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SUNDIALS Changelog

Changes to SUNDIALS in release 6.1.1-dev

Fixed exported SUNDIALSConfig.cmake.

Fixed Fortran interface to MRIStepInnerStepper and ``MRIStepCoupling` structures and functions.

Added new Fortran example program, examples/arkode/F2003_serial/ark_kpr_mri_f2003.f90 demonstrating MRI capabilities.

Changes to SUNDIALS in release 6.1.0

Added new reduction implementations for the CUDA and HIP NVECTORs that use shared memory (local data storage) instead of atomics. These new implementations are recommended when the target hardware does not provide atomic support for the floating point precision that SUNDIALS is being built with. The HIP vector uses these by default, but the N_VSetKernelExecPolicy_Cuda and N_VSetKernelExecPolicy_Hip functions can be used to choose between different reduction implementations.

SUNDIALS::<lib> targets with no static/shared suffix have been added for use within the build directory (this mirrors the targets exported on installation).

CMAKE_C_STANDARD is now set to 99 by default.

Fixed exported SUNDIALSConfig.cmake when profiling is enabled without Caliper.

Fixed sundials_export.h include in sundials_config.h.

Fixed memory leaks in the SUNLINSOL_SUPERLUMT linear solver.

Changes to SUNDIALS in release 6.0.0

SUNContext

SUNDIALS v6.0.0 introduces a new SUNContext object on which all other SUNDIALS objects depend. As such, the constructors for all SUNDIALS packages, vectors, matrices, linear solvers, nonlinear solvers, and memory helpers have been updated to accept a context as the last input. Users upgrading to SUNDIALS v6.0.0 will need to call SUNContext_Create to create a context object with before calling any other SUNDIALS library function, and then provide this object to other SUNDIALS constructors. The context object has been introduced to allow SUNDIALS to provide new features, such as the profiling/instrumentation also introduced in this release, while maintaining thread-safety. See the documentation section on the SUNContext for more details.

A script upgrade-to-sundials-6-from-5.sh has been provided with the release (obtainable from the GitHub release page) to help ease the transition to SUNDIALS v6.0.0. The script will add a SUNCTX_PLACEHOLDER argument to all of the calls to SUNDIALS constructors that now require a SUNContext object. It can also update deprecated SUNDIALS constants/types to the new names. It can be run like this:

> ./upgrade-to-sundials-6-from-5.sh <files to update>

SUNProfiler

A capability to profile/instrument SUNDIALS library code has been added. This can be enabled with the CMake option SUNDIALS_BUILD_WITH_PROFILING. A built-in profiler will be used by default, but the Caliper library can also be used instead with the CMake option ENABLE_CALIPER. See the documentation section on profiling for more details. WARNING: Profiling will impact performance, and should be enabled judiciously.

SUNMemoryHelper

The SUNMemoryHelper functions Alloc, Dealloc, and Copy have been updated to accept an opaque handle as the last input. At a minimum, existing SUNMemoryHelper implementations will need to update these functions to accept the additional argument. Typically, this handle is the execution stream (e.g., a CUDA/HIP stream or SYCL queue) for the operation. The CUDA, HIP, and SYCL SUNMemoryHelper implementations have been updated accordingly. Additionally, the constructor for the SYCL implementation has been updated to remove the SYCL queue as an input.

NVector

Two new optional vector operations, N_VDotProdMultiLocal and N_VDotProdMultiAllReduce, have been added to support low-synchronization methods for Anderson acceleration.

The CUDA, HIP, and SYCL execution policies have been moved from the sundials namespace to the sundials::cuda, sundials::hip, and sundials::sycl namespaces respectively. Accordingly, the prefixes "Cuda", "Hip", and "Sycl" have been removed from the execution policy classes and methods.

The Sundials namespace used by the Trilinos Tpetra NVector has been replaced with the sundials::trilinos::nvector_tpetra namespace.

The serial, PThreads, PETSc, hypre, Parallel, OpenMP_DEV, and OpenMP vector functions N_VCloneVectorArray_* and N_VDestroyVectorArray_* have been deprecated. The generic N_VCloneVectorArray and N_VDestroyVectorArray functions should be used instead.

The previously deprecated constructor N_VMakeWithManagedAllocator_Cuda and the function N_VSetCudaStream_Cuda have been removed and replaced with N_VNewWithMemHelp_Cuda and N_VSetKerrnelExecPolicy_Cuda respectively.

The previously deprecated macros PVEC_REAL_MPI_TYPE and PVEC_INTEGER_MPI_TYPE have been removed and replaced with MPI_SUNREALTYPE and MPI_SUNINDEXTYPE respectively.

SUNLinearSolver

The following previously deprecated functions have been removed

Removed Replaced with
SUNBandLinearSolver SUNLinSol_Band
SUNDenseLinearSolver SUNLinSol_Dense
SUNKLU SUNLinSol_KLU
SUNKLUReInit SUNLinSol_KLUReInit
SUNKLUSetOrdering SUNLinSol_KLUSetOrdering
SUNLapackBand SUNLinSol_LapackBand
SUNLapackDense SUNLinSol_LapackDense
SUNPCG SUNLinSol_PCG
SUNPCGSetPrecType SUNLinSol_PCGSetPrecType
SUNPCGSetMaxl SUNLinSol_PCGSetMaxl
SUNSPBCGS SUNLinSol_SPBCGS
SUNSPBCGSSetPrecType SUNLinSol_SPBCGSSetPrecType
SUNSPBCGSSetMaxl SUNLinSol_SPBCGSSetMaxl
SUNSPFGMR SUNLinSol_SPFGMR
SUNSPFGMRSetPrecType SUNLinSol_SPFGMRSetPrecType
SUNSPFGMRSetGSType SUNLinSol_SPFGMRSetGSType
SUNSPFGMRSetMaxRestarts SUNLinSol_SPFGMRSetMaxRestarts
SUNSPGMR SUNLinSol_SPGMR
SUNSPGMRSetPrecType SUNLinSol_SPGMRSetPrecType
SUNSPGMRSetGSType SUNLinSol_SPGMRSetGSType
SUNSPGMRSetMaxRestarts SUNLinSol_SPGMRSetMaxRestarts
SUNSPTFQMR SUNLinSol_SPTFQMR
SUNSPTFQMRSetPrecType SUNLinSol_SPTFQMRSetPrecType
SUNSPTFQMRSetMaxl SUNLinSol_SPTFQMRSetMaxl
SUNSuperLUMT SUNLinSol_SuperLUMT
SUNSuperLUMTSetOrdering SUNLinSol_SuperLUMTSetOrdering

Fortran Interfaces

The ARKODE, CVODE, IDA, and KINSOL Fortran 77 interfaces have been removed. See the "SUNDIALS Fortran Interface" section in the user guides and the F2003 example programs for more details using the SUNDIALS Fortran 2003 module interfaces.

ARKODE

The ARKODE MRIStep module has been extended to support implicit-explicit (IMEX) multirate infinitesimal generalized additive Runge-Kutta (MRI-GARK) methods. As such, MRIStepCreate has been updated to include arguments for the slow explicit and slow implicit ODE right-hand side functions. MRIStepCreate has also been updated to require attaching an MRIStepInnerStepper for evolving the fast time scale. MRIStepReInit has been similarly updated to take explicit and implicit right-hand side functions as input. Codes using explicit or implicit MRI methods will need to update MRIStepCreate and MRIStepReInit calls to pass NULL for either the explicit or implicit right-hand side function as appropriate. If ARKStep is used as the fast time scale integrator, codes will need to call ARKStepCreateMRIStepInnerStepper to wrap the ARKStep memory as an MRIStepInnerStepper object. Additionally, MRIStepGetNumRhsEvals has been updated to return the number of slow implicit and explicit function evaluations. The coupling table structure MRIStepCouplingMem and the functions MRIStepCoupling_Alloc and MRIStepCoupling_Create have also been updated to support IMEX-MRI-GARK methods.

The deprecated functions MRIStepGetCurrentButcherTables and MRIStepWriteButcher and the utility functions MRIStepSetTable and MRIStepSetTableNum have been removed. Users wishing to create an MRI-GARK method from a Butcher table should use MRIStepCoupling_MIStoMRI to create the corresponding MRI coupling table and attach it with MRIStepSetCoupling.

The implementation of solve-decoupled implicit MRI-GARK methods has been updated to remove extraneous slow implicit function calls and reduce the memory requirements.

Deprecated ARKODE nonlinear solver predictors: specification of the ARKStep "bootstrap" or "minimum correction" predictors (options 4 and 5 from ARKStepSetPredictorMethod), or MRIStep "bootstrap" predictor (option 4 from MRIStepSetPredictorMethod), will output a deprecation warning message. These options will be removed in a future release.

The previously deprecated functions ARKStepSetMaxStepsBetweenLSet and ARKStepSetMaxStepsBetweenJac have been removed and replaced with ARKStepSetLSetupFrequency and ARKStepSetMaxStepsBetweenJac respectively.

CVODE

The previously deprecated function CVodeSetMaxStepsBetweenJac has been removed and replaced with CVodeSetJacEvalFrequency.

CVODES

Added a new function CVodeGetLinSolveStats to get the CVODES linear solver statistics as a group.

Added a new function, CVodeSetMonitorFn, that takes a user-function to be called by CVODES after every nst successfully completed time-steps. This is intended to provide a way of monitoring the CVODES statistics throughout the simulation.

The previously deprecated function CVodeSetMaxStepsBetweenJac has been removed and replaced with CVodeSetJacEvalFrequency.

KINSOL

New orthogonalization methods were added for use within Anderson acceleration in KINSOL. See the "Anderson Acceleration QR Factorization" subsection within the mathematical considerations chapter of the user guide and the KINSetOrthAA function documentation for more details.

Deprecations

In addition to the deprecations noted elsewhere, many constants, types, and functions have been renamed so that they are properly namespaced. The old names have been deprecated and will be removed in SUNDIALS v7.0.0.

The following constants, macros, and typedefs are now deprecated:

Deprecated Name New Name
realtype sunrealtype
booleantype sunbooleantype
RCONST SUN_RCONST
BIG_REAL SUN_BIG_REAL
SMALL_REAL SUN_SMALL_REAL
UNIT_ROUNDOFF SUN_UNIT_ROUNDOFF
PREC_NONE SUN_PREC_NONE
PREC_LEFT SUN_PREC_LEFT
PREC_RIGHT SUN_PREC_RIGHT
PREC_BOTH SUN_PREC_BOTH
MODIFIED_GS SUN_MODIFIED_GS
CLASSICAL_GS SUN_CLASSICAL_GS
ATimesFn SUNATimesFn
PSetupFn SUNPSetupFn
PSolveFn SUNPSolveFn
DlsMat SUNDlsMat
DENSE_COL SUNDLS_DENSE_COL
DENSE_ELEM SUNDLS_DENSE_ELEM
BAND_COL SUNDLS_BAND_COL
BAND_COL_ELEM SUNDLS_BAND_COL_ELEM
BAND_ELEM SUNDLS_BAND_ELEM
SDIRK_2_1_2 ARKODE_SDIRK_2_1_2
BILLINGTON_3_3_2 ARKODE_BILLINGTON_3_3_2
TRBDF2_3_3_2 ARKODE_TRBDF2_3_3_2
KVAERNO_4_2_3 ARKODE_KVAERNO_4_2_3
ARK324L2SA_DIRK_4_2_3 ARKODE_ARK324L2SA_DIRK_4_2_3
CASH_5_2_4 ARKODE_CASH_5_2_4
CASH_5_3_4 ARKODE_CASH_5_3_4
SDIRK_5_3_4 ARKODE_SDIRK_5_3_4
KVAERNO_5_3_4 ARKODE_KVAERNO_5_3_4
ARK436L2SA_DIRK_6_3_4 ARKODE_ARK436L2SA_DIRK_6_3_4
KVAERNO_7_4_5 ARKODE_KVAERNO_7_4_5
ARK548L2SA_DIRK_8_4_5 ARKODE_ARK548L2SA_DIRK_8_4_5
ARK437L2SA_DIRK_7_3_4 ARKODE_ARK437L2SA_DIRK_7_3_4
ARK548L2SAb_DIRK_8_4_5 ARKODE_ARK548L2SAb_DIRK_8_4_5
MIN_DIRK_NUM ARKODE_MIN_DIRK_NUM
MAX_DIRK_NUM ARKODE_MAX_DIRK_NUM
MIS_KW3 ARKODE_MIS_KW3
MRI_GARK_ERK33a ARKODE_MRI_GARK_ERK33a
MRI_GARK_ERK45a ARKODE_MRI_GARK_ERK45a
MRI_GARK_IRK21a ARKODE_MRI_GARK_IRK21a
MRI_GARK_ESDIRK34a ARKODE_MRI_GARK_ESDIRK34a
MRI_GARK_ESDIRK46a ARKODE_MRI_GARK_ESDIRK46a
IMEX_MRI_GARK3a ARKODE_IMEX_MRI_GARK3a
IMEX_MRI_GARK3b ARKODE_IMEX_MRI_GARK3b
IMEX_MRI_GARK4 ARKODE_IMEX_MRI_GARK4
MIN_MRI_NUM ARKODE_MIN_MRI_NUM
MAX_MRI_NUM ARKODE_MAX_MRI_NUM
DEFAULT_MRI_TABLE_3 MRISTEP_DEFAULT_TABLE_3
DEFAULT_EXPL_MRI_TABLE_3 MRISTEP_DEFAULT_EXPL_TABLE_3
DEFAULT_EXPL_MRI_TABLE_4 MRISTEP_DEFAULT_EXPL_TABLE_4
DEFAULT_IMPL_SD_TABLE_2 MRISTEP_DEFAULT_IMPL_SD_TABLE_2
DEFAULT_IMPL_SD_TABLE_3 MRISTEP_DEFAULT_IMPL_SD_TABLE_3
DEFAULT_IMPL_SD_TABLE_4 MRISTEP_DEFAULT_IMPL_SD_TABLE_4
DEFAULT_IMEX_SD_TABLE_3 MRISTEP_DEFAULT_IMEX_SD_TABLE_3
DEFAULT_IMEX_SD_TABLE_4 MRISTEP_DEFAULT_IMEX_SD_TABLE_4
HEUN_EULER_2_1_2 ARKODE_HEUN_EULER_2_1_2
BOGACKI_SHAMPINE_4_2_3 ARKODE_BOGACKI_SHAMPINE_4_2_3
ARK324L2SA_ERK_4_2_3 ARKODE_ARK324L2SA_ERK_4_2_3
ZONNEVELD_5_3_4 ARKODE_ZONNEVELD_5_3_4
ARK436L2SA_ERK_6_3_4 ARKODE_ARK436L2SA_ERK_6_3_4
SAYFY_ABURUB_6_3_4 ARKODE_SAYFY_ABURUB_6_3_4
CASH_KARP_6_4_5 ARKODE_CASH_KARP_6_4_5
FEHLBERG_6_4_5 ARKODE_FEHLBERG_6_4_5
DORMAND_PRINCE_7_4_5 ARKODE_DORMAND_PRINCE_7_4_5
ARK548L2SA_ERK_8_4_5 ARKODE_ARK548L2SA_ERK_8_4_5
VERNER_8_5_6 ARKODE_VERNER_8_5_6
FEHLBERG_13_7_8 ARKODE_FEHLBERG_13_7_8
KNOTH_WOLKE_3_3 ARKODE_KNOTH_WOLKE_3_3
ARK437L2SA_ERK_7_3_4 ARKODE_ARK437L2SA_ERK_7_3_4
ARK548L2SAb_ERK_8_4_5 ARKODE_ARK548L2SAb_ERK_8_4_5
MIN_ERK_NUM ARKODE_MIN_ERK_NUM
MAX_ERK_NUM ARKODE_MAX_ERK_NUM
DEFAULT_ERK_2 ARKSTEP_DEFAULT_ERK_2
DEFAULT_ERK_3 ARKSTEP_DEFAULT_ERK_3
DEFAULT_ERK_4 ARKSTEP_DEFAULT_ERK_4
DEFAULT_ERK_5 ARKSTEP_DEFAULT_ERK_5
DEFAULT_ERK_6 ARKSTEP_DEFAULT_ERK_6
DEFAULT_ERK_8 ARKSTEP_DEFAULT_ERK_8
DEFAULT_DIRK_2 ARKSTEP_DEFAULT_DIRK_2
DEFAULT_DIRK_3 ARKSTEP_DEFAULT_DIRK_3
DEFAULT_DIRK_4 ARKSTEP_DEFAULT_DIRK_4
DEFAULT_DIRK_5 ARKSTEP_DEFAULT_DIRK_5
DEFAULT_ARK_ETABLE_3 ARKSTEP_DEFAULT_ARK_ETABLE_3
DEFAULT_ARK_ETABLE_4 ARKSTEP_DEFAULT_ARK_ETABLE_4
DEFAULT_ARK_ETABLE_5 ARKSTEP_DEFAULT_ARK_ETABLE_4
DEFAULT_ARK_ITABLE_3 ARKSTEP_DEFAULT_ARK_ITABLE_3
DEFAULT_ARK_ITABLE_4 ARKSTEP_DEFAULT_ARK_ITABLE_4
DEFAULT_ARK_ITABLE_5 ARKSTEP_DEFAULT_ARK_ITABLE_5
DEFAULT_ERK_2 ERKSTEP_DEFAULT_2
DEFAULT_ERK_3 ERKSTEP_DEFAULT_3
DEFAULT_ERK_4 ERKSTEP_DEFAULT_4
DEFAULT_ERK_5 ERKSTEP_DEFAULT_5
DEFAULT_ERK_6 ERKSTEP_DEFAULT_6
DEFAULT_ERK_8 ERKSTEP_DEFAULT_8

In addition, the following functions are now deprecated (compile-time warnings will be thrown if supported by the compiler):

Deprecated Name New Name
CVSpilsSetLinearSolver CVodeSetLinearSolver
CVSpilsSetEpsLin CVodeSetEpsLin
CVSpilsSetPreconditioner CVodeSetPreconditioner
CVSpilsSetJacTimes CVodeSetJacTimes
CVSpilsGetWorkSpace CVodeGetLinWorkSpace
CVSpilsGetNumPrecEvals CVodeGetNumPrecEvals
CVSpilsGetNumPrecSolves CVodeGetNumPrecSolves
CVSpilsGetNumLinIters CVodeGetNumLinIters
CVSpilsGetNumConvFails CVodeGetNumConvFails
CVSpilsGetNumJTSetupEvals CVodeGetNumJTSetupEvals
CVSpilsGetNumJtimesEvals CVodeGetNumJtimesEvals
CVSpilsGetNumRhsEvals CVodeGetNumLinRhsEvals
CVSpilsGetLastFlag CVodeGetLastLinFlag
CVSpilsGetReturnFlagName CVodeGetLinReturnFlagName
CVSpilsSetLinearSolverB CVodeSetLinearSolverB
CVSpilsSetEpsLinB CVodeSetEpsLinB
CVSpilsSetPreconditionerB CVodeSetPreconditionerB
CVSpilsSetPreconditionerBS CVodeSetPreconditionerBS
CVSpilsSetJacTimesB CVodeSetJacTimesB
CVSpilsSetJacTimesBS CVodeSetJacTimesBS
CVDlsSetLinearSolver CVodeSetLinearSolver
CVDlsSetJacFn CVodeSetJacFn
CVDlsGetWorkSpace CVodeGetLinWorkSpace
CVDlsGetNumJacEvals CVodeGetNumJacEvals
CVDlsGetNumRhsEvals CVodeGetNumLinRhsEvals
CVDlsGetLastFlag CVodeGetLastLinFlag
CVDlsGetReturnFlagName CVodeGetLinReturnFlagName
CVDlsSetLinearSolverB CVodeSetLinearSolverB
CVDlsSetJacFnB CVodeSetJacFnB
CVDlsSetJacFnBS CVodeSetJacFnBS
CVDlsSetLinearSolver CVodeSetLinearSolver
CVDlsSetJacFn CVodeSetJacFn
CVDlsGetWorkSpace CVodeGetLinWorkSpace
CVDlsGetNumJacEvals CVodeGetNumJacEvals
CVDlsGetNumRhsEvals CVodeGetNumLinRhsEvals
CVDlsGetLastFlag CVodeGetLastLinFlag
CVDlsGetReturnFlagName CVodeGetLinReturnFlagName
KINDlsSetLinearSolver KINSetLinearSolver
KINDlsSetJacFn KINSetJacFn
KINDlsGetWorkSpace KINGetLinWorkSpace
KINDlsGetNumJacEvals KINGetNumJacEvals
KINDlsGetNumFuncEvals KINGetNumLinFuncEvals
KINDlsGetLastFlag KINGetLastLinFlag
KINDlsGetReturnFlagName KINGetLinReturnFlagName
KINSpilsSetLinearSolver KINSetLinearSolver
KINSpilsSetPreconditioner KINSetPreconditioner
KINSpilsSetJacTimesVecFn KINSetJacTimesVecFn
KINSpilsGetWorkSpace KINGetLinWorkSpace
KINSpilsGetNumPrecEvals KINGetNumPrecEvals
KINSpilsGetNumPrecSolves KINGetNumPrecSolves
KINSpilsGetNumLinIters KINGetNumLinIters
KINSpilsGetNumConvFails KINGetNumLinConvFails
KINSpilsGetNumJtimesEvals KINGetNumJtimesEvals
KINSpilsGetNumFuncEvals KINGetNumLinFuncEvals
KINSpilsGetLastFlag KINGetLastLinFlag
KINSpilsGetReturnFlagName KINGetLinReturnFlagName
IDASpilsSetLinearSolver IDASetLinearSolver
IDASpilsSetPreconditioner IDASetPreconditioner
IDASpilsSetJacTimes IDASetJacTimes
IDASpilsSetEpsLin IDASetEpsLin
IDASpilsSetIncrementFactor IDASetIncrementFactor
IDASpilsGetWorkSpace IDAGetLinWorkSpace
IDASpilsGetNumPrecEvals IDAGetNumPrecEvals
IDASpilsGetNumPrecSolves IDAGetNumPrecSolves
IDASpilsGetNumLinIters IDAGetNumLinIters
IDASpilsGetNumConvFails IDAGetNumLinConvFails
IDASpilsGetNumJTSetupEvals IDAGetNumJTSetupEvals
IDASpilsGetNumJtimesEvals IDAGetNumJtimesEvals
IDASpilsGetNumResEvals IDAGetNumLinResEvals
IDASpilsGetLastFlag IDAGetLastLinFlag
IDASpilsGetReturnFlagName IDAGetLinReturnFlagName
IDASpilsSetLinearSolverB IDASetLinearSolverB
IDASpilsSetEpsLinB IDASetEpsLinB
IDASpilsSetIncrementFactorB IDASetIncrementFactorB
IDASpilsSetPreconditionerB IDASetPreconditionerB
IDASpilsSetPreconditionerBS IDASetPreconditionerBS
IDASpilsSetJacTimesB IDASetJacTimesB
IDASpilsSetJacTimesBS IDASetJacTimesBS
IDADlsSetLinearSolver IDASetLinearSolver
IDADlsSetJacFn IDASetJacFn
IDADlsGetWorkSpace IDAGetLinWorkSpace
IDADlsGetNumJacEvals IDAGetNumJacEvals
IDADlsGetNumResEvals IDAGetNumLinResEvals
IDADlsGetLastFlag IDAGetLastLinFlag
IDADlsGetReturnFlagName IDAGetLinReturnFlagName
IDADlsSetLinearSolverB IDASetLinearSolverB
IDADlsSetJacFnB IDASetJacFnB
IDADlsSetJacFnBS IDASetJacFnBS
DenseGETRF SUNDlsMat_DenseGETRF
DenseGETRS SUNDlsMat_DenseGETRS
denseGETRF SUNDlsMat_denseGETRF
denseGETRS SUNDlsMat_denseGETRS
DensePOTRF SUNDlsMat_DensePOTRF
DensePOTRS SUNDlsMat_DensePOTRS
densePOTRF SUNDlsMat_densePOTRF
densePOTRS SUNDlsMat_densePOTRS
DenseGEQRF SUNDlsMat_DenseGEQRF
DenseORMQR SUNDlsMat_DenseORMQR
denseGEQRF SUNDlsMat_denseGEQRF
denseORMQR SUNDlsMat_denseORMQR
DenseCopy SUNDlsMat_DenseCopy
denseCopy SUNDlsMat_denseCopy
DenseScale SUNDlsMat_DenseScale
denseScale SUNDlsMat_denseScale
denseAddIdentity SUNDlsMat_denseAddIdentity
DenseMatvec SUNDlsMat_DenseMatvec
denseMatvec SUNDlsMat_denseMatvec
BandGBTRF SUNDlsMat_BandGBTRF
bandGBTRF SUNDlsMat_bandGBTRF
BandGBTRS SUNDlsMat_BandGBTRS
bandGBTRS SUNDlsMat_bandGBTRS
BandCopy SUNDlsMat_BandCopy
bandCopy SUNDlsMat_bandCopy
BandScale SUNDlsMat_BandScale
bandScale SUNDlsMat_bandScale
bandAddIdentity SUNDlsMat_bandAddIdentity
BandMatvec SUNDlsMat_BandMatvec
bandMatvec SUNDlsMat_bandMatvec
ModifiedGS SUNModifiedGS
ClassicalGS SUNClassicalGS
QRfact SUNQRFact
QRsol SUNQRsol
DlsMat_NewDenseMat SUNDlsMat_NewDenseMat
DlsMat_NewBandMat SUNDlsMat_NewBandMat
DestroyMat SUNDlsMat_DestroyMat
NewIntArray SUNDlsMat_NewIntArray
NewIndexArray SUNDlsMat_NewIndexArray
NewRealArray SUNDlsMat_NewRealArray
DestroyArray SUNDlsMat_DestroyArray
AddIdentity SUNDlsMat_AddIdentity
SetToZero SUNDlsMat_SetToZero
PrintMat SUNDlsMat_PrintMat
newDenseMat SUNDlsMat_newDenseMat
newBandMat SUNDlsMat_newBandMat
destroyMat SUNDlsMat_destroyMat
newIntArray SUNDlsMat_newIntArray
newIndexArray SUNDlsMat_newIndexArray
newRealArray SUNDlsMat_newRealArray
destroyArray SUNDlsMat_destroyArray

In addition, the entire sundials_lapack.h header file is now deprecated for removal in SUNDIALS v7.0.0. Note, this header file is not needed to use the SUNDIALS LAPACK linear solvers.

Changes to SUNDIALS in release 5.8.0

The RAJA NVECTOR implementation has been updated to support the SYCL backend in addition to the CUDA and HIP backend. Users can choose the backend when configuring SUNDIALS by using the SUNDIALS_RAJA_BACKENDS CMake variable. This module remains experimental and is subject to change from version to version.

A new SUNMatrix and SUNLinearSolver implementation were added to interface with the Intel oneAPI Math Kernel Library (oneMKL). Both the matrix and the linear solver support general dense linear systems as well as block diagonal linear systems. This module is experimental and is subject to change from version to version.

Added a new optional function to the SUNLinearSolver API, SUNLinSolSetZeroGuess, to indicate that the next call to SUNlinSolSolve will be made with a zero initial guess. SUNLinearSolver implementations that do not use the SUNLinSolNewEmpty constructor will, at a minimum, need set the setzeroguess function pointer in the linear solver ops structure to NULL. The SUNDIALS iterative linear solver implementations have been updated to leverage this new set function to remove one dot product per solve.

The time integrator packages (ARKODE, CVODE(S), and IDA(S)) all now support a new "matrix-embedded" SUNLinearSolver type. This type supports user-supplied SUNLinearSolver implementations that set up and solve the specified linear system at each linear solve call. Any matrix-related data structures are held internally to the linear solver itself, and are not provided by the SUNDIALS package.

Added functions to ARKODE and CVODE(S) for supplying an alternative right-hand side function and to IDA(S) for supplying an alternative residual for use within nonlinear system function evaluations.

Support for user-defined inner (fast) integrators has been to the MRIStep module in ARKODE. See the "MRIStep Custom Inner Steppers" section in the user guide for more information on providing a user-defined integration method.

Added specialized fused HIP kernels to CVODE which may offer better performance on smaller problems when using CVODE with the NVECTOR_HIP module. See the optional input function CVodeSetUseIntegratorFusedKernels for more information. As with other SUNDIALS HIP features, this is feature is experimental and may change from version to version.

New KINSOL options have been added to apply a constant damping factor in the fixed point and Picard iterations (see KINSetDamping), to delay the start of Anderson acceleration with the fixed point and Picard iterations (see KINSetDelayAA), and to return the newest solution with the fixed point iteration (see KINSetReturnNewest).

The installed SUNDIALSConfig.cmake file now supports the COMPONENTS option to find_package. The exported targets no longer have IMPORTED_GLOBAL set.

A bug was fixed in SUNMatCopyOps where the matrix-vector product setup function pointer was not copied.

A bug was fixed in the SPBCGS and SPTFQMR solvers for the case where a non-zero initial guess and a solution scaling vector are provided. This fix only impacts codes using SPBCGS or SPTFQMR as standalone solvers as all SUNDIALS packages utilize a zero initial guess.

A bug was fixed in the ARKODE stepper modules where the stop time may be passed after resetting the integrator.

A bug was fixed in IDASetJacTimesResFn in IDAS where the supplied function was used in the dense finite difference Jacobian computation rather than the finite difference Jacobian-vector product approximation.

A bug was fixed in the KINSOL Picard iteration where the value of KINSetMaxSetupCalls would be ignored.

Changes to SUNDIALS in release 5.7.0

A new NVECTOR implementation based on the SYCL abstraction layer has been added targeting Intel GPUs. At present the only SYCL compiler supported is the DPC++ (Intel oneAPI) compiler. See the SYCL NVECTOR section in the user guide for more details. This module is considered experimental and is subject to major changes even in minor releases.

A new SUNMatrix and SUNLinearSolver implementation were added to interface with the MAGMA linear algebra library. Both the matrix and the linear solver support general dense linear systems as well as block diagonal linear systems, and both are targeted at GPUs (AMD or NVIDIA).

Changes to SUNDIALS in release 5.6.1

Fixed a bug in the SUNDIALS CMake which caused an error if the CMAKE_CXX_STANDARD and SUNDIALS_RAJA_BACKENDS options were not provided.

Fixed some compiler warnings when using the IBM XL compilers.

Changes to SUNDIALS in release 5.6.0

A new NVECTOR implementation based on the AMD ROCm HIP platform has been added. This vector can target NVIDIA or AMD GPUs. See HIP NVECTOR section in the user guide for more details. This module is considered experimental and is subject to change from version to version.

The RAJA NVECTOR implementation has been updated to support the HIP backend in addition to the CUDA backend. Users can choose the backend when configuring SUNDIALS by using the SUNDIALS_RAJA_BACKENDS CMake variable. This module remains experimental and is subject to change from version to version.

A new optional operation, N_VGetDeviceArrayPointer, was added to the N_Vector API. This operation is useful for N_Vectors that utilize dual memory spaces, e.g. the native SUNDIALS CUDA N_Vector.

The SUNMATRIX_CUSPARSE and SUNLINEARSOLVER_CUSOLVERSP_BATCHQR implementations no longer require the SUNDIALS CUDA N_Vector. Instead, they require that the vector utilized provides the N_VGetDeviceArrayPointer operation, and that the pointer returned by N_VGetDeviceArrayPointer is a valid CUDA device pointer.

Changes to SUNDIALS in release 5.5.0

Refactored the SUNDIALS build system. CMake 3.12.0 or newer is now required. Users will likely see deprecation warnings, but otherwise the changes should be fully backwards compatible for almost all users. SUNDIALS now exports CMake targets and installs a SUNDIALSConfig.cmake file.

Added support for SuperLU DIST 6.3.0 or newer.

Changes to SUNDIALS in release 5.4.0

Added full support for time-dependent mass matrices in ARKStep, and expanded existing non-identity mass matrix infrastructure to support use of the fixed point nonlinear solver. Fixed bug for ERK method integration with static mass matrices.

An interface between ARKStep and the XBraid multigrid reduction in time (MGRIT) library has been added to enable parallel-in-time integration. See the ARKStep documentation and examples for more details. This interface required the addition of three new N_Vector operations to exchange vector data between computational nodes, see N_VBufSize, N_VBufPack, and N_VBufUnpack. These N_Vector operations are only used within the XBraid interface and need not be implemented for any other context.

Updated the MRIStep time-stepping module in ARKODE to support higher-order MRI-GARK methods [Sandu, SIAM J. Numer. Anal., 57, 2019], including methods that involve solve-decoupled, diagonally-implicit treatment of the slow time scale.

A new API, SUNMemoryHelper, was added to support GPU users who have complex memory management needs such as using memory pools. This is paired with new constructors for the NVECTOR_CUDA and NVECTOR_RAJA modules that accept a SUNMemoryHelper object. Refer to "The SUNMemoryHelper API", "NVECTOR CUDA" and "NVECTOR RAJA" sections in the documentation for more information.

The NVECTOR_RAJA module has been updated to mirror the NVECTOR_CUDA module. Notably, the update adds managed memory support to the NVECTOR_RAJA module. Users of the module will need to update any calls to the N_VMake_Raja function because that signature was changed. This module remains experimental and is subject to change from version to version.

Added new SetLSNormFactor functions to CVODE(S), ARKODE, and IDA(S) to to specify the factor for converting between integrator tolerances (WRMS norm) and linear solver tolerances (L2 norm) i.e., tol_L2 = nrmfac * tol_WRMS.

Added new reset functions ARKStepReset, ERKStepReset, and MRIStepReset to reset the stepper time and state vector to user-provided values for continuing the integration from that point while retaining the integration history. These function complement the reinitialization functions ARKStepReInit, ERKStepReInit, and MRIStepReInit which reinitialize the stepper so that the problem integration should resume as if started from scratch.

Added new functions for advanced users providing a custom SUNNonlinSolSysFn.

The expected behavior of SUNNonlinSolGetNumIters and SUNNonlinSolGetNumConvFails in the SUNNonlinearSolver API have been updated to specify that they should return the number of nonlinear solver iterations and convergence failures in the most recent solve respectively rather than the cumulative number of iterations and failures across all solves respectively. The API documentation and SUNDIALS provided SUNNonlinearSolver implementations and have been updated accordingly. As before, the cumulative number of nonlinear iterations and failures may be retrieved by calling the integrator provided get functions.

This change may cause a runtime error in existing user code. In IDAS and CVODES, the functions for forward integration with checkpointing (IDASolveF, CVodeF) are now subject to a restriction on the number of time steps allowed to reach the output time. This is the same restriction applied to the IDASolve and CVode functions. The default maximum number of steps is 500, but this may be changed using the <IDA|CVode>SetMaxNumSteps function. This change fixes a bug that could cause an infinite loop in the IDASolveF and CVodeF and functions.

A minor inconsistency in CVODE(S) and a bug ARKODE when checking the Jacobian evaluation frequency has been fixed. As a result codes using using a non-default Jacobian update frequency through a call to CVodeSetMaxStepsBetweenJac or ARKStepSetMaxStepsBetweenJac will need to increase the provided value by 1 to achieve the same behavior as before. For greater clarity the functions CVodeSetMaxStepsBetweenJac, ARKStepSetMaxStepsBetweenJac, and ARKStepSetMaxStepsBetweenLSet have been deprecated and replaced with CVodeSetJacEvalFrequency, ARKStepSetJacEvalFrequency, and ARKStepSetLSetupFrequency respectively. Additionally, the function CVodeSetLSetupFrequency has been added to CVODE(S) to set the frequency of calls to the linear solver setup function.

The NVECTOR_TRILINOS module has been updated to work with Trilinos 12.18+. This update changes the local ordinal type to always be an int.

Added support for CUDA v11.

Changes to SUNDIALS in release 5.3.0

Fixed a bug in ARKODE where the prototypes for ERKStepSetMinReduction and ARKStepSetMinReduction were not included in arkode_erkstep.h and arkode_arkstep.h respectively.

Fixed a bug in ARKODE where inequality constraint checking would need to be disabled and then re-enabled to update the inequality constraint values after resizing a problem. Resizing a problem will now disable constraints and a call to ARKStepSetConstraints or ERKStepSetConstraints is required to re-enable constraint checking for the new problem size.

Fixed a bug in the iterative linear solver modules where an error is not returned if the Atimes function is NULL or, if preconditioning is enabled, the PSolve function is NULL.

Added specialized fused CUDA kernels to CVODE which may offer better performance on smaller problems when using CVODE with the NVECTOR_CUDA module. See the optional input function CVodeSetUseIntegratorFusedKernels for more information. As with other SUNDIALS CUDA features, this is feature is experimental and may change from version to version.

Added the ability to control the CUDA kernel launch parameters for the NVECTOR_CUDA and SUNMATRIX_CUSPARSE modules. These modules remain experimental and are subject to change from version to version. In addition, the NVECTOR_CUDA kernels were rewritten to be more flexible. Most users should see equivalent performance or some improvement, but a select few may observe minor performance degradation with the default settings. Users are encouraged to contact the SUNDIALS team about any performance changes that they notice.

Added new capabilities for monitoring the solve phase in the SUNNONLINSOL_NEWTON and SUNNONLINSOL_FIXEDPOINT modules, and the SUNDIALS iterative linear solver modules. SUNDIALS must be built with the CMake option SUNDIALS_BUILD_WITH_MONITORING to use these capabilities.

Added a new function, CVodeSetMonitorFn, that takes a user-function to be called by CVODE after every nst successfully completed time-steps. This is intended to provide a way of monitoring the CVODE statistics throughout the simulation.

Added a new function CVodeGetLinSolveStats to get the CVODE linear solver statistics as a group.

Added optional set functions to provide an alternative ODE right-hand side function (ARKODE and CVODE(S)), DAE residual function (IDA(S)), or nonlinear system function (KINSOL) for use when computing Jacobian-vector products with the internal difference quotient approximation.

Added support to CVODE for integrating IVPs with constraints using BDF methods and projecting the solution onto the constraint manifold with a user defined projection function. This implementation is accompanied by additions to the CVODE user documentation and examples.

Changes to SUNDIALS in release 5.2.0

Fixed a build system bug related to the Fortran 2003 interfaces when using the IBM XL compiler. When building the Fortran 2003 interfaces with an XL compiler it is recommended to set CMAKE_Fortran_COMPILER to f2003, xlf2003, or xlf2003_r.

Fixed a bug in how ARKODE interfaces with a user-supplied, iterative, unscaled linear solver. In this case, ARKODE adjusts the linear solver tolerance in an attempt to account for the lack of support for left/right scaling matrices. Previously, ARKODE computed this scaling factor using the error weight vector, ewt; this fix changes that to the residual weight vector, rwt, that can differ from ewt when solving problems with non-identity mass matrix.

Fixed a linkage bug affecting Windows users that stemmed from dllimport/dllexport attribute missing on some SUNDIALS API functions.

Fixed a memory leak in CVODES and IDAS from not deallocating the atolSmin0 and atolQSmin0 arrays.

Fixed a bug where a non-default value for the maximum allowed growth factor after the first step would be ignored.

Functions were added to each of the time integration packages to enable or disable the scaling applied to linear system solutions with matrix-based linear solvers to account for lagged matrix information.

Added two new functions, ARKStepSetMinReduction and ERKStepSetMinReduction to change the minimum allowed step size reduction factor after an error test failure.

Added a new SUNMatrix implementation, SUNMATRIX_CUSPARSE, that interfaces to the sparse matrix implementation from the NVIDIA cuSPARSE library. In addition, the SUNLINSOL_CUSOLVER_BATCHQR linear solver has been updated to use this matrix, therefore, users of this module will need to update their code. These modules are still considered to be experimental, thus they are subject to breaking changes even in minor releases.

Added a new "stiff" interpolation module to ARKODE, based on Lagrange polynomial interpolation, that is accessible to each of the ARKStep, ERKStep and MRIStep time-stepping modules. This module is designed to provide increased interpolation accuracy when integrating stiff problems, as opposed to the ARKODE standard Hermite interpolation module that can suffer when the IVP right-hand side has large Lipschitz constant. While the Hermite module remains the default, the new Lagrange module may be enabled using one of the routines ARKStepSetInterpolantType, ERKStepSetInterpolantType, or MRIStepSetInterpolantType. The serial example problem ark_brusselator.c has been converted to use this Lagrange interpolation module. Created accompanying routines ARKStepSetInterpolantDegree, ARKStepSetInterpolantDegree and ARKStepSetInterpolantDegree to provide user control over these interpolating polynomials. While the routines ARKStepSetDenseOrder, ARKStepSetDenseOrder and ARKStepSetDenseOrder still exist, these have been deprecated and will be removed in a future release.

Changes to SUNDIALS in release 5.1.0

Added support for a user-supplied function to update the prediction for each implicit stage solution in ARKStep. If supplied, this routine will be called after any existing ARKStep predictor algorithm completes, so that the predictor may be modified by the user as desired. The new user-supplied routine has type ARKStepStagePredictFn, and may be set by calling ARKStepSetStagePredictFn.

The MRIStep module has been updated to support attaching different user data pointers to the inner and outer integrators. If applicable, user codes will need to add a call to ARKStepSetUserData to attach their user data pointer to the inner integrator memory as MRIStepSetUserData will not set the pointer for both the inner and outer integrators. The MRIStep examples have been updated to reflect this change.

Added support for damping when using Anderson acceleration in KINSOL. See the mathematical considerations section of the user guide and the description of the KINSetDampingAA function for more details.

Added support for damping to the SUNNonlinearSolver_FixedPoint module when using Anderson acceleration. See the SUNNonlinearSolver_FixedPoint section in the user guides and the description of the SUNNonlinSolSetDamping_FixedPoint function for more details.

Fixed a build system bug related to finding LAPACK/BLAS.

Fixed a build system bug related to checking if the KLU library works.

Fixed a build system bug related to finding PETSc when using the CMake variables PETSC_INCLUDES and PETSC_LIBRARIES instead of PETSC_DIR.

Added a new build system option, CUDA_ARCH, to specify the CUDA architecture to target.

Fixed a bug in the Fortran 2003 interfaces to the ARKODE Butcher table routines and structure. This includes changing the ARKodeButcherTable type to be a type(c_ptr) in Fortran.

Added two utility functions, SUNDIALSFileOpen and SUNDIALSFileClose for creating/destroying file pointers. These are useful when using the Fortran 2003 interfaces.

Changes to SUNDIALS in release 5.0.0

Build System

Increased the minimum required CMake version to 3.5 for most SUNDIALS configurations, and 3.10 when CUDA or OpenMP with device offloading are enabled.

The CMake option BLAS_ENABLE and the variable BLAS_LIBRARIES have been removed to simplify builds as SUNDIALS packages do not use BLAS directly. For third party libraries that require linking to BLAS, the path to the BLAS library should be included in the _LIBRARIES variable for the third party library e.g., SUPERLUDIST_LIBRARIES when enabling SuperLU_DIST.

Fixed a bug in the build system that prevented the PThreads NVECTOR module from being built.

NVector

Two new functions were added to aid in creating custom NVECTOR objects. The constructor N_VNewEmpty allocates an "empty" generic NVECTOR with the object's content pointer and the function pointers in the operations structure initialized to NULL. When used in the constructor for custom objects this function will ease the introduction of any new optional operations to the NVECTOR API by ensuring only required operations need to be set. Additionally, the function N_VCopyOps(w, v) has been added to copy the operation function pointers between vector objects. When used in clone routines for custom vector objects these functions also will ease the introduction of any new optional operations to the NVECTOR API by ensuring all operations are copied when cloning objects.

Two new NVECTOR implementations, NVECTOR_MANYVECTOR and NVECTOR_MPIMANYVECTOR, have been created to support flexible partitioning of solution data among different processing elements (e.g., CPU + GPU) or for multi-physics problems that couple distinct MPI-based simulations together (see the NVECTOR_MANYVECTOR and NVECTOR_MPIMANYVECTOR sections in the user guides for more details). This implementation is accompanied by additions to user documentation and SUNDIALS examples.

An additional NVECTOR implementation, NVECTOR_MPIPLUSX, has been created to support the MPI+X paradigm where X is a type of on-node parallelism (e.g., OpenMP, CUDA). The implementation is accompanied by additions to user documentation and SUNDIALS examples.

One new required vector operation and ten new optional vector operations have been added to the NVECTOR API. The new required operation, N_VGetLength, returns the global length of an N_Vector. The optional operations have been added to support the new NVECTOR_MPIMANYVECTOR implementation. The operation N_VGetCommunicator must be implemented by subvectors that are combined to create an NVECTOR_MPIMANYVECTOR, but is not used outside of this context. The remaining nine operations are optional local reduction operations intended to eliminate unnecessary latency when performing vector reduction operations (norms, etc.) on distributed memory systems. The optional local reduction vector operations are N_VDotProdLocal, N_VMaxNormLocal, N_VMinLocal, N_VL1NormLocal, N_VWSqrSumLocal, N_VWSqrSumMaskLocal, N_VInvTestLocal, N_VConstrMaskLocal, and N_VMinQuotientLocal. If an NVECTOR implementation defines any of the local operations as NULL, then the NVECTOR_MPIMANYVECTOR will call standard NVECTOR operations to complete the computation.

The *_MPICuda and *_MPIRaja functions have been removed from the NVECTOR_CUDA and NVECTOR_RAJA implementations respectively. Accordingly, the nvector_mpicuda.h, nvector_mpiraja.h, libsundials_nvecmpicuda.lib, and libsundials_nvecmpicudaraja.lib files have been removed. Users should use the NVECTOR_MPIPLUSX module in conjunction with the NVECTOR_CUDA or NVECTOR_RAJA modules to replace the functionality. The necessary changes are minimal and should require few code modifications.

Fixed a memory leak in the NVECTOR_PETSC clone function.

Made performance improvements to the CUDA NVECTOR. Users who utilize a non-default stream should no longer see default stream synchronizations after memory transfers.

Added a new constructor to the CUDA NVECTOR that allows a user to provide custom allocate and free functions for the vector data array and internal reduction buffer.

Added new Fortran 2003 interfaces for most NVECTOR modules. See NEVTOR section in the user guides for more details on how to use the interfaces.

Added three new NVECTOR utility functions, FN_VGetVecAtIndexVectorArray, FN_VSetVecAtIndexVectorArray, and FN_VNewVectorArray, for working with N_Vector arrays when using the Fortran 2003 interfaces.

SUNMatrix

Two new functions were added to aid in creating custom SUNMATRIX objects. The constructor SUNMatNewEmpty allocates an "empty" generic SUNMATRIX with the object's content pointer and the function pointers in the operations structure initialized to NULL. When used in the constructor for custom objects this function will ease the introduction of any new optional operations to the SUNMATRIX API by ensuring only required operations need to be set. Additionally, the function SUNMatCopyOps(A, B) has been added to copy the operation function pointers between matrix objects. When used in clone routines for custom matrix objects these functions also will ease the introduction of any new optional operations to the SUNMATRIX API by ensuring all operations are copied when cloning objects.

A new operation, SUNMatMatvecSetup, was added to the SUNMatrix API. Users who have implemented custom SUNMatrix modules will need to at least update their code to set the corresponding ops structure member, matvecsetup, to NULL.

The generic SUNMatrix API now defines error codes to be returned by SUNMatrix operations. Operations which return an integer flag indiciating success/failure may return different values than previously.

A new SUNMatrix (and SUNLinearSolver) implementation was added to facilitate the use of the SuperLU_DIST library with SUNDIALS.

Added new Fortran 2003 interfaces for most SUNMATRIX modules. See SUNMATRIX section in the user guides for more details on how to use the interfaces.

SUNLinearSolver

A new function was added to aid in creating custom SUNLINEARSOLVER objects. The constructor SUNLinSolNewEmpty allocates an "empty" generic SUNLINEARSOLVER with the object's content pointer and the function pointers in the operations structure initialized to NULL. When used in the constructor for custom objects this function will ease the introduction of any new optional operations to the SUNLINEARSOLVER API by ensuring only required operations need to be set.

The return type of the SUNLinearSolver API function SUNLinSolLastFlag has changed from long int to sunindextype to be consistent with the type used to store row indices in dense and banded linear solver modules.

Added a new optional operation to the SUNLINEARSOLVER API, SUNLinSolGetID, that returns a SUNLinearSolver_ID for identifying the linear solver module.

The SUNLinearSolver API has been updated to make the initialize and setup functions optional.

A new SUNLinearSolver (and SUNMatrix) implementation was added to facilitate the use of the SuperLU_DIST library with SUNDIALS.

Added a new SUNLinearSolver implementation, SUNLinearSolver_cuSolverSp_batchQR, which leverages the NVIDIA cuSOLVER sparse batched QR method for efficiently solving block diagonal linear systems on NVIDIA GPUs.

Added three new accessor functions to the SUNLinSol_KLU module, SUNLinSol_KLUGetSymbolic, SUNLinSol_KLUGetNumeric, and SUNLinSol_KLUGetCommon, to provide user access to the underlying KLU solver structures.

Added new Fortran 2003 interfaces for most SUNLINEARSOLVER modules. See SUNLINEARSOLVER section in the user guides for more details on how to use the interfaces.

SUNNonlinearSolver

A new function was added to aid in creating custom SUNNONLINEARSOLVER objects. The constructor SUNNonlinSolNewEmpty allocates an "empty" generic SUNNONLINEARSOLVER with the object's content pointer and the function pointers in the operations structure initialized to NULL. When used in the constructor for custom objects this function will ease the introduction of any new optional operations to the SUNNONLINEARSOLVER API by ensuring only required operations need to be set.

To facilitate the use of user supplied nonlinear solver convergence test functions the SUNNonlinSolSetConvTestFn function in the SUNNonlinearSolver API has been updated to take a void* data pointer as input. The supplied data pointer will be passed to the nonlinear solver convergence test function on each call.

The inputs values passed to the first two inputs of the SUNNonlinSolSolve function in the SUNNONLINEARSOLVER have been changed to be the predicted state and the initial guess for the correction to that state. Additionally, the definitions of SUNNonlinSolLSetupFn and SUNNonlinSolLSolveFn in the SUNNonlinearSolver API have been updated to remove unused input parameters. For more information on the nonlinear system formulation and the API functions see the SUNNONLINEARSOLVER chapter in the user guides.

Added a new SUNNonlinearSolver implementation, SUNNonlinsol_PetscSNES, which interfaces to the PETSc SNES nonlinear solver API.

Added new Fortran 2003 interfaces for most SUNNONLINEARSOLVER modules. See SUNNONLINEARSOLVER section in the user guides for more details on how to use the interfaces.

CVODE and CVODES

Fixed a bug in the CVODE and CVODES constraint handling where the step size could be set below the minimum step size.

Fixed a bug in the CVODE and CVODES nonlinear solver interfaces where the norm of the accumulated correction was not updated when using a non-default convergence test function.

Fixed a bug in the CVODES cvRescale function where the loops to compute the array of scalars for the fused vector scale operation stopped one iteration early.

Fixed a bug in CVODES where CVodeF would return the wrong flag under certain cirumstances.

Fixed a bug in CVODES where CVodeF would not return a root in NORMAL_STEP mode if the root occurred after the desired output time.

Fixed a memeory leak in FCVODE when not using the default nonlinear solver.

Removed extraneous calls to N_VMin for simulations where the scalar valued absolute tolerance, or all entries of the vector-valued absolute tolerance array, are strictly positive. In this scenario CVODE and CVODES will remove at least one global reduction per time step.

The CVLS interface has been updated to only zero the Jacobian matrix before calling a user-supplied Jacobian evaluation function when the attached linear solver has type SUNLINEARSOLVER_DIRECT.

A new linear solver interface function, CVLsLinSysFn, was added as an alternative method for evaluating the linear systems I - gamma J.

Added functions to get the current state and gamma value to CVODE and CVODES. These functions may be useful to users who chose to provide their own nonlinear solver implementation.

Added New Fortran 2003 interfaces to CVODE and CVODES were added. These new interfaces were generated with SWIG-Fortran and provide a user an idiomatic Fortran 2003 interface to most of the SUNDIALS C API. The existing CVODE F2003 interface, and all module implementations with existing Fortran 2003 interfaces were updated accordingly. See the section "Using CVODE for Fortran Applications" and "Using CVODES for Fortran Applications" in the appropriate user guide for more details on how to use the interfaces.

ARKODE

The MRIStep module has been updated to support explicit, implicit, or IMEX methods as the fast integrator using the ARKStep module. As a result some function signatures have been changed including MRIStepCreate which now takes an ARKStep memory structure for the fast integration as an input.

Fixed a bug in the ARKStep time-stepping module in ARKODE that would result in an infinite loop if the nonlinear solver failed to converge more than the maximum allowed times during a single step.

Fixed a bug in ARKODE that would result in a "too much accuracy requested" error when using fixed time step sizes with explicit methods in some cases.

Fixed a bug in ARKStep where the mass matrix linear solver setup function was not called in the Matrix-free case.

Fixed a minor bug in ARKStep where an incorrect flag is reported when an error occurs in the mass matrix setup or Jacobian-vector product setup functions.

Fixed a memeory leak in FARKODE when not using the default nonlinear solver.

The reinitialization functions ERKStepReInit, ARKStepReInit, and MRIStepReInit have been updated to retain the minimum and maxiumum step size values from before reinitialization rather than resetting them to the default values.

Removed extraneous calls to N_VMin for simulations where the scalar valued absolute tolerance, or all entries of the vector-valued absolute tolerance array, are strictly positive. In this scenario ARKODE steppers will remove at least one global reduction per time step.

The ARKLS interface has been updated to only zero the Jacobian matrix before calling a user-supplied Jacobian evaluation function when the attached linear solver has type SUNLINEARSOLVER_DIRECT.

A new linear solver interface function, ARKLsLinSysFn, was added as an alternative method for evaluating the linear systems M - gamma J and I - gamma J.

Added two new embedded ARK methods of orders 4 and 5 to ARKODE (from Kennedy & Carpenter, Appl. Numer. Math., 136:183--205, 2019).

Support for optional inequality constraints on individual components of the solution vector has been added the ARKODE ERKStep and ARKStep modules. See the descriptions of ERKStepSetConstraints and ARKStepSetConstraints for more details. Note that enabling constraint handling requires the NVECTOR operations N_VMinQuotient, N_VConstrMask, and N_VCompare that were not previously required by ARKODE.

Added functions to get the current state and gamma value to the ARKStep module. These functions may be useful to users who chose to provide their own nonlinear solver implementation.

Add two new 'Set' functions to MRIStep, MRIStepSetPreInnerFn and MRIStepSetPostInnerFn for performing communication or memory transfers needed before or after the inner integration.

Added new Fortran 2003 interfaces to all ARKODE stepper modules. These new interfaces were generated with SWIG-Fortran and provide a user an idiomatic Fortran 2003 interface to most of the SUNDIALS C API. See the section "Using ARKODE for Fortran Applications" in the user guide for more details on how to use the interfaces.

IDA and IDAS

A bug was fixed in the IDA and IDAS linear solver interfaces where an incorrect Jacobian-vector product increment was used with iterative solvers other than SPGMR and SPFGMR.

Fixed a bug in IDAS where IDASolveF would return the wrong flag under certain cirumstances.

Fixed a bug in IDAS where IDASolveF would not return a root in NORMAL_STEP mode if the root occurred after the desired output time.

Fixed a bug the IDAS IDAQuadReInitB function where an incorrect memory structure was passed to IDAQuadReInit.

Fixed a memeory leak in FIDA when not using the default nonlinear solver.

Removed extraneous calls to N_VMin for simulations where the scalar valued absolute tolerance, or all entries of the vector-valued absolute tolerance array, are strictly positive. In this scenario IDA and IDAS will remove at least one global reduction per time step.

The IDALS interface has been updated to only zero the Jacobian matrix before calling a user-supplied Jacobian evaluation function when the attached linear solver has type SUNLINEARSOLVER_DIRECT.

Added new Fortran 2003 interfaces to IDA and IDAS. These new interfaces were generated with SWIG-Fortran and provide a user an idiomatic Fortran 2003 interface to most of the SUNDIALS C API. See the section "Using IDA for Fortran Applications" and "Using IDAS for Fortran Applications" in the appropriate user guide for more details on how to use the interfaces.

KINSOL

Fixed a bug in the KINSOL linear solver interface where the auxiliary scalar sJpnorm was not computed when necessary with the Picard iteration and the auxiliary scalar sFdotJp was unnecessarily computed in some cases.

The KINLS interface has been updated to only zero the Jacobian matrix before calling a user-supplied Jacobian evaluation function when the attached linear solver has type SUNLINEARSOLVER_DIRECT.

Added new Fortran 2003 interfaces to KINSOL. These new interfaces were generated with SWIG-Fortran and provide a user an idiomatic Fortran 2003 interface to most of the SUNDIALS C API. See the section "Using KINSOL for Fortran Applications" for more details on how to use the interfaces.

Changes to SUNDIALS in release 4.1.0

An additional N_Vector implementation was added for Tpetra vector from Trilinos library to facilitate interoperability between SUNDIALS and Trilinos. This implementation is accompanied by additions to user documentation and SUNDIALS examples.

A bug was fixed where a nonlinear solver object could be freed twice in some use cases.

The EXAMPLES_ENABLE_RAJA CMake option has been removed. The option EXAMPLES_ENABLE_CUDA enables all examples that use CUDA including the RAJA examples with a CUDA back end (if the RAJA NVECTOR is enabled).

The implementation header files (e.g. arkode_impl.h) are no longer installed. This means users who are directly manipulating package memory structures will need to update their code to use the package's public API.

Python is no longer required to run make test and make test_install.

Fixed a bug in ARKodeButcherTable_Write when printing a Butcher table without an embedding.

Changes to SUNDIALS in release 4.0.2

Added information on how to contribute to SUNDIALS and a contributing agreement.

Moved definitions of DLS and SPILS backwards compatibility functions to a source file. The symbols are now included in the appropriate package library, e.g. libsundials_cvode.lib.

Changes to SUNDIALS in release 4.0.1

A bug in ARKODE where single precision builds would fail to compile has been fixed.

Changes to SUNDIALS in release 4.0.0

The direct and iterative linear solver interfaces in all SUNDIALS packages have been merged into a single unified linear solver interface to support any valid SUNLINSOL module. This includes the DIRECT and ITERATIVE types as well as the new MATRIX_ITERATIVE type. Details regarding how SUNDIALS packages utilize linear solvers of each type as well as discussion regarding intended use cases for user-supplied SUNLINSOL implementations are included in the SUNLINSOL chapter of the user guides. All example programs have been updated to use the new unified interfaces.

The unified interface is very similar to the previous DLS and SPILS interfaces. To minimize challenges in user migration to the unified linear solver interface, the previous DLS and SPILS routines for all packages may still be used; these will be deprecated in future releases, so we recommend that users migrate to the new names soon. Additionally, we note that Fortran users will need to enlarge their iout array of optional integer outputs, and update the indices that they query for certain linear-solver-related statistics.

The names of all constructor routines for SUNDIALS-provided SUNLinSol implementations have been updated to follow the naming convention SUNLinSol_* where * is the name of the linear solver e.g., Dense, KLU, SPGMR, PCG, etc. Solver-specific "set" routine names have been similarly standardized. To minimize challenges in user migration to the new names, the previous routine names may still be used; these will be deprecated in future releases, so we recommend that users migrate to the new names soon. All example programs have been updated to used the new naming convention.

The SUNBandMatrix constructor has been simplified to remove the storage upper bandwidth argument.

SUNDIALS integrators (ARKODE, CVODE, CVODES, IDA, and IDAS) have been updated to utilize generic nonlinear solver modules through the SUNNONLINSOL API. This API will ease the addition of new nonlinear solver options and allow for external or user-supplied nonlinear solvers. The SUNNONLINSOL API and provided SUNNONLINSOL modules are described in a new user guide chapter and follow the same object oriented design and implementation used by the NVECTOR, SUNMATRIX, and SUNLINSOL modules. All integrator example programs have also been updated to used the new nonlinear solver API.

Three fused vector operations and seven vector array operations have been added to the NVECTOR API. These optional operations are disabled by default and may be activated by calling vector specific routines after creating an NVECTOR. See the NVECTOR chapter in the user guides for more information on the new operations.

Added a new NVECTOR (NVECTOR_OPENMPDEV) which leverages OpenMP 4.5+ device offloading.

Multiple updates to the CUDA NVECTOR were made:

  • Changed the N_VMake_Cuda function to take a host data pointer and a device data pointer instead of an N_VectorContent_Cuda object.

  • Changed N_VGetLength_Cuda to return the global vector length instead of the local vector length.

  • Added N_VGetLocalLength_Cuda to return the local vector length.

  • Added N_VGetMPIComm_Cuda to return the MPI communicator used.

  • Removed the accessor functions in the namespace suncudavec.

  • Added the ability to set the cudaStream_t used for execution of the CUDA NVECTOR kernels. See the function N_VSetCudaStreams_Cuda.

  • Added N_VNewManaged_Cuda, N_VMakeManaged_Cuda, and N_VIsManagedMemory_Cuda functions to accommodate using managed memory with the CUDA NVECTOR.

Multiple updates to the RAJA NVECTOR were made:

  • Changed N_VGetLength_Raja to return the global vector length instead of the local vector length.

  • Added N_VGetLocalLength_Raja to return the local vector length.

  • Added N_VGetMPIComm_Raja to return the MPI communicator used.

  • Removed the accessor functions in the namespace sunrajavec.

Two changes were made in the CVODE/CVODES/ARKODE initial step size algorithm:

  • Fixed an efficiency bug where an extra call to the RHS function was made.

  • Changed the behavior of the algorithm if the max-iterations case is hit. Before the algorithm would exit with the step size calculated on the penultimate iteration. Now it will exit with the step size calculated on the final iteration.

Fortran 2003 interfaces to CVODE, the fixed-point and Newton nonlinear solvers, the dense, band, KLU, PCG, SPBCGS, SPFGMR, SPGMR, and SPTFQMR linear solvers, and the serial, PThreads, and OpenMP NVECTORs have been added.

The ARKODE library has been entirely rewritten to support a modular approach to one-step methods, which should allow for rapid research and development of novel integration methods without affecting existing solver functionality.

A new ARKODE stepper, MRIStep, has been added for two rate explicit-explicit multirate infinitesimal step methods.

ARKODE's dense output infrastructure has been improved to support higher-degree Hermite polynomial interpolants (up to degree 5) over the last successful time step.

Changes to SUNDIALS in release 3.2.1

Fixed a bug in the CUDA NVECTOR where the N_VInvTest operation could write beyond the allocated vector data.

Fixed library installation path for multiarch systems. This fix changes the default library installation path to CMAKE_INSTALL_PREFIX/CMAKE_INSTALL_LIBDIR from CMAKE_INSTALL_PREFIX/lib. CMAKE_INSTALL_LIBDIR is automatically set, but is available as a CMAKE option that can modified.

Changes to SUNDIALS in release 3.2.0

Fixed problem with index types which would occur with some compilers (e.g. armclang) that did not define __STDC_VERSION__. The fix includes a depcrecation of the current behavior of the SUNDIALS_INDEX_TYPE CMake option.

Fixed a thread-safety issue in CVODES and IDAS when using adjoint sensitivity analysis.

Added hybrid MPI/CUDA and MPI/RAJA vectors to allow use of more than one MPI rank when using a GPU system. The vectors assume one GPU device per MPI rank.

Changed the name of the RAJA nvector library to libsundials_nveccudaraja.lib from libsundials_nvecraja.lib to better reflect that we only support CUDA as a backend for RAJA currently.

Increased CMake minimum version to 3.1.3

Add constraint handling feature to CVODE and CVODES.

Fixed a bug in IDAS where the saved residual value used in the nonlinear solve for consistent initial conditions was passed as temporary workspace and could be overwritten.

Several changes were made to the build system. If MPI is enabled and MPI compiler wrappers are not set, the build system will check if CMAKE_<language>_COMPILER can compile MPI programs before trying to locate and use an MPI installation. The native CMake FindMPI module is now used to locate an MPI installation. The options for setting MPI compiler wrappers and the executable for running MPI programs have been updated to align with those in native CMake FindMPI module. This included changing MPI_MPICC to MPI_C_COMPILER, MPI_MPICXX to MPI_CXX_COMPILER combining MPI_MPIF77 and MPI_MPIF90 to MPI_Fortran_COMPILER, and changing MPI_RUN_COMMAND to MPIEXEC_EXECUTABLE. When a Fortran name-mangling scheme is needed (e.g., LAPACK_ENABLE is ON) the build system will infer the scheme from the Fortran compiler. If a Fortran compiler is not available or the inferred or default scheme needs to be overridden, the advanced options SUNDIALS_F77_FUNC_CASE and SUNDIALS_F77_FUNC_UNDERSCORES can be used to manually set the name-mangling scheme and bypass trying to infer the scheme. Additionally, parts of the main CMakeLists.txt file were moved to new files in the src and example directories to make the CMake configuration file structure more modular.

Changes to SUNDIALS in release 3.1.2

Fixed Windows specific problem where sunindextype was not correctly defined when using 64-bit integers. On Windows sunindextype is now defined as the MSVC basic type __int64.

Changed LICENSE install path to instdir/include/sundials.

Updated the minimum required version of CMake to 2.8.12 and enabled using rpath by default to locate shared libraries on OSX.

The misnamed function CVSpilsSetJacTimesSetupFnBS in cvodes has been deprecated and replaced by CVSpilsSetJacTimesBS. The deprecated function CVSpilsSetJacTimesSetupFnBS will be removed in the next major release.

Added and updated usage-notes examples from the SUNDIALS website to work with SUNDIALS 3.x. The new examples are cvode/cvDisc_dns.c, cvode/cvRoberts_dns_negsol.c, and cvodes/cvsRoberts_FSA_dns_Switch.c.

Added sparse SUNMatrix "Reallocate" routine to allow specification of the nonzero storage.

Updated the KLU SUNLinearSolver module to set constants for the two reinitialization types, and fixed a bug in the full reinitialization approach where the sparse SUNMatrix pointer would go out of scope on some architectures.

Updated the "ScaleAdd" and "ScaleAddI" implementations in the sparse SUNMatrix module to more optimally handle the case where the target matrix contained sufficient storage for the sum, but had the wrong sparsity pattern. The sum now occurs in-place, by performing the sum backwards in the existing storage. However, it is still more efficient if the user-supplied Jacobian routine allocates storage for the sum I + gamma J or M + gamma J manually (with zero entries if needed).

Changes to SUNDIALS in release 3.1.1

Fixed a minor bug in the CVODE and CVODES cvSLdet routine, where a return was missing in the error check for three inconsistent roots.

Fixed a potential memory leak in the SPGMR and SPFGMR linear solvers: if "Initialize" was called multiple times then the solver memory was reallocated (without being freed).

Fixed a minor bug in the ARKReInit routine, where a flag was incorrectly set to indicate that the problem had been resized (instead of just re-initialized).

Fixed C++11 compiler errors/warnings about incompatible use of string literals.

Updated KLU SUNLinearSolver module to use a typedef for the precision-specific solve function to be used (to avoid compiler warnings).

Added missing typecasts for some (void*) pointers to avoid compiler warnings.

Bugfix in sunmatrix_sparse.c where int was used instead of sunindextype in one location.

Fixed a minor bug in KINPrintInfo where a case was missing for KIN_REPTD_SYSFUNC_ERR leading to an undefined info message.

Added missing #include <stdio.h> in NVECTOR and SUNMATRIX header files.

Added missing prototypes for ARKSpilsGetNumMTSetups in ARKODE and IDASpilsGetNumJTSetupEvals in IDA and IDAS.

Fixed an indexing bug in the CUDA NVECTOR implementation of N_VWrmsNormMask and revised the RAJA NVECTOR implementation of N_VWrmsNormMask to work with mask arrays using values other than zero or one. Replaced double with realtype in the RAJA vector test functions.

Fixed compilation issue with GCC 7.3.0 and Fortran programs that do not require a SUNMatrix or SUNLinearSolver module (e.g. iterative linear solvers, explicit methods in ARKODE, functional iteration in CVODE, etc.).

Changes to SUNDIALS in release 3.1.0

Added NVECTOR print functions that write vector data to a specified file (e.g., N_VPrintFile_Serial).

Added make test and make test_install options to the build system for testing SUNDIALS after building with make and installing with make install respectively.

Added "Changes in ..." (latest version) to all User Guides.

Changes to SUNDIALS in release 3.0.0

Added new linear solver and matrix interfaces for all SUNDIALS packages and updated the existing linear solver and matrix modules. The goal of the redesign is to provide greater encapsulation and ease interfacing custom linear solvers with linear solver libraries. Specific changes include:

  • Added generic SUNMATRIX module with three provided implementations: dense, banded and sparse. These replicate previous SUNDIALS Dls and Sls matrix structures in a single object-oriented API.

  • Added example problems demonstrating use of generic SUNMATRIX modules.

  • Added generic SUNLINEARSOLVER module with eleven provided implementations: dense, banded, LAPACK dense, LAPACK band, KLU, SuperLU_MT, SPGMR, SPBCGS, SPTFQMR, SPFGMR, PCG. These replicate previous SUNDIALS generic linear solvers in a single object-oriented API.

  • Added example problems demonstrating use of generic SUNLINEARSOLVER modules.

  • Expanded package-provided direct linear solver (Dls) interfaces and scaled, preconditioned, iterative linear solver (Spils) interfaces to utilize generic SUNMATRIX and SUNLINEARSOLVER objects.

  • Removed package-specific, linear solver-specific, solver modules (e.g. CVDENSE, KINBAND, IDAKLU, ARKSPGMR) since their functionality is entirely replicated by the generic Dls/Spils interfaces and SUNLINEARSOLVER/SUNMATRIX modules. The exception is CVDIAG, a diagonal approximate Jacobian solver available to CVODE and CVODES.

  • Converted all SUNDIALS example problems to utilize new generic SUNMATRIX and SUNLINEARSOLVER objects, along with updated Dls and Spils linear solver interfaces.

  • Added Spils interface routines to ARKODE, CVODE, CVODES, IDA and IDAS to allow specification of a user-provided "JTSetup" routine. This change supports users who wish to set up data structures for the user-provided Jacobian-times-vector ("JTimes") routine, and where the cost of one JTSetup setup per Newton iteration can be amortized between multiple JTimes calls.

Corresponding updates were made to all the example programs.

Two new NVECTOR modules added: for CUDA and RAJA support for GPU systems (Information on RAJA: https://software.llnl.gov/RAJA/ ) These vectors are supplied to provide very basic support for running on GPU architectures. Users are advised that these vectors both move all data to the GPU device upon construction, and speedup will only be realized if the user also conducts the right-hand-side function evaluation on the device. In addition, these vectors assume the problem fits on one GPU. For further information about RAJA, users are referred to the web site, https://software.llnl.gov/RAJA/.

Addition of sunindextype option for 32-bit or 64-bit integer data index types within all SUNDIALS structures

  • sunindextype is defined to be int32_t or int64_t when portable types are supported, otherwise it is defined as int or long int.

  • The Fortran interfaces continue to use long int for indices, except for their sparse matrix interface that now uses the new sunindextype.

  • Includes interfaces to PETSc, hypre, SuperLU_MT, and KLU with either 32-bit or 64-bit capabilities depending how the user configures SUNDIALS.

To avoid potential namespace conflicts, the macros defining booleantype values TRUE and FALSE have been changed to SUNTRUE and SUNFALSE respectively.

Temporary vectors were removed from preconditioner setup and solve routines for all packages. It is assumed that all necessary data for user-provided preconditioner operations will be allocated and stored in user-provided data structures.

The file include/sundials_fconfig.h was added. This file contains SUNDIALS type information for use in Fortran programs.

Added support for many xSDK-compliant build system keys (Information on xSDK compliance: https://xsdk.info/policies/ ) The xSDK is a movement in scientific software to provide a foundation for the rapid and efficient production of high-quality, sustainable extreme-scale scientific applications. More information can be found at https://xsdk.info.

Added functions SUNDIALSGetVersion and SUNDIALSGetVersionNumber to get SUNDIALS release version information at runtime.

Build System

Renamed CMake options to enable/disable examples for greater clarity and added option to enable/disable Fortran 77 examples:

  • Changed EXAMPLES_ENABLE to EXAMPLES_ENABLE_C
  • Changed CXX_ENABLE to EXAMPLES_ENABLE_CXX
  • Changed F90_ENABLE to EXAMPLES_ENABLE_F90
  • Added EXAMPLES_ENABLE_F77 option

Added separate BLAS_ENABLE and BLAS_LIBRARIES CMake variables

Fixed minor CMake bugs and included additional error checking during CMake configuration

Corrections and additions to all User Guides.

Added "Changes in ..." (latest version) section to the introduction to in all User Guides.

ARKODE

Added comments to arkode_butcher.c regarding which methods should have coefficients accurate enough for use in quad precision.

Fixed RCONST usage in arkode_butcher.c.

Fixed bug in arkInitialSetup to ensure the mass matrix vector product is set up before the "msetup" routine is called.

Fixed ARKODE printf-related compiler warnings when building SUNDIALS with extended precision.

CVODE and CVODES

In CVodeFree, now call lfree unconditionally (if non-NULL).

IDA and IDAS

Added missing prototype for IDASetMaxBacksIC in ida.h and idas.h.

KINSOL

Corrected KINSOL fcmix name translation for FKIN_SPFGMR.

Renamed KINLocalFn and KINCommFn to KINBBDLocalFn and KINBBDCommFn respectively in the BBD preconditioner module for consistency with other SUNDIALS solvers.