neuralxc
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Published
20 hours ago •
semodi
semodi
OSError: Unable to create link (name already exists)
====== Iteration 0 ======
Running SCF calculations ...
-----------------------------
converged SCF energy = -76.3545540706806
converged SCF energy = -76.3508207847105
converged SCF energy = -76.355707764332
converged SCF energy = -76.356824320776
converged SCF energy = -76.3739444533522
converged SCF energy = -76.3695047518221
converged SCF energy = -76.3694359857328
converged SCF energy = -76.3496333319949
converged SCF energy = -76.3557216068751
converged SCF energy = -76.3662805538731
Projecting onto basis ...
-----------------------------
workdir/0/pyscf.chkpt
workdir/1/pyscf.chkpt
workdir/2/pyscf.chkpt
workdir/3/pyscf.chkpt
workdir/4/pyscf.chkpt
workdir/5/pyscf.chkpt
workdir/6/pyscf.chkpt
workdir/7/pyscf.chkpt
workdir/8/pyscf.chkpt
workdir/9/pyscf.chkpt
10 systems found, adding 97a66c91908d8f76f249705362d9e536
10 systems found, adding energy
10 systems found, adding energy
Baseline accuracy
-----------------------------
{'mae': 0.05993, 'max': 0.09156, 'mean deviation': 0.0, 'rmse': 0.06635}
Fitting initial ML model ...
-----------------------------
Using symmetrizer trace
Fitting 4 folds for each of 3 candidates, totalling 12 fits
Activation unknown, defaulting to GELU
ModuleDict(
(X): Linear(in_features=19, out_features=1, bias=True)
)
Epoch 0 || Training loss : 0.737958 Validation loss : 0.000000 Learning rate: 0.001
Epoch 1000 || Training loss : 0.013578 Validation loss : 0.000000 Learning rate: 0.001
Epoch 2000 || Training loss : 0.012651 Validation loss : 0.000000 Learning rate: 0.001
Epoch 3000 || Training loss : 0.011192 Validation loss : 0.000000 Learning rate: 0.001
Epoch 4000 || Training loss : 0.009135 Validation loss : 0.000000 Learning rate: 0.001
Epoch 5000 || Training loss : 0.006535 Validation loss : 0.000000 Learning rate: 0.001
Epoch 6000 || Training loss : 0.003770 Validation loss : 0.000000 Learning rate: 0.001
Epoch 7000 || Training loss : 0.001574 Validation loss : 0.000000 Learning rate: 0.001
Epoch 8000 || Training loss : 0.000567 Validation loss : 0.000000 Learning rate: 0.001
Epoch 9000 || Training loss : 0.000380 Validation loss : 0.000000 Learning rate: 0.001
Epoch 10000 || Training loss : 0.000298 Validation loss : 0.000000 Learning rate: 0.001
Epoch 11000 || Training loss : 0.000238 Validation loss : 0.000000 Learning rate: 0.001
Epoch 12000 || Training loss : 0.000191 Validation loss : 0.000000 Learning rate: 0.001
Epoch 13000 || Training loss : 0.000144 Validation loss : 0.000000 Learning rate: 0.001
Epoch 14000 || Training loss : 0.000111 Validation loss : 0.000000 Learning rate: 0.001
Epoch 15000 || Training loss : 0.000086 Validation loss : 0.000000 Learning rate: 0.001
Epoch 16000 || Training loss : 0.000066 Validation loss : 0.000000 Learning rate: 0.001
Epoch 17000 || Training loss : 0.000051 Validation loss : 0.000000 Learning rate: 0.001
Epoch 18000 || Training loss : 0.000039 Validation loss : 0.000000 Learning rate: 0.001
Epoch 19000 || Training loss : 0.000101 Validation loss : 0.000000 Learning rate: 0.001
Epoch 20000 || Training loss : 0.000088 Validation loss : 0.000000 Learning rate: 0.001
Activation unknown, defaulting to GELU
ModuleDict(
(X): Linear(in_features=19, out_features=1, bias=True)
)
Epoch 0 || Training loss : 0.688702 Validation loss : 0.000000 Learning rate: 0.001
Epoch 1000 || Training loss : 0.005803 Validation loss : 0.000000 Learning rate: 0.001
Epoch 2000 || Training loss : 0.004593 Validation loss : 0.000000 Learning rate: 0.001
Epoch 3000 || Training loss : 0.004208 Validation loss : 0.000000 Learning rate: 0.001
Epoch 4000 || Training loss : 0.004022 Validation loss : 0.000000 Learning rate: 0.001
Epoch 5000 || Training loss : 0.003779 Validation loss : 0.000000 Learning rate: 0.001
Epoch 6000 || Training loss : 0.003422 Validation loss : 0.000000 Learning rate: 0.001
Epoch 7000 || Training loss : 0.002935 Validation loss : 0.000000 Learning rate: 0.001
Epoch 8000 || Training loss : 0.002444 Validation loss : 0.000000 Learning rate: 0.001
Epoch 9000 || Training loss : 0.002092 Validation loss : 0.000000 Learning rate: 0.001
Epoch 10000 || Training loss : 0.001836 Validation loss : 0.000000 Learning rate: 0.001
Epoch 11000 || Training loss : 0.001651 Validation loss : 0.000000 Learning rate: 0.001
Epoch 12000 || Training loss : 0.001514 Validation loss : 0.000000 Learning rate: 0.001
Epoch 13000 || Training loss : 0.001407 Validation loss : 0.000000 Learning rate: 0.001
Epoch 14000 || Training loss : 0.001320 Validation loss : 0.000000 Learning rate: 0.001
Epoch 15000 || Training loss : 0.001247 Validation loss : 0.000000 Learning rate: 0.001
Epoch 16000 || Training loss : 0.001183 Validation loss : 0.000000 Learning rate: 0.001
Epoch 17000 || Training loss : 0.001126 Validation loss : 0.000000 Learning rate: 0.001
Epoch 18000 || Training loss : 0.001074 Validation loss : 0.000000 Learning rate: 0.001
Epoch 19000 || Training loss : 0.001024 Validation loss : 0.000000 Learning rate: 0.001
Epoch 20000 || Training loss : 0.000981 Validation loss : 0.000000 Learning rate: 0.001
Activation unknown, defaulting to GELU
ModuleDict(
(X): Linear(in_features=19, out_features=1, bias=True)
)
Epoch 0 || Training loss : 0.172542 Validation loss : 0.000000 Learning rate: 0.001
Epoch 1000 || Training loss : 0.003400 Validation loss : 0.000000 Learning rate: 0.001
Epoch 2000 || Training loss : 0.002257 Validation loss : 0.000000 Learning rate: 0.001
Epoch 3000 || Training loss : 0.001851 Validation loss : 0.000000 Learning rate: 0.001
Epoch 4000 || Training loss : 0.001511 Validation loss : 0.000000 Learning rate: 0.001
Epoch 5000 || Training loss : 0.001225 Validation loss : 0.000000 Learning rate: 0.001
Epoch 6000 || Training loss : 0.000936 Validation loss : 0.000000 Learning rate: 0.001
Epoch 7000 || Training loss : 0.000696 Validation loss : 0.000000 Learning rate: 0.001
Epoch 8000 || Training loss : 0.000498 Validation loss : 0.000000 Learning rate: 0.001
Epoch 9000 || Training loss : 0.000386 Validation loss : 0.000000 Learning rate: 0.001
Epoch 10000 || Training loss : 0.000261 Validation loss : 0.000000 Learning rate: 0.001
Epoch 11000 || Training loss : 0.000219 Validation loss : 0.000000 Learning rate: 0.001
Epoch 12000 || Training loss : 0.000208 Validation loss : 0.000000 Learning rate: 0.001
Epoch 13000 || Training loss : 0.000247 Validation loss : 0.000000 Learning rate: 0.001
Epoch 14000 || Training loss : 0.000201 Validation loss : 0.000000 Learning rate: 0.001
Epoch 15000 || Training loss : 0.000199 Validation loss : 0.000000 Learning rate: 0.001
Epoch 16000 || Training loss : 0.001895 Validation loss : 0.000000 Learning rate: 0.001
Epoch 17000 || Training loss : 0.000876 Validation loss : 0.000000 Learning rate: 0.001
Epoch 18000 || Training loss : 0.000205 Validation loss : 0.000000 Learning rate: 0.001
Epoch 19000 || Training loss : 0.000184 Validation loss : 0.000000 Learning rate: 0.001
Epoch 20000 || Training loss : 0.000181 Validation loss : 0.000000 Learning rate: 0.001
Activation unknown, defaulting to GELU
ModuleDict(
(X): Linear(in_features=19, out_features=1, bias=True)
)
Epoch 0 || Training loss : 0.276985 Validation loss : 0.000000 Learning rate: 0.001
Epoch 1000 || Training loss : 0.001160 Validation loss : 0.000000 Learning rate: 0.001
Epoch 2000 || Training loss : 0.000992 Validation loss : 0.000000 Learning rate: 0.001
Epoch 3000 || Training loss : 0.000924 Validation loss : 0.000000 Learning rate: 0.001
Epoch 4000 || Training loss : 0.000869 Validation loss : 0.000000 Learning rate: 0.001
Epoch 5000 || Training loss : 0.000834 Validation loss : 0.000000 Learning rate: 0.001
Epoch 6000 || Training loss : 0.000810 Validation loss : 0.000000 Learning rate: 0.001
Epoch 7000 || Training loss : 0.000787 Validation loss : 0.000000 Learning rate: 0.001
Epoch 8000 || Training loss : 0.000763 Validation loss : 0.000000 Learning rate: 0.001
Epoch 9000 || Training loss : 0.000737 Validation loss : 0.000000 Learning rate: 0.001
Epoch 10000 || Training loss : 0.000716 Validation loss : 0.000000 Learning rate: 0.001
Epoch 11000 || Training loss : 0.000682 Validation loss : 0.000000 Learning rate: 0.001
Epoch 12000 || Training loss : 0.000656 Validation loss : 0.000000 Learning rate: 0.001
Epoch 13000 || Training loss : 0.000630 Validation loss : 0.000000 Learning rate: 0.001
Epoch 14000 || Training loss : 0.000606 Validation loss : 0.000000 Learning rate: 0.001
Epoch 15000 || Training loss : 0.000584 Validation loss : 0.000000 Learning rate: 0.001
Epoch 16000 || Training loss : 0.000562 Validation loss : 0.000000 Learning rate: 0.001
Epoch 17000 || Training loss : 0.000541 Validation loss : 0.000000 Learning rate: 0.001
Epoch 18000 || Training loss : 0.000522 Validation loss : 0.000000 Learning rate: 0.001
Epoch 19000 || Training loss : 0.000504 Validation loss : 0.000000 Learning rate: 0.001
Epoch 20000 || Training loss : 0.000487 Validation loss : 0.000000 Learning rate: 0.001
Activation unknown, defaulting to GELU
ModuleDict(
(X): Linear(in_features=19, out_features=1, bias=True)
)
Epoch 0 || Training loss : 0.624111 Validation loss : 0.000000 Learning rate: 0.001
Epoch 1000 || Training loss : 0.006432 Validation loss : 0.000000 Learning rate: 0.001
Epoch 2000 || Training loss : 0.005881 Validation loss : 0.000000 Learning rate: 0.001
Epoch 3000 || Training loss : 0.005859 Validation loss : 0.000000 Learning rate: 0.001
Epoch 4000 || Training loss : 0.005859 Validation loss : 0.000000 Learning rate: 0.001
Epoch 5000 || Training loss : 0.005859 Validation loss : 0.000000 Learning rate: 0.001
Epoch 6000 || Training loss : 0.005859 Validation loss : 0.000000 Learning rate: 0.001
Epoch 7000 || Training loss : 0.005859 Validation loss : 0.000000 Learning rate: 0.001
Epoch 8000 || Training loss : 0.005859 Validation loss : 0.000000 Learning rate: 0.001
Epoch 9000 || Training loss : 0.005859 Validation loss : 0.000000 Learning rate: 0.001
Epoch 10000 || Training loss : 0.005859 Validation loss : 0.000000 Learning rate: 0.001
Epoch 11000 || Training loss : 0.005859 Validation loss : 0.000000 Learning rate: 0.001
Epoch 12000 || Training loss : 0.005859 Validation loss : 0.000000 Learning rate: 0.001
Epoch 13000 || Training loss : 0.005859 Validation loss : 0.000000 Learning rate: 0.001
Epoch 14000 || Training loss : 0.005858 Validation loss : 0.000000 Learning rate: 0.001
Epoch 15000 || Training loss : 0.005857 Validation loss : 0.000000 Learning rate: 0.001
Epoch 16000 || Training loss : 0.005869 Validation loss : 0.000000 Learning rate: 0.001
Epoch 17000 || Training loss : 0.005868 Validation loss : 0.000000 Learning rate: 0.001
Epoch 18000 || Training loss : 0.005859 Validation loss : 0.000000 Learning rate: 0.001
Epoch 19000 || Training loss : 0.005864 Validation loss : 0.000000 Learning rate: 0.001
Epoch 20000 || Training loss : 0.005861 Validation loss : 0.000000 Learning rate: 0.001
Activation unknown, defaulting to GELU
ModuleDict(
(X): Linear(in_features=19, out_features=1, bias=True)
)
Epoch 0 || Training loss : 1.096901 Validation loss : 0.000000 Learning rate: 0.001
Epoch 1000 || Training loss : 0.013148 Validation loss : 0.000000 Learning rate: 0.001
Epoch 2000 || Training loss : 0.005045 Validation loss : 0.000000 Learning rate: 0.001
Epoch 3000 || Training loss : 0.007128 Validation loss : 0.000000 Learning rate: 0.001
Epoch 4000 || Training loss : 0.007204 Validation loss : 0.000000 Learning rate: 0.001
Epoch 5000 || Training loss : 0.007108 Validation loss : 0.000000 Learning rate: 0.001
Epoch 6000 || Training loss : 0.007108 Validation loss : 0.000000 Learning rate: 0.001
Epoch 7000 || Training loss : 0.007108 Validation loss : 0.000000 Learning rate: 0.001
Epoch 8000 || Training loss : 0.007108 Validation loss : 0.000000 Learning rate: 0.001
Epoch 9000 || Training loss : 0.007108 Validation loss : 0.000000 Learning rate: 0.001
Epoch 10000 || Training loss : 0.007108 Validation loss : 0.000000 Learning rate: 0.001
Epoch 11000 || Training loss : 0.007108 Validation loss : 0.000000 Learning rate: 0.001
Epoch 12000 || Training loss : 0.007108 Validation loss : 0.000000 Learning rate: 0.001
Epoch 00014: reducing learning rate of group 0 to 1.0000e-04.
Epoch 13000 || Training loss : 0.007108 Validation loss : 0.000000 Learning rate: 0.001
Epoch 14000 || Training loss : 0.007108 Validation loss : 0.000000 Learning rate: 0.0001
Epoch 15000 || Training loss : 0.007108 Validation loss : 0.000000 Learning rate: 0.0001
Epoch 16000 || Training loss : 0.007108 Validation loss : 0.000000 Learning rate: 0.0001
Epoch 17000 || Training loss : 0.007108 Validation loss : 0.000000 Learning rate: 0.0001
Epoch 18000 || Training loss : 0.007109 Validation loss : 0.000000 Learning rate: 0.0001
Epoch 19000 || Training loss : 0.007109 Validation loss : 0.000000 Learning rate: 0.0001
Epoch 20000 || Training loss : 0.007108 Validation loss : 0.000000 Learning rate: 0.0001
Activation unknown, defaulting to GELU
ModuleDict(
(X): Linear(in_features=19, out_features=1, bias=True)
)
Epoch 0 || Training loss : 0.441285 Validation loss : 0.000000 Learning rate: 0.001
Epoch 1000 || Training loss : 0.006409 Validation loss : 0.000000 Learning rate: 0.001
Epoch 2000 || Training loss : 0.006472 Validation loss : 0.000000 Learning rate: 0.001
Epoch 3000 || Training loss : 0.006472 Validation loss : 0.000000 Learning rate: 0.001
Epoch 4000 || Training loss : 0.006472 Validation loss : 0.000000 Learning rate: 0.001
Epoch 5000 || Training loss : 0.006473 Validation loss : 0.000000 Learning rate: 0.001
Epoch 6000 || Training loss : 0.006472 Validation loss : 0.000000 Learning rate: 0.001
Epoch 7000 || Training loss : 0.006472 Validation loss : 0.000000 Learning rate: 0.001
Epoch 8000 || Training loss : 0.006472 Validation loss : 0.000000 Learning rate: 0.001
Epoch 9000 || Training loss : 0.006472 Validation loss : 0.000000 Learning rate: 0.001
Epoch 10000 || Training loss : 0.006472 Validation loss : 0.000000 Learning rate: 0.001
Epoch 11000 || Training loss : 0.006472 Validation loss : 0.000000 Learning rate: 0.001
Epoch 00013: reducing learning rate of group 0 to 1.0000e-04.
Epoch 12000 || Training loss : 0.006475 Validation loss : 0.000000 Learning rate: 0.001
Epoch 13000 || Training loss : 0.006472 Validation loss : 0.000000 Learning rate: 0.0001
Epoch 14000 || Training loss : 0.006472 Validation loss : 0.000000 Learning rate: 0.0001
Epoch 15000 || Training loss : 0.006472 Validation loss : 0.000000 Learning rate: 0.0001
Epoch 16000 || Training loss : 0.006472 Validation loss : 0.000000 Learning rate: 0.0001
Epoch 17000 || Training loss : 0.006471 Validation loss : 0.000000 Learning rate: 0.0001
Epoch 18000 || Training loss : 0.006472 Validation loss : 0.000000 Learning rate: 0.0001
Epoch 19000 || Training loss : 0.006472 Validation loss : 0.000000 Learning rate: 0.0001
Epoch 20000 || Training loss : 0.006472 Validation loss : 0.000000 Learning rate: 0.0001
Activation unknown, defaulting to GELU
ModuleDict(
(X): Linear(in_features=19, out_features=1, bias=True)
)
Epoch 0 || Training loss : 0.706089 Validation loss : 0.000000 Learning rate: 0.001
Epoch 1000 || Training loss : 0.009280 Validation loss : 0.000000 Learning rate: 0.001
Epoch 2000 || Training loss : 0.006735 Validation loss : 0.000000 Learning rate: 0.001
Epoch 3000 || Training loss : 0.006113 Validation loss : 0.000000 Learning rate: 0.001
Epoch 4000 || Training loss : 0.005982 Validation loss : 0.000000 Learning rate: 0.001
Epoch 5000 || Training loss : 0.005973 Validation loss : 0.000000 Learning rate: 0.001
Epoch 6000 || Training loss : 0.005973 Validation loss : 0.000000 Learning rate: 0.001
Epoch 7000 || Training loss : 0.005973 Validation loss : 0.000000 Learning rate: 0.001
Epoch 8000 || Training loss : 0.005973 Validation loss : 0.000000 Learning rate: 0.001
Epoch 9000 || Training loss : 0.005973 Validation loss : 0.000000 Learning rate: 0.001
Epoch 10000 || Training loss : 0.005973 Validation loss : 0.000000 Learning rate: 0.001
Epoch 11000 || Training loss : 0.005973 Validation loss : 0.000000 Learning rate: 0.001
Epoch 12000 || Training loss : 0.005990 Validation loss : 0.000000 Learning rate: 0.001
Epoch 13000 || Training loss : 0.005973 Validation loss : 0.000000 Learning rate: 0.001
Epoch 14000 || Training loss : 0.005973 Validation loss : 0.000000 Learning rate: 0.001
Epoch 15000 || Training loss : 0.005973 Validation loss : 0.000000 Learning rate: 0.001
Epoch 00017: reducing learning rate of group 0 to 1.0000e-04.
Epoch 16000 || Training loss : 0.005973 Validation loss : 0.000000 Learning rate: 0.001
Epoch 17000 || Training loss : 0.005973 Validation loss : 0.000000 Learning rate: 0.0001
Epoch 18000 || Training loss : 0.005973 Validation loss : 0.000000 Learning rate: 0.0001
Epoch 19000 || Training loss : 0.005973 Validation loss : 0.000000 Learning rate: 0.0001
Epoch 20000 || Training loss : 0.005973 Validation loss : 0.000000 Learning rate: 0.0001
Activation unknown, defaulting to GELU
ModuleDict(
(X): Linear(in_features=19, out_features=1, bias=True)
)
Epoch 0 || Training loss : 0.692270 Validation loss : 0.000000 Learning rate: 0.001
Epoch 1000 || Training loss : 0.003213 Validation loss : 0.000000 Learning rate: 0.001
Epoch 2000 || Training loss : 0.001989 Validation loss : 0.000000 Learning rate: 0.001
Epoch 3000 || Training loss : 0.001688 Validation loss : 0.000000 Learning rate: 0.001
Epoch 4000 || Training loss : 0.001691 Validation loss : 0.000000 Learning rate: 0.001
Epoch 5000 || Training loss : 0.001728 Validation loss : 0.000000 Learning rate: 0.001
Epoch 6000 || Training loss : 0.001731 Validation loss : 0.000000 Learning rate: 0.001
Epoch 7000 || Training loss : 0.001728 Validation loss : 0.000000 Learning rate: 0.001
Epoch 8000 || Training loss : 0.001727 Validation loss : 0.000000 Learning rate: 0.001
Epoch 9000 || Training loss : 0.001727 Validation loss : 0.000000 Learning rate: 0.001
Epoch 10000 || Training loss : 0.001727 Validation loss : 0.000000 Learning rate: 0.001
Epoch 11000 || Training loss : 0.001727 Validation loss : 0.000000 Learning rate: 0.001
Epoch 12000 || Training loss : 0.001727 Validation loss : 0.000000 Learning rate: 0.001
Epoch 13000 || Training loss : 0.001727 Validation loss : 0.000000 Learning rate: 0.001
Epoch 00015: reducing learning rate of group 0 to 1.0000e-04.
Epoch 14000 || Training loss : 0.001727 Validation loss : 0.000000 Learning rate: 0.001
Epoch 15000 || Training loss : 0.001727 Validation loss : 0.000000 Learning rate: 0.0001
Epoch 16000 || Training loss : 0.001727 Validation loss : 0.000000 Learning rate: 0.0001
Epoch 17000 || Training loss : 0.001727 Validation loss : 0.000000 Learning rate: 0.0001
Epoch 18000 || Training loss : 0.001727 Validation loss : 0.000000 Learning rate: 0.0001
Epoch 19000 || Training loss : 0.001727 Validation loss : 0.000000 Learning rate: 0.0001
Epoch 20000 || Training loss : 0.001727 Validation loss : 0.000000 Learning rate: 0.0001
Activation unknown, defaulting to GELU
ModuleDict(
(X): Linear(in_features=19, out_features=1, bias=True)
)
Epoch 0 || Training loss : 0.419515 Validation loss : 0.000000 Learning rate: 0.001
Epoch 1000 || Training loss : 0.006821 Validation loss : 0.000000 Learning rate: 0.001
Epoch 2000 || Training loss : 0.003581 Validation loss : 0.000000 Learning rate: 0.001
Epoch 3000 || Training loss : 0.002444 Validation loss : 0.000000 Learning rate: 0.001
Epoch 4000 || Training loss : 0.002266 Validation loss : 0.000000 Learning rate: 0.001
Epoch 5000 || Training loss : 0.002343 Validation loss : 0.000000 Learning rate: 0.001
Epoch 6000 || Training loss : 0.002457 Validation loss : 0.000000 Learning rate: 0.001
Epoch 7000 || Training loss : 0.002566 Validation loss : 0.000000 Learning rate: 0.001
Epoch 8000 || Training loss : 0.002680 Validation loss : 0.000000 Learning rate: 0.001
Epoch 9000 || Training loss : 0.002774 Validation loss : 0.000000 Learning rate: 0.001
Epoch 10000 || Training loss : 0.002822 Validation loss : 0.000000 Learning rate: 0.001
Epoch 11000 || Training loss : 0.002834 Validation loss : 0.000000 Learning rate: 0.001
Epoch 12000 || Training loss : 0.002836 Validation loss : 0.000000 Learning rate: 0.001
Epoch 13000 || Training loss : 0.002836 Validation loss : 0.000000 Learning rate: 0.001
Epoch 14000 || Training loss : 0.002837 Validation loss : 0.000000 Learning rate: 0.001
Epoch 00016: reducing learning rate of group 0 to 1.0000e-04.
Epoch 15000 || Training loss : 0.002837 Validation loss : 0.000000 Learning rate: 0.001
Epoch 16000 || Training loss : 0.002837 Validation loss : 0.000000 Learning rate: 0.0001
Epoch 17000 || Training loss : 0.002837 Validation loss : 0.000000 Learning rate: 0.0001
Epoch 18000 || Training loss : 0.002837 Validation loss : 0.000000 Learning rate: 0.0001
Epoch 19000 || Training loss : 0.002837 Validation loss : 0.000000 Learning rate: 0.0001
Epoch 20000 || Training loss : 0.002837 Validation loss : 0.000000 Learning rate: 0.0001
Activation unknown, defaulting to GELU
ModuleDict(
(X): Linear(in_features=19, out_features=1, bias=True)
)
Epoch 0 || Training loss : 1.116178 Validation loss : 0.000000 Learning rate: 0.001
Epoch 1000 || Training loss : 0.017524 Validation loss : 0.000000 Learning rate: 0.001
Epoch 2000 || Training loss : 0.010454 Validation loss : 0.000000 Learning rate: 0.001
Epoch 3000 || Training loss : 0.009555 Validation loss : 0.000000 Learning rate: 0.001
Epoch 4000 || Training loss : 0.008318 Validation loss : 0.000000 Learning rate: 0.001
Epoch 5000 || Training loss : 0.006758 Validation loss : 0.000000 Learning rate: 0.001
Epoch 6000 || Training loss : 0.005142 Validation loss : 0.000000 Learning rate: 0.001
Epoch 7000 || Training loss : 0.003908 Validation loss : 0.000000 Learning rate: 0.001
Epoch 8000 || Training loss : 0.003240 Validation loss : 0.000000 Learning rate: 0.001
Epoch 9000 || Training loss : 0.002890 Validation loss : 0.000000 Learning rate: 0.001
Epoch 10000 || Training loss : 0.002633 Validation loss : 0.000000 Learning rate: 0.001
Epoch 11000 || Training loss : 0.002399 Validation loss : 0.000000 Learning rate: 0.001
Epoch 12000 || Training loss : 0.002211 Validation loss : 0.000000 Learning rate: 0.001
Epoch 13000 || Training loss : 0.002099 Validation loss : 0.000000 Learning rate: 0.001
Epoch 14000 || Training loss : 0.002061 Validation loss : 0.000000 Learning rate: 0.001
Epoch 15000 || Training loss : 0.002053 Validation loss : 0.000000 Learning rate: 0.001
Epoch 16000 || Training loss : 0.002051 Validation loss : 0.000000 Learning rate: 0.001
Epoch 17000 || Training loss : 0.002051 Validation loss : 0.000000 Learning rate: 0.001
Epoch 18000 || Training loss : 0.002051 Validation loss : 0.000000 Learning rate: 0.001
Epoch 19000 || Training loss : 0.002051 Validation loss : 0.000000 Learning rate: 0.001
Epoch 20000 || Training loss : 0.002051 Validation loss : 0.000000 Learning rate: 0.001
Activation unknown, defaulting to GELU
ModuleDict(
(X): Linear(in_features=19, out_features=1, bias=True)
)
Epoch 0 || Training loss : 0.585081 Validation loss : 0.000000 Learning rate: 0.001
Epoch 1000 || Training loss : 0.008857 Validation loss : 0.000000 Learning rate: 0.001
Epoch 2000 || Training loss : 0.005610 Validation loss : 0.000000 Learning rate: 0.001
Epoch 3000 || Training loss : 0.004271 Validation loss : 0.000000 Learning rate: 0.001
Epoch 4000 || Training loss : 0.003184 Validation loss : 0.000000 Learning rate: 0.001
Epoch 5000 || Training loss : 0.002515 Validation loss : 0.000000 Learning rate: 0.001
Epoch 6000 || Training loss : 0.002223 Validation loss : 0.000000 Learning rate: 0.001
Epoch 7000 || Training loss : 0.002111 Validation loss : 0.000000 Learning rate: 0.001
Epoch 8000 || Training loss : 0.002070 Validation loss : 0.000000 Learning rate: 0.001
Epoch 9000 || Training loss : 0.002063 Validation loss : 0.000000 Learning rate: 0.001
Epoch 10000 || Training loss : 0.002062 Validation loss : 0.000000 Learning rate: 0.001
Epoch 11000 || Training loss : 0.002062 Validation loss : 0.000000 Learning rate: 0.001
Epoch 12000 || Training loss : 0.002062 Validation loss : 0.000000 Learning rate: 0.001
Epoch 13000 || Training loss : 0.002062 Validation loss : 0.000000 Learning rate: 0.001
Epoch 14000 || Training loss : 0.002062 Overwritten attributes get_veff of <class 'pyscf.dft.rks.RKS'>
Validation loss : 0.000000 Learning rate: 0.001
Epoch 15000 || Training loss : 0.002062 Validation loss : 0.000000 Learning rate: 0.001
Epoch 16000 || Training loss : 0.002062 Validation loss : 0.000000 Learning rate: 0.001
Epoch 17000 || Training loss : 0.002109 Validation loss : 0.000000 Learning rate: 0.001
Epoch 18000 || Training loss : 0.003392 Validation loss : 0.000000 Learning rate: 0.001
Epoch 19000 || Training loss : 0.002062 Validation loss : 0.000000 Learning rate: 0.001
Epoch 20000 || Training loss : 0.002062 Validation loss : 0.000000 Learning rate: 0.001
Activation unknown, defaulting to GELU
ModuleDict(
(X): Linear(in_features=19, out_features=1, bias=True)
)
Epoch 0 || Training loss : 0.401415 Validation loss : 0.000000 Learning rate: 0.001
Epoch 1000 || Training loss : 0.004100 Validation loss : 0.000000 Learning rate: 0.001
Epoch 2000 || Training loss : 0.003189 Validation loss : 0.000000 Learning rate: 0.001
Epoch 3000 || Training loss : 0.003003 Validation loss : 0.000000 Learning rate: 0.001
Epoch 4000 || Training loss : 0.002946 Validation loss : 0.000000 Learning rate: 0.001
Epoch 5000 || Training loss : 0.002949 Validation loss : 0.000000 Learning rate: 0.001
Epoch 6000 || Training loss : 0.002954 Validation loss : 0.000000 Learning rate: 0.001
Epoch 7000 || Training loss : 0.002955 Validation loss : 0.000000 Learning rate: 0.001
Epoch 8000 || Training loss : 0.002957 Validation loss : 0.000000 Learning rate: 0.001
Epoch 9000 || Training loss : 0.002956 Validation loss : 0.000000 Learning rate: 0.001
Epoch 10000 || Training loss : 0.002957 Validation loss : 0.000000 Learning rate: 0.001
Epoch 11000 || Training loss : 0.002956 Validation loss : 0.000000 Learning rate: 0.001
Epoch 12000 || Training loss : 0.002956 Validation loss : 0.000000 Learning rate: 0.001
Epoch 13000 || Training loss : 0.002956 Validation loss : 0.000000 Learning rate: 0.001
Epoch 14000 || Training loss : 0.002956 Validation loss : 0.000000 Learning rate: 0.001
Epoch 00016: reducing learning rate of group 0 to 1.0000e-04.
Epoch 15000 || Training loss : 0.002956 Validation loss : 0.000000 Learning rate: 0.001
Epoch 16000 || Training loss : 0.002956 Validation loss : 0.000000 Learning rate: 0.0001
Epoch 17000 || Training loss : 0.002956 Validation loss : 0.000000 Learning rate: 0.0001
Epoch 18000 || Training loss : 0.002956 Validation loss : 0.000000 Learning rate: 0.0001
Epoch 19000 || Training loss : 0.002956 Validation loss : 0.000000 Learning rate: 0.0001
Epoch 20000 || Training loss : 0.002956 Validation loss : 0.000000 Learning rate: 0.0001
====== Iteration 1 ======
Using symmetrizer trace
Success!
Running SCF calculations ...
-----------------------------
NeuralXC: Loading model from /home/egezer/neuralxc/examples/quickstart/sc/model_it1.jit
NeuralXC: Model successfully loaded
converged SCF energy = -76.3529189373852
NeuralXC: Loading model from /home/egezer/neuralxc/examples/quickstart/sc/model_it1.jit
NeuralXC: Model successfully loaded
converged SCF energy = -76.3482785744807
NeuralXC: Loading model from /home/egezer/neuralxc/examples/quickstart/sc/model_it1.jit
NeuralXC: Model successfully loaded
converged SCF energy = -76.3557948619506
NeuralXC: Loading model from /home/egezer/neuralxc/examples/quickstart/sc/model_it1.jit
NeuralXC: Model successfully loaded
converged SCF energy = -76.3566029382129
NeuralXC: Loading model from /home/egezer/neuralxc/examples/quickstart/sc/model_it1.jit
NeuralXC: Model successfully loaded
converged SCF energy = -76.3773105081291
NeuralXC: Loading model from /home/egezer/neuralxc/examples/quickstart/sc/model_it1.jit
NeuralXC: Model successfully loaded
converged SCF energy = -76.3717756096372
NeuralXC: Loading model from /home/egezer/neuralxc/examples/quickstart/sc/model_it1.jit
NeuralXC: Model successfully loaded
converged SCF energy = -76.3728823731244
NeuralXC: Loading model from /home/egezer/neuralxc/examples/quickstart/sc/model_it1.jit
NeuralXC: Model successfully loaded
converged SCF energy = -76.3468435329547
NeuralXC: Loading model from /home/egezer/neuralxc/examples/quickstart/sc/model_it1.jit
NeuralXC: Model successfully loaded
converged SCF energy = -76.355468924666
NeuralXC: Loading model from /home/egezer/neuralxc/examples/quickstart/sc/model_it1.jit
NeuralXC: Model successfully loaded
converged SCF energy = -76.3696142171586
Projecting onto basis...
-----------------------------
workdir/0/pyscf.chkpt
workdir/1/pyscf.chkpt
workdir/2/pyscf.chkpt
workdir/3/pyscf.chkpt
workdir/4/pyscf.chkpt
workdir/5/pyscf.chkpt
workdir/6/pyscf.chkpt
workdir/7/pyscf.chkpt
workdir/8/pyscf.chkpt
workdir/9/pyscf.chkpt
10 systems found, adding 97a66c91908d8f76f249705362d9e536
Traceback (most recent call last):
File "/home/egezer/.local/bin/neuralxc", line 7, in <module>
exec(compile(f.read(), __file__, 'exec'))
File "/home/egezer/neuralxc/bin/neuralxc", line 240, in <module>
func(**args_dict)
File "/home/egezer/neuralxc/neuralxc/drivers/model.py", line 266, in sc_driver
pre_driver(
File "/home/egezer/neuralxc/neuralxc/drivers/other.py", line 210, in pre_driver
add_data_driver(hdf5=file, system=system, method=method, density=filename, add=[], traj=xyz, override=True)
File "/home/egezer/neuralxc/neuralxc/drivers/data.py", line 81, in add_data_driver
obs(observable, zero)
File "/home/egezer/neuralxc/neuralxc/drivers/data.py", line 74, in obs
add_density((density.split('/')[-1]).split('.')[0], file, data, system, method, override)
File "/home/egezer/neuralxc/neuralxc/datastructures/hdf5.py", line 19, in add_density
return add_data(key, *args, **kwargs)
File "/home/egezer/neuralxc/neuralxc/datastructures/hdf5.py", line 97, in add_data
create_dataset()
File "/home/egezer/neuralxc/neuralxc/datastructures/hdf5.py", line 94, in create_dataset
cg.create_dataset(which, data=data)
File "/home/egezer/.local/lib/python3.10/site-packages/h5py/_hl/group.py", line 139, in create_dataset
self[name] = dset
File "/home/egezer/.local/lib/python3.10/site-packages/h5py/_hl/group.py", line 371, in __setitem__
h5o.link(obj.id, self.id, name, lcpl=lcpl, lapl=self._lapl)
File "h5py/_objects.pyx", line 54, in h5py._objects.with_phil.wrapper
File "h5py/_objects.pyx", line 55, in h5py._objects.with_phil.wrapper
File "h5py/h5o.pyx", line 202, in h5py.h5o.link
OSError: Unable to create link (name already exists)
