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Optional allocation of ARKODE internal data prior to ARKodeEvolve #818

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0d5c597
Added optional routine to request that ARKODE preallocate internal st…
drreynolds Jan 16, 2026
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27 changes: 15 additions & 12 deletions CHANGELOG.md
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Original file line number Diff line number Diff line change
Expand Up @@ -7,18 +7,21 @@
### New Features and Enhancements

Multiple minor updates were made to the ARKODE package. We removed an extraneous
copy of the output vector when using ARKODE in `ARK_ONE_STEP` mode. We
standardized calls to the user-supplied right-hand-side functions so that these
are provided the user-supplied solution vector passed to `ARKodeEvolve` whenever
possible -- the notable exceptions are the Hermite temporal interpolation module,
the provided preconditioners ARKBANDPRE and ARKBBDPRE, banded or dense linear
solvers with automatically-approximated Jacobian matrices, iterative linear solvers
with automatically-approximated Jacobian-times-vector product, temporal root-finding,
discrete adjoint modules in ARKStep or ERKStep, the SPRKStep stepper, and LSRKStep's
use of the automated dominant eigenvalue estimation module. The default numbers of
stages for the SSP Runge--Kutta methods `ARKODE_LSRK_SSP_S_2` and `ARKODE_LSRK_SSP_S_3`
in LSRKStep were changed from 10 and 9, respectively, to their minimum allowable
values of 2 and 4. Users may revert to the previous values by calling
copy of the output vector when using ARKODE in `ARK_ONE_STEP` mode. We added the
function `ARKodeAllocateInternalData` to ARKODE to enable stage-related
data allocation before the first call to `ARKodeEvolve` (but after all other
optional input routines have been called), to support users who measure memory
usage before beginning a simulation. Finally, we standardized calls to the user-supplied
right-hand-side functions so that these are provided the user-supplied solution vector
passed to `ARKodeEvolve` whenever possible -- the notable exceptions are the
Hermite temporal interpolation module, the provided preconditioners ARKBANDPRE and
ARKBBDPRE, banded or dense linear solvers with automatically-approximated Jacobian
matrices, iterative linear solvers with automatically-approximated Jacobian-times-vector
product, temporal root-finding, discrete adjoint modules in ARKStep or ERKStep, the
SPRKStep stepper, and LSRKStep's use of the automated dominant eigenvalue estimation module.
The default numbers of stages for the SSP Runge--Kutta methods `ARKODE_LSRK_SSP_S_2` and
`ARKODE_LSRK_SSP_S_3` in LSRKStep were changed from 10 and 9, respectively, to their minimum
allowable values of 2 and 4. Users may revert to the previous values by calling
`LSRKStepSetNumSSPStages`.

### Bug Fixes
Expand Down
3 changes: 3 additions & 0 deletions bindings/sundials4py/arkode/arkode_generated.hpp
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Expand Up @@ -202,6 +202,9 @@ m.def("ARKodeSetFixedStep", ARKodeSetFixedStep, nb::arg("arkode_mem"),
m.def("ARKodeSetStepDirection", ARKodeSetStepDirection, nb::arg("arkode_mem"),
nb::arg("stepdir"));

m.def("ARKodeAllocateInternalData", ARKodeAllocateInternalData,
nb::arg("arkode_mem"));

m.def("ARKodeSetNonlinearSolver", ARKodeSetNonlinearSolver,
nb::arg("arkode_mem"), nb::arg("NLS"));

Expand Down
34 changes: 34 additions & 0 deletions doc/arkode/guide/source/Usage/User_callable.rst
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Expand Up @@ -5069,6 +5069,40 @@ Output all ARKODE solver parameters :c:func:`ARKodeWriteParameters`
.. versionadded:: 6.1.0


.. _ARKODE.Usage.Preallocation:

ARKODE data preallocation function
----------------------------------

Since the multi-stage structure of most ARKODE methods results in data
requirements that depend on the number of stages, ARKODE generally defers
allocation of stage-related internal data until the first call to
:c:func:`ARKodeEvolve`. However, in some cases the user may wish to
preallocate this data earlier, for example to measure the memory footprint
before beginning a calculation, or to check for allocation errors at an
earlier time. To request that that ARKODE preallocate all stage-related
internal data before the first call to :c:func:`ARKodeEvolve`, the user
may call the function :c:func:`ARKodeAllocateInternalData`.


.. c:function:: int ARKodeAllocateInternalData(void* arkode_mem)

Optionally allocates stage-related internal data for the current ARKODE time-stepper module.

:param arkode_mem: pointer to the ARKODE memory block.

:retval ARK_SUCCESS: the function exited successfully.
:retval ARK_MEM_NULL: ``arkode_mem`` was ``NULL``.
:retval ARK_MEM_FAIL: a memory allocation failed.

.. warning::

This must be called **after** all other optional input routines have been called,
and **before** the first call to :c:func:`ARKodeEvolve`. This routine should
be called at most once per ARKODE memory block.

.. versionadded:: x.y.z


.. _ARKODE.Usage.Reset:

Expand Down
29 changes: 16 additions & 13 deletions doc/shared/RecentChanges.rst
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Original file line number Diff line number Diff line change
Expand Up @@ -6,19 +6,22 @@
**New Features and Enhancements**

Multiple minor updates were made to the ARKODE package. We removed an extraneous
copy of the output vector when using ARKODE in ``ARK_ONE_STEP`` mode. We
standardized calls to the user-supplied right-hand-side functions so that these
are provided the user-supplied solution vector passed to :c:func:`ARKodeEvolve` whenever
possible -- the notable exceptions are the Hermite temporal interpolation module,
the provided preconditioners ARKBANDPRE and ARKBBDPRE, banded or dense linear
solvers with automatically-approximated Jacobian matrices, iterative linear solvers
with automatically-approximated Jacobian-times-vector product, temporal root-finding,
discrete adjoint modules in ARKStep or ERKStep, the SPRKStep stepper, and LSRKStep's
use of the automated dominant eigenvalue estimation module. The default numbers of
stages for the SSP Runge--Kutta methods :c:enumerator:`ARKODE_LSRK_SSP_S_2` and
:c:enumerator:`ARKODE_LSRK_SSP_S_3` in LSRKStep were changed from 10 and 9, respectively,
to their minimum allowable values of 2 and 4. Users may revert to the previous values by
calling :c:func:`LSRKStepSetNumSSPStages`.
copy of the output vector when using ARKODE in ``ARK_ONE_STEP`` mode. We added the
function :c:func:`ARKodeAllocateInternalData` to ARKODE to enable stage-related
data allocation before the first call to :c:func:`ARKodeEvolve` (but after all other
optional input routines have been called), to support users who measure memory
usage before beginning a simulation. Finally, we standardized calls to the user-supplied
right-hand-side functions so that these are provided the user-supplied solution vector
passed to :c:func:`ARKodeEvolve` whenever possible -- the notable exceptions are the
Hermite temporal interpolation module, the provided preconditioners ARKBANDPRE and
ARKBBDPRE, banded or dense linear solvers with automatically-approximated Jacobian
matrices, iterative linear solvers with automatically-approximated Jacobian-times-vector
product, temporal root-finding, discrete adjoint modules in ARKStep or ERKStep, the
SPRKStep stepper, and LSRKStep's use of the automated dominant eigenvalue estimation module.
The default numbers of stages for the SSP Runge--Kutta methods
:c:enumerator:`ARKODE_LSRK_SSP_S_2` and :c:enumerator:`ARKODE_LSRK_SSP_S_3` in LSRKStep
were changed from 10 and 9, respectively, to their minimum allowable values of 2 and 4.
Users may revert to the previous values by calling :c:func:`LSRKStepSetNumSSPStages`.

**Bug Fixes**

Expand Down
104 changes: 52 additions & 52 deletions examples/arkode/C_parallel/ark_diurnal_kry_bbd_p.out
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Expand Up @@ -8,57 +8,57 @@
Preconditioner type is: jpre = SUN_PREC_LEFT

t = 7.20e+03 no. steps = 70 stepsize = 1.17e+02
At bottom left: c1, c2 = 1.047e+04 2.527e+11
At top right: c1, c2 = 1.118e+04 2.700e+11
At bottom left: c1, c2 = 1.047e+04 2.527e+11
At top right: c1, c2 = 1.118e+04 2.700e+11

t = 1.44e+04 no. steps = 97 stepsize = 5.42e+02
At bottom left: c1, c2 = 6.659e+06 2.582e+11
At top right: c1, c2 = 7.301e+06 2.833e+11
At bottom left: c1, c2 = 6.659e+06 2.582e+11
At top right: c1, c2 = 7.301e+06 2.833e+11

t = 2.16e+04 no. steps = 115 stepsize = 6.88e+02
At bottom left: c1, c2 = 2.665e+07 2.993e+11
At top right: c1, c2 = 2.931e+07 3.313e+11
At bottom left: c1, c2 = 2.665e+07 2.993e+11
At top right: c1, c2 = 2.931e+07 3.313e+11

t = 2.88e+04 no. steps = 133 stepsize = 2.55e+02
At bottom left: c1, c2 = 8.702e+06 3.380e+11
At top right: c1, c2 = 9.650e+06 3.751e+11
At bottom left: c1, c2 = 8.702e+06 3.380e+11
At top right: c1, c2 = 9.650e+06 3.751e+11

t = 3.60e+04 no. steps = 161 stepsize = 7.55e+01
At bottom left: c1, c2 = 1.404e+04 3.387e+11
At top right: c1, c2 = 1.561e+04 3.765e+11
At bottom left: c1, c2 = 1.404e+04 3.387e+11
At top right: c1, c2 = 1.561e+04 3.765e+11

t = 4.32e+04 no. steps = 201 stepsize = 1.77e+03
At bottom left: c1, c2 = -1.994e-07 3.382e+11
At top right: c1, c2 = 4.533e-06 3.804e+11
At bottom left: c1, c2 = -1.994e-07 3.382e+11
At top right: c1, c2 = 4.533e-06 3.804e+11

t = 5.04e+04 no. steps = 206 stepsize = 7.73e+02
At bottom left: c1, c2 = -2.848e-08 3.358e+11
At top right: c1, c2 = -1.542e-07 3.864e+11
At bottom left: c1, c2 = -2.848e-08 3.358e+11
At top right: c1, c2 = -1.542e-07 3.864e+11

t = 5.76e+04 no. steps = 210 stepsize = 1.55e+03
At bottom left: c1, c2 = -8.395e-07 3.320e+11
At top right: c1, c2 = -4.284e-07 3.909e+11
At bottom left: c1, c2 = -8.395e-07 3.320e+11
At top right: c1, c2 = -4.284e-07 3.909e+11

t = 6.48e+04 no. steps = 215 stepsize = 1.89e+03
At bottom left: c1, c2 = 1.234e-08 3.313e+11
At top right: c1, c2 = 9.230e-08 3.963e+11
At bottom left: c1, c2 = 1.234e-08 3.313e+11
At top right: c1, c2 = 9.230e-08 3.963e+11

t = 7.20e+04 no. steps = 218 stepsize = 2.21e+03
At bottom left: c1, c2 = -4.001e-08 3.330e+11
At top right: c1, c2 = -7.099e-06 4.039e+11
At bottom left: c1, c2 = -4.001e-08 3.330e+11
At top right: c1, c2 = -7.099e-06 4.039e+11

t = 7.92e+04 no. steps = 221 stepsize = 2.32e+03
At bottom left: c1, c2 = 3.713e-08 3.334e+11
At top right: c1, c2 = -3.992e-07 4.120e+11
At bottom left: c1, c2 = 3.713e-08 3.334e+11
At top right: c1, c2 = -3.992e-07 4.120e+11

t = 8.64e+04 no. steps = 224 stepsize = 2.47e+03
At bottom left: c1, c2 = 3.734e-07 3.352e+11
At top right: c1, c2 = 3.748e-07 4.163e+11
At bottom left: c1, c2 = 3.734e-07 3.352e+11
At top right: c1, c2 = 3.748e-07 4.163e+11


Final Statistics:
Final Statistics:

lenrw = 4118 leniw = 291
lenrw = 4118 leniw = 285
lenrwls = 2455 leniwls = 126
nst = 224 nfe = 0
nfe = 3315 nfels = 6886
Expand All @@ -77,57 +77,57 @@ In ARKBBDPRE: real/integer local work space sizes = 1300, 192
Preconditioner type is: jpre = SUN_PREC_RIGHT

t = 7.20e+03 no. steps = 69 stepsize = 1.17e+02
At bottom left: c1, c2 = 1.047e+04 2.527e+11
At top right: c1, c2 = 1.118e+04 2.700e+11
At bottom left: c1, c2 = 1.047e+04 2.527e+11
At top right: c1, c2 = 1.118e+04 2.700e+11

t = 1.44e+04 no. steps = 96 stepsize = 5.40e+02
At bottom left: c1, c2 = 6.659e+06 2.582e+11
At top right: c1, c2 = 7.301e+06 2.833e+11
At bottom left: c1, c2 = 6.659e+06 2.582e+11
At top right: c1, c2 = 7.301e+06 2.833e+11

t = 2.16e+04 no. steps = 114 stepsize = 6.89e+02
At bottom left: c1, c2 = 2.665e+07 2.993e+11
At top right: c1, c2 = 2.931e+07 3.313e+11
At bottom left: c1, c2 = 2.665e+07 2.993e+11
At top right: c1, c2 = 2.931e+07 3.313e+11

t = 2.88e+04 no. steps = 131 stepsize = 1.93e+02
At bottom left: c1, c2 = 8.702e+06 3.380e+11
At top right: c1, c2 = 9.650e+06 3.751e+11
At bottom left: c1, c2 = 8.702e+06 3.380e+11
At top right: c1, c2 = 9.650e+06 3.751e+11

t = 3.60e+04 no. steps = 159 stepsize = 7.48e+01
At bottom left: c1, c2 = 1.404e+04 3.387e+11
At top right: c1, c2 = 1.561e+04 3.765e+11
At bottom left: c1, c2 = 1.404e+04 3.387e+11
At top right: c1, c2 = 1.561e+04 3.765e+11

t = 4.32e+04 no. steps = 199 stepsize = 1.75e+03
At bottom left: c1, c2 = -1.508e-07 3.382e+11
At top right: c1, c2 = -1.680e-07 3.804e+11
At bottom left: c1, c2 = -1.508e-07 3.382e+11
At top right: c1, c2 = -1.680e-07 3.804e+11

t = 5.04e+04 no. steps = 203 stepsize = 1.28e+03
At bottom left: c1, c2 = 8.151e-09 3.358e+11
At top right: c1, c2 = -1.358e-08 3.864e+11
At bottom left: c1, c2 = 8.151e-09 3.358e+11
At top right: c1, c2 = -1.358e-08 3.864e+11

t = 5.76e+04 no. steps = 208 stepsize = 9.65e+02
At bottom left: c1, c2 = 5.968e-08 3.320e+11
At top right: c1, c2 = 1.041e-08 3.909e+11
At bottom left: c1, c2 = 5.968e-08 3.320e+11
At top right: c1, c2 = 1.041e-08 3.909e+11

t = 6.48e+04 no. steps = 213 stepsize = 1.90e+03
At bottom left: c1, c2 = -4.322e-09 3.313e+11
At top right: c1, c2 = 4.258e-10 3.963e+11
At bottom left: c1, c2 = -4.322e-09 3.313e+11
At top right: c1, c2 = 4.258e-10 3.963e+11

t = 7.20e+04 no. steps = 216 stepsize = 2.21e+03
At bottom left: c1, c2 = 1.431e-07 3.330e+11
At top right: c1, c2 = 1.210e-06 4.039e+11
At bottom left: c1, c2 = 1.431e-07 3.330e+11
At top right: c1, c2 = 1.210e-06 4.039e+11

t = 7.92e+04 no. steps = 219 stepsize = 2.32e+03
At bottom left: c1, c2 = 2.679e-08 3.334e+11
At top right: c1, c2 = 1.594e-07 4.120e+11
At bottom left: c1, c2 = 2.679e-08 3.334e+11
At top right: c1, c2 = 1.594e-07 4.120e+11

t = 8.64e+04 no. steps = 222 stepsize = 2.47e+03
At bottom left: c1, c2 = 6.003e-08 3.352e+11
At top right: c1, c2 = -1.811e-07 4.163e+11
At bottom left: c1, c2 = 6.003e-08 3.352e+11
At top right: c1, c2 = -1.811e-07 4.163e+11


Final Statistics:
Final Statistics:

lenrw = 4118 leniw = 297
lenrw = 4118 leniw = 285
lenrwls = 2455 leniwls = 126
nst = 222 nfe = 0
nfe = 3244 nfels = 7604
Expand Down
53 changes: 26 additions & 27 deletions examples/arkode/C_parallel/ark_diurnal_kry_p.out
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Expand Up @@ -2,62 +2,61 @@
2-species diurnal advection-diffusion problem

t = 7.20e+03 no. steps = 69 stepsize = 1.17e+02
At bottom left: c1, c2 = 1.047e+04 2.527e+11
At top right: c1, c2 = 1.118e+04 2.700e+11
At bottom left: c1, c2 = 1.047e+04 2.527e+11
At top right: c1, c2 = 1.118e+04 2.700e+11

t = 1.44e+04 no. steps = 96 stepsize = 5.41e+02
At bottom left: c1, c2 = 6.659e+06 2.582e+11
At top right: c1, c2 = 7.301e+06 2.833e+11
At bottom left: c1, c2 = 6.659e+06 2.582e+11
At top right: c1, c2 = 7.301e+06 2.833e+11

t = 2.16e+04 no. steps = 114 stepsize = 6.85e+02
At bottom left: c1, c2 = 2.665e+07 2.993e+11
At top right: c1, c2 = 2.931e+07 3.313e+11
At bottom left: c1, c2 = 2.665e+07 2.993e+11
At top right: c1, c2 = 2.931e+07 3.313e+11

t = 2.88e+04 no. steps = 128 stepsize = 2.01e+02
At bottom left: c1, c2 = 8.702e+06 3.380e+11
At top right: c1, c2 = 9.650e+06 3.751e+11
At bottom left: c1, c2 = 8.702e+06 3.380e+11
At top right: c1, c2 = 9.650e+06 3.751e+11

t = 3.60e+04 no. steps = 156 stepsize = 7.45e+01
At bottom left: c1, c2 = 1.404e+04 3.387e+11
At top right: c1, c2 = 1.561e+04 3.765e+11
At bottom left: c1, c2 = 1.404e+04 3.387e+11
At top right: c1, c2 = 1.561e+04 3.765e+11

t = 4.32e+04 no. steps = 196 stepsize = 1.75e+03
At bottom left: c1, c2 = -4.884e-08 3.382e+11
At top right: c1, c2 = -8.694e-07 3.804e+11
At bottom left: c1, c2 = -4.884e-08 3.382e+11
At top right: c1, c2 = -8.694e-07 3.804e+11

t = 5.04e+04 no. steps = 200 stepsize = 1.26e+03
At bottom left: c1, c2 = -7.230e-09 3.358e+11
At top right: c1, c2 = 3.094e-08 3.864e+11
At bottom left: c1, c2 = -7.230e-09 3.358e+11
At top right: c1, c2 = 3.094e-08 3.864e+11

t = 5.76e+04 no. steps = 205 stepsize = 1.08e+03
At bottom left: c1, c2 = 4.422e-06 3.320e+11
At top right: c1, c2 = -2.623e-05 3.909e+11
At bottom left: c1, c2 = 4.422e-06 3.320e+11
At top right: c1, c2 = -2.623e-05 3.909e+11

t = 6.48e+04 no. steps = 209 stepsize = 2.05e+03
At bottom left: c1, c2 = 1.105e-08 3.313e+11
At top right: c1, c2 = 7.165e-08 3.963e+11
At bottom left: c1, c2 = 1.105e-08 3.313e+11
At top right: c1, c2 = 7.165e-08 3.963e+11

t = 7.20e+04 no. steps = 213 stepsize = 2.13e+03
At bottom left: c1, c2 = -4.810e-06 3.330e+11
At top right: c1, c2 = -1.198e-04 4.039e+11
At bottom left: c1, c2 = -4.810e-06 3.330e+11
At top right: c1, c2 = -1.198e-04 4.039e+11

t = 7.92e+04 no. steps = 216 stepsize = 2.32e+03
At bottom left: c1, c2 = 7.856e-08 3.334e+11
At top right: c1, c2 = 6.407e-07 4.120e+11
At bottom left: c1, c2 = 7.856e-08 3.334e+11
At top right: c1, c2 = 6.407e-07 4.120e+11

t = 8.64e+04 no. steps = 219 stepsize = 2.47e+03
At bottom left: c1, c2 = 1.878e-08 3.352e+11
At top right: c1, c2 = 2.566e-08 4.163e+11
At bottom left: c1, c2 = 1.878e-08 3.352e+11
At top right: c1, c2 = 2.566e-08 4.163e+11


Final Statistics:
Final Statistics:

lenrw = 3518 leniw = 267
lenrw = 3518 leniw = 261
lenrwls = 2455 leniwls = 126
nst = 219 nfe = 0
nfi = 3215 nfels = 6952
nni = 2012 nli = 6952
nsetups = 72 netf = 21
npe = 6 nps = 8886
ncfn = 2 ncfl = 621

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