[Bug]: strange behaviour of jaxified idaklu solver wrt t_eval

[martinjrobins]

PyBaMM Version

24.11.1

Python Version

3.10

Describe the bug

The jaxified idaklu solver is reporting different sensitivities than the standard idaklu solver if t_eval is different from t_interp, might be due to the t_interp addition in 24.9?

Steps to Reproduce

import numpy as np
import pybamm

solver = pybamm.IDAKLUSolver(atol=1e-6, rtol=1e-6)
model = pybamm.lithium_ion.SPM()
parameters = model.default_parameter_values

# Fitting parameters
parameters["Negative electrode active material volume fraction"] = "[input]"
parameters["Positive electrode active material volume fraction"] = "[input]"

experiment = pybamm.Experiment([("Charge at 0.5C for 3 minutes (3 second period)",)])


# Generate data
sigma = 0.002
sim = pybamm.Simulation(
    model, parameter_values=parameters, solver=solver, experiment=experiment
)
inputs = {
    "Negative electrode active material volume fraction": 0.55,
    "Positive electrode active material volume fraction": 0.55,
}
sim.build(initial_soc=0.5, inputs=inputs)
model = sim.built_model
solver = sim.solver

t_eval = np.array([0.0, 180.0])
t_data = np.linspace(0, 180, 20)

jax_idaklu = solver.jaxify(
    model,
    t_eval,
    output_variables=["Voltage [V]"],
    calculate_sensitivities=True,
    t_interp=t_data,
)


def jax_all_grad(inputs):
    grads = jax_idaklu.jax_grad(t_data, inputs)["Voltage [V]"]
    return np.vstack(
        [
            grads["Negative electrode active material volume fraction"],
            grads["Positive electrode active material volume fraction"],
        ]
    ).T


def ida_all_grad(inputs):
    sol = solver.solve(
        model,
        t_eval=t_eval,
        t_interp=t_data,
        inputs=inputs,
        calculate_sensitivities=True,
    )
    voltage_grad = sol["Voltage [V]"].sensitivities["all"]
    return voltage_grad


jax_all_grad = jax_all_grad(inputs)
std_all_grad = ida_all_grad(inputs)
print("jax_all_grad", jax_all_grad)
print("std_all_grad", std_all_grad)

Relevant log output

jax_all_grad [[0.0085677  0.08058828]
 [0.0085677  0.08058828]
 [0.0085677  0.08058828]
 [0.0085677  0.08058828]
 [0.0085677  0.08058828]
 [0.0085677  0.08058828]
 [0.0085677  0.08058828]
 [0.0085677  0.08058828]
 [0.0085677  0.08058828]
 [0.0085677  0.08058828]
 [0.01686415 0.08268555]
 [0.01686415 0.08268555]
 [0.01686415 0.08268555]
 [0.01686415 0.08268555]
 [0.01686415 0.08268555]
 [0.01686415 0.08268555]
 [0.01686415 0.08268555]
 [0.01686415 0.08268555]
 [0.01686415 0.08268555]
 [0.01686415 0.08268555]]
std_all_grad 
[[0.0085677, 0.0805883], 
 [0.0168642, 0.0826856], 
 [0.0214956, 0.0836814], 
 [0.0246738, 0.0844627], 
 [0.0269041, 0.0851368], 
 [0.0284219, 0.0857429], 
 [0.0293858, 0.0863012], 
 [0.0299154, 0.0868237], 
 [0.030106, 0.0873178], 
 [0.0300357, 0.0877888], 
 [0.0297687, 0.0882406], 
 [0.0293574, 0.0886761], 
 [0.0288444, 0.0890972], 
 [0.0282643, 0.0895058], 
 [0.0276444, 0.0899032], 
 [0.0270062, 0.0902907], 
 [0.0263664, 0.090669], 
 [0.0257379, 0.091039], 
 [0.0251302, 0.0914014], 
 [0.0245502, 0.0917566]]

[martinjrobins]

In the above code, if you replace t_eval with t_data in the call to solver.jaxify the results look better:

jax_all_grad [[0.0085677  0.08058828]
 [0.01686409 0.08268554]
 [0.02149744 0.0836817 ]
 [0.02467562 0.08446308]
 [0.02690489 0.08513703]
 [0.02842267 0.08574318]
 [0.02938645 0.08630157]
 [0.02991571 0.08682403]
 [0.03010602 0.08731817]
 [0.03003551 0.08778924]
 [0.02976831 0.08824102]
 [0.02935691 0.08867635]
 [0.02884398 0.08909744]
 [0.02826386 0.089506  ]
 [0.02764394 0.08990342]
 [0.02700576 0.09029083]
 [0.02636606 0.09066915]
 [0.02573761 0.09103914]
 [0.02512992 0.09140146]
 [0.02454992 0.09175666]]
std_all_grad 
[[0.0085677, 0.0805883], 
 [0.0168642, 0.0826856], 
 [0.0214956, 0.0836814], 
 [0.0246738, 0.0844627], 
 [0.0269041, 0.0851368], 
 [0.0284219, 0.0857429], 
 [0.0293858, 0.0863012], 
 [0.0299154, 0.0868237], 
 [0.030106, 0.0873178], 
 [0.0300357, 0.0877888], 
 [0.0297687, 0.0882406], 
 [0.0293574, 0.0886761], 
 [0.0288444, 0.0890972], 
 [0.0282643, 0.0895058], 
 [0.0276444, 0.0899032], 
 [0.0270062, 0.0902907], 
 [0.0263664, 0.090669], 
 [0.0257379, 0.091039], 
 [0.0251302, 0.0914014], 
 [0.0245502, 0.0917566]]

[jsbrittain]

Hi - I gave this a quick once-over and have a thought - I note that t_eval has changed its interpretation in the jaxify() function; whereas it used to read "The times at which to compute the solution. If None, the times in the model are used", it now reads "The times at which to stop the integration due to a discontinuity in time". Jaxify (as I originally wrote it, before t_interp was introduced) will solve for a multi-element time vector and cache the result so that queries at individual time points can be returned rapidly without reevaluation. To me this likely explains why t_eval and t_data are giving different results in your simulation, and why you are only seeing two unique values being output. I suspect that all values (not just sensitivities) are affected in this way too.

[RohitP2005]

I’d like to work on the Jaxified idaklu solver issue and help resolve it.