s]
Running TRAM estimate - [inc: 1.2e-03]: 38%|###8 | 383/1000 [00:04<00:05, 109.96it/s]
Running TRAM estimate - [inc: 1.2e-03]: 38%|###8 | 384/1000 [00:04<00:05, 109.96it/s]
Running TRAM estimate - [inc: 1.2e-03]: 38%|###8 | 385/1000 [00:04<00:05, 109.96it/s]
Running TRAM estimate - [inc: 1.2e-03]: 39%|###8 | 386/1000 [00:04<00:05, 109.96it/s]
Running TRAM estimate - [inc: 1.2e-03]: 39%|###8 | 387/1000 [00:04<00:05, 109.96it/s]
Running TRAM estimate - [inc: 1.2e-03]: 39%|###8 | 388/1000 [00:04<00:05, 109.96it/s]
Running TRAM estimate - [inc: 1.2e-03]: 39%|###8 | 389/1000 [00:04<00:05, 109.96it/s]
Running TRAM estimate - [inc: 1.2e-03]: 39%|###9 | 390/1000 [00:04<00:05, 109.96it/s]
Running TRAM estimate - [inc: 1.2e-03]: 39%|###9 | 391/1000 [00:04<00:05, 109.96it/s]
Running TRAM estimate - [inc: 1.2e-03]: 39%|###9 | 392/1000 [00:04<00:05, 109.96it/s]
Running TRAM estimate - [inc: 1.2e-03]: 39%|###9 | 393/1000 [00:04<00:05, 109.96it/s]
Running TRAM estimate - [inc: 1.2e-03]: 39%|###9 | 394/1000 [00:04<00:05, 109.96it/s]
Running TRAM estimate - [inc: 1.2e-03]: 40%|###9 | 395/1000 [00:04<00:05, 113.55it/s]
Running TRAM estimate - [inc: 1.2e-03]: 40%|###9 | 395/1000 [00:04<00:05, 113.55it/s]
Running TRAM estimate - [inc: 1.2e-03]: 40%|###9 | 396/1000 [00:04<00:05, 113.55it/s]
Running TRAM estimate - [inc: 1.2e-03]: 40%|###9 | 397/1000 [00:04<00:05, 113.55it/s]
Running TRAM estimate - [inc: 1.2e-03]: 40%|###9 | 398/1000 [00:04<00:05, 113.55it/s]
Running TRAM estimate - [inc: 1.2e-03]: 40%|###9 | 399/1000 [00:04<00:05, 113.55it/s]
Running TRAM estimate - [inc: 1.2e-03]: 40%|#### | 400/1000 [00:04<00:05, 113.55it/s]
Running TRAM estimate - [inc: 1.2e-03]: 40%|#### | 401/1000 [00:04<00:05, 113.55it/s]
Running TRAM estimate - [inc: 1.2e-03]: 40%|#### | 402/1000 [00:04<00:05, 113.55it/s]
Running TRAM estimate - [inc: 1.2e-03]: 40%|#### | 403/1000 [00:04<00:05, 113.55it/s]
Running TRAM estimate - [inc: 1.2e-03]: 40%|#### | 404/1000 [00:04<00:05, 113.55it/s]
Running TRAM estimate - [inc: 1.2e-03]: 40%|#### | 405/1000 [00:04<00:05, 113.55it/s]
Running TRAM estimate - [inc: 1.2e-03]: 41%|#### | 406/1000 [00:04<00:05, 113.55it/s]
Running TRAM estimate - [inc: 1.2e-03]: 41%|#### | 407/1000 [00:04<00:05, 113.55it/s]
Running TRAM estimate - [inc: 1.2e-03]: 41%|#### | 408/1000 [00:04<00:05, 115.72it/s]
Running TRAM estimate - [inc: 1.2e-03]: 41%|#### | 408/1000 [00:04<00:05, 115.72it/s]
Running TRAM estimate - [inc: 1.2e-03]: 41%|#### | 409/1000 [00:04<00:05, 115.72it/s]
Running TRAM estimate - [inc: 1.2e-03]: 41%|####1 | 410/1000 [00:04<00:05, 115.72it/s]
Running TRAM estimate - [inc: 1.2e-03]: 41%|####1 | 411/1000 [00:04<00:05, 115.72it/s]
Running TRAM estimate - [inc: 1.2e-03]: 41%|####1 | 412/1000 [00:04<00:05, 115.72it/s]
Running TRAM estimate - [inc: 1.2e-03]: 41%|####1 | 413/1000 [00:04<00:05, 115.72it/s]
Running TRAM estimate - [inc: 1.2e-03]: 41%|####1 | 414/1000 [00:04<00:05, 115.72it/s]
Running TRAM estimate - [inc: 1.2e-03]: 42%|####1 | 415/1000 [00:04<00:05, 115.72it/s]
Running TRAM estimate - [inc: 1.2e-03]: 42%|####1 | 416/1000 [00:04<00:05, 115.72it/s]
Running TRAM estimate - [inc: 1.2e-03]: 42%|####1 | 417/1000 [00:04<00:05, 115.72it/s]
Running TRAM estimate - [inc: 1.2e-03]: 42%|####1 | 418/1000 [00:04<00:05, 115.72it/s]
Running TRAM estimate - [inc: 1.2e-03]: 42%|####1 | 419/1000 [00:04<00:05, 115.72it/s]
Running TRAM estimate - [inc: 1.2e-03]: 42%|####2 | 420/1000 [00:04<00:05, 105.67it/s]
Running TRAM estimate - [inc: 1.2e-03]: 42%|####2 | 420/1000 [00:04<00:05, 105.67it/s]
Running TRAM estimate - [inc: 1.2e-03]: 42%|####2 | 421/1000 [00:04<00:05, 105.67it/s]
Running TRAM estimate - [inc: 1.2e-03]: 42%|####2 | 422/1000 [00:04<00:05, 105.67it/s]
Running TRAM estimate - [inc: 1.2e-03]: 42%|####2 | 423/1000 [00:04<00:05, 105.67it/s]
Running TRAM estimate - [inc: 1.2e-03]: 42%|####2 | 424/1000 [00:04<00:05, 105.67it/s]
Running TRAM estimate - [inc: 1.2e-03]: 42%|####2 | 425/1000 [00:04<00:05, 105.67it/s]
Running TRAM estimate - [inc: 1.2e-03]: 43%|####2 | 426/1000 [00:04<00:05, 105.67it/s]
Running TRAM estimate - [inc: 1.2e-03]: 43%|####2 | 427/1000 [00:04<00:05, 105.67it/s]
Running TRAM estimate - [inc: 1.2e-03]: 43%|####2 | 428/1000 [00:04<00:05, 105.67it/s]
Running TRAM estimate - [inc: 1.2e-03]: 43%|####2 | 429/1000 [00:04<00:05, 105.67it/s]
Running TRAM estimate - [inc: 1.2e-03]: 43%|####3 | 430/1000 [00:04<00:05, 105.67it/s]
Running TRAM estimate - [inc: 1.2e-03]: 43%|####3 | 431/1000 [00:04<00:05, 105.67it/s]
Running TRAM estimate - [inc: 1.1e-03]: 43%|####3 | 432/1000 [00:04<00:05, 105.67it/s]
Running TRAM estimate - [inc: 1.1e-03]: 43%|####3 | 433/1000 [00:04<00:05, 111.32it/s]
Running TRAM estimate - [inc: 1.1e-03]: 43%|####3 | 433/1000 [00:04<00:05, 111.32it/s]
Running TRAM estimate - [inc: 1.1e-03]: 43%|####3 | 434/1000 [00:04<00:05, 111.32it/s]
Running TRAM estimate - [inc: 1.1e-03]: 44%|####3 | 435/1000 [00:04<00:05, 111.32it/s]
Running TRAM estimate - [inc: 1.1e-03]: 44%|####3 | 436/1000 [00:04<00:05, 111.32it/s]
Running TRAM estimate - [inc: 1.1e-03]: 44%|####3 | 437/1000 [00:04<00:05, 111.32it/s]
Running TRAM estimate - [inc: 1.1e-03]: 44%|####3 | 438/1000 [00:04<00:05, 111.32it/s]
Running TRAM estimate - [inc: 1.1e-03]: 44%|####3 | 439/1000 [00:04<00:05, 111.32it/s]
Running TRAM estimate - [inc: 1.1e-03]: 44%|####4 | 440/1000 [00:04<00:05, 111.32it/s]
Running TRAM estimate - [inc: 1.1e-03]: 44%|####4 | 441/1000 [00:04<00:05, 111.32it/s]
Running TRAM estimate - [inc: 1.1e-03]: 44%|####4 | 442/1000 [00:04<00:05, 111.32it/s]
Running TRAM estimate - [inc: 1.1e-03]: 44%|####4 | 443/1000 [00:04<00:05, 111.32it/s]
Running TRAM estimate - [inc: 1.1e-03]: 44%|####4 | 444/1000 [00:04<00:04, 111.32it/s]
Running TRAM estimate - [inc: 1.1e-03]: 44%|####4 | 445/1000 [00:04<00:04, 111.32it/s]
Running TRAM estimate - [inc: 1.1e-03]: 45%|####4 | 446/1000 [00:04<00:04, 115.42it/s]
Running TRAM estimate - [inc: 1.1e-03]: 45%|####4 | 446/1000 [00:04<00:04, 115.42it/s]
Running TRAM estimate - [inc: 1.1e-03]: 45%|####4 | 447/1000 [00:04<00:04, 115.42it/s]
Running TRAM estimate - [inc: 1.1e-03]: 45%|####4 | 448/1000 [00:04<00:04, 115.42it/s]
Running TRAM estimate - [inc: 1.1e-03]: 45%|####4 | 449/1000 [00:04<00:04, 115.42it/s]
Running TRAM estimate - [inc: 1.1e-03]: 45%|####5 | 450/1000 [00:04<00:04, 115.42it/s]
Running TRAM estimate - [inc: 1.1e-03]: 45%|####5 | 451/1000 [00:04<00:04, 115.42it/s]
Running TRAM estimate - [inc: 1.1e-03]: 45%|####5 | 452/1000 [00:04<00:04, 115.42it/s]
Running TRAM estimate - [inc: 1.1e-03]: 45%|####5 | 453/1000 [00:04<00:04, 115.42it/s]
Running TRAM estimate - [inc: 1.1e-03]: 45%|####5 | 454/1000 [00:04<00:04, 115.42it/s]
Running TRAM estimate - [inc: 1.1e-03]: 46%|####5 | 455/1000 [00:04<00:04, 115.42it/s]
Running TRAM estimate - [inc: 1.1e-03]: 46%|####5 | 456/1000 [00:04<00:04, 115.42it/s]
Running TRAM estimate - [inc: 1.1e-03]: 46%|####5 | 457/1000 [00:04<00:04, 115.42it/s]
Running TRAM estimate - [inc: 1.1e-03]: 46%|####5 | 458/1000 [00:04<00:04, 115.42it/s]
Running TRAM estimate - [inc: 1.1e-03]: 46%|####5 | 459/1000 [00:04<00:04, 118.08it/s]
Running TRAM estimate - [inc: 1.1e-03]: 46%|####5 | 459/1000 [00:04<00:04, 118.08it/s]
Running TRAM estimate - [inc: 1.1e-03]: 46%|####6 | 460/1000 [00:04<00:04, 118.08it/s]
Running TRAM estimate - [inc: 1.1e-03]: 46%|####6 | 461/1000 [00:04<00:04, 118.08it/s]
Running TRAM estimate - [inc: 1.1e-03]: 46%|####6 | 462/1000 [00:04<00:04, 118.08it/s]
Running TRAM estimate - [inc: 1.1e-03]: 46%|####6 | 463/1000 [00:04<00:04, 118.08it/s]
Running TRAM estimate - [inc: 1.1e-03]: 46%|####6 | 464/1000 [00:04<00:04, 118.08it/s]
Running TRAM estimate - [inc: 1.1e-03]: 46%|####6 | 465/1000 [00:04<00:04, 118.08it/s]
Running TRAM estimate - [inc: 1.1e-03]: 47%|####6 | 466/1000 [00:04<00:04, 118.08it/s]
Running TRAM estimate - [inc: 1.1e-03]: 47%|####6 | 467/1000 [00:04<00:04, 118.08it/s]
Running TRAM estimate - [inc: 1.1e-03]: 47%|####6 | 468/1000 [00:04<00:04, 118.08it/s]
Running TRAM estimate - [inc: 1.1e-03]: 47%|####6 | 469/1000 [00:04<00:04, 118.08it/s]
Running TRAM estimate - [inc: 1.1e-03]: 47%|####6 | 470/1000 [00:04<00:04, 118.08it/s]
Running TRAM estimate - [inc: 1.1e-03]: 47%|####7 | 471/1000 [00:04<00:04, 118.08it/s]
Running TRAM estimate - [inc: 1.1e-03]: 47%|####7 | 472/1000 [00:04<00:04, 121.04it/s]
Running TRAM estimate - [inc: 1.1e-03]: 47%|####7 | 472/1000 [00:04<00:04, 121.04it/s]
Running TRAM estimate - [inc: 1.1e-03]: 47%|####7 | 473/1000 [00:04<00:04, 121.04it/s]
Running TRAM estimate - [inc: 1.1e-03]: 47%|####7 | 474/1000 [00:04<00:04, 121.04it/s]
Running TRAM estimate - [inc: 1.1e-03]: 48%|####7 | 475/1000 [00:04<00:04, 121.04it/s]
Running TRAM estimate - [inc: 1.1e-03]: 48%|####7 | 476/1000 [00:04<00:04, 121.04it/s]
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Running TRAM estimate - [inc: 1.1e-03]: 48%|####7 | 478/1000 [00:04<00:04, 121.04it/s]
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12 import numpy as np
13 import matplotlib.pyplot as plt
14
15 from deeptime.data import tmatrix_metropolis1d
16 from deeptime.markov.msm import MarkovStateModel, TRAM
17 from deeptime.clustering import ClusterModel
18
19 xs = np.linspace(-1.5, 1.5, num=100)
20 n_samples = 10000
21 bias_centers = [-1, -0.5, 0.0, 0.5, 1]
22
23
24 def harmonic(x0, x):
25 return 2 * (x - x0) ** 4
26
27
28 def plot_contour_with_colourbar(data, vmin=None, vmax=None):
29 if vmin is None:
30 vmin = np.min(data)
31 if vmax is None:
32 vmax = np.max(data)
33 fig, (ax1) = plt.subplots(1, figsize=(3.5, 3))
34 im = ax1.contourf(data, vmin=vmin, vmax=vmax, levels=50, cmap='jet')
35 plt.colorbar(im)
36 plt.show()
37
38
39 def get_bias_functions():
40 bias_functions = []
41 for i, bias_center in enumerate(bias_centers):
42 bias = lambda x, x0=bias_center: harmonic(x0, x)
43 bias_functions.append(bias)
44 return bias_functions
45
46
47 def sample_trajectories(bias_functions):
48 trajs = np.zeros((len(bias_centers), n_samples), dtype=np.int32)
49
50 for i, bias in enumerate(bias_functions):
51 biased_energies = (xs - 1) ** 4 * (xs + 1) ** 4 - 0.1 * xs + bias(xs)
52
53 biased_energies /= np.max(biased_energies)
54 transition_matrix = tmatrix_metropolis1d(biased_energies)
55
56 msm = MarkovStateModel(transition_matrix)
57 trajs[i] = msm.simulate(n_steps=n_samples)
58 return trajs
59
60
61 if __name__ == "__main__":
62 bias_functions = get_bias_functions()
63 trajectories = sample_trajectories(bias_functions)
64
65 # move from trajectory over 100 bins back to the space of the xs: (-1.5, 1.5)
66 trajectories = trajectories / 100 * 3 - 1.5
67
68 bias_matrices = np.zeros((len(bias_centers), n_samples, len(bias_centers)))
69 for i, traj in enumerate(trajectories):
70 for j, bias_function in enumerate(bias_functions):
71 bias_matrices[i, :, j] = bias_function(traj)
72
73 # discretize the trajectories into two Markov states (centered around the two wells)
74 clustering = ClusterModel(cluster_centers=np.asarray([-0.75, 0.75]), metric='euclidean')
75
76 dtrajs = clustering.transform(trajectories.flatten()).reshape((len(bias_matrices), n_samples))
77
78 from tqdm import tqdm
79 tram = TRAM(lagtime=1, maxiter=1000, maxerr=1e-3, progress=tqdm, init_strategy="MBAR")
80
81 # For every simulation frame seen in trajectory i and time step t, btrajs[i][t,k] is the
82 # bias energy of that frame evaluated in the k'th thermodynamic state (i.e. at the k'th
83 # Umbrella/Hamiltonian/temperature).
84 model = tram.fit_fetch((dtrajs, bias_matrices))
85
86 plot_contour_with_colourbar(model.biased_conf_energies)
Total running time of the script: ( 0 minutes 6.523 seconds)
Estimated memory usage: 8 MB