Gromacs  2026.0-dev-20241106-9ba7f4d
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
List of all members | Public Attributes
gmx::test::anonymous_namespace{kernel_test.cpp}::KernelOptions Struct Reference

Description

The options for the kernel.

Public Attributes

bool useGpu = false
 Whether to use a GPU, currently GPUs are not supported.
 
int numThreads = 1
 The number of OpenMP threads to use.
 
NbnxmKernelSetup kernelSetup
 The kernel setup.
 
InteractionModifiers vdwModifier = InteractionModifiers::PotShift
 The modifier for the VdW interactions.
 
LJCombinationRule ljCombinationRule = LJCombinationRule::None
 The LJ combination rule.
 
bool useLJPme = false
 Whether we are using PME for LJ.
 
real ewaldRTolLJ = 1e-4
 Ewald relative tolerance for LJ.
 
LongRangeVdW ljPmeCombinationRule = LongRangeVdW::Geom
 LJ combination rule for the LJ PME mesh part.
 
real pairlistCutoff = 0.9
 The pairlist and interaction cut-off.
 
real ewaldRTol = 1e-6
 The Coulomb Ewald coefficient.
 
CoulombKernelType coulombType = CoulombKernelType::Ewald
 The Coulomb interaction function.
 
EnergyHandling energyHandling = EnergyHandling::NoEnergies
 How to handle energy computations.
 

The documentation for this struct was generated from the following file: