kernel_test.cpp File Reference

#include "gmxpre.h"
#include <numeric>
#include <vector>
#include "gromacs/ewald/ewald_utils.h"
#include "gromacs/gpu_utils/hostallocator.h"
#include "gromacs/math/vec.h"
#include "gromacs/mdlib/forcerec.h"
#include "gromacs/mdlib/gmx_omp_nthreads.h"
#include "gromacs/mdtypes/atominfo.h"
#include "gromacs/mdtypes/interaction_const.h"
#include "gromacs/mdtypes/simulation_workload.h"
#include "gromacs/nbnxm/gridset.h"
#include "gromacs/nbnxm/kernel_common.h"
#include "gromacs/nbnxm/nbnxm.h"
#include "gromacs/nbnxm/nbnxm_simd.h"
#include "gromacs/nbnxm/pairlistset.h"
#include "gromacs/nbnxm/pairlistsets.h"
#include "gromacs/nbnxm/pairsearch.h"
#include "gromacs/pbcutil/ishift.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/topology/topology.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/listoflists.h"
#include "gromacs/utility/logger.h"
#include "testutils/refdata.h"
#include "testutils/testasserts.h"
#include "testutils/testinit.h"
#include "spc27_coords.h"

Include dependency graph for kernel_test.cpp:

Description

Tests for NBNxM pair kernel forces and energies.

These tests covers all compiled flavors of the NBNxM kernels, not only those used by default by mdrun. The forces and energies are compared to reference data for the force+energy kernel. The reference data is only stored once for kernels that are expected to produce the same output (i.e. only different kernel layout or analytical vs tabulated Ewald LR correction). For the force only kernel, the forces are compared to those produced by the force+energy flavor.

The only thing currently not covered is LJ-PME with the Lorentz-Berthelot combination rule, as this is only implemented in the plain-C reference kernel and currently the reference data is generated by the SIMD kernels.

Author

Berk Hess hess@.nosp@m.kth..nosp@m.se

Classes
struct	gmx::test::anonymous_namespace{kernel_test.cpp}::KernelOptions
	The options for the kernel. More...
struct	gmx::test::anonymous_namespace{kernel_test.cpp}::TestSystem
	Description of the system used for benchmarking. More...
struct	gmx::test::anonymous_namespace{kernel_test.cpp}::KernelInputParameters
	Convenience typedef of the test input parameters. More...
class	gmx::test::anonymous_namespace{kernel_test.cpp}::NbnxmKernelTest
	Class that sets up and holds a set of N atoms and a full NxM pairlist. More...
class	gmx::test::NbnxmKernelTestBody
	Test case whose body checks that the NBNxM kernel produces correct output. More...

Macros
#define	GENERATE_REFERENCE_DATA   0

Functions
std::pair< real, real >	gmx::test::anonymous_namespace{kernel_test.cpp}::combineLJParams (const real sigma0, const real epsilon0, const real sigma1, const real epsilon1, const LJCombinationRule ljCombinationRule)
	Generate a C6, C12 pair using the combination rule.
int	gmx::test::anonymous_namespace{kernel_test.cpp}::combRuleInitFromOptions (const KernelOptions &options)
	Returns the enum value for initializing the combination rule for nbxnm_atomdata_t.
std::unique_ptr < nonbonded_verlet_t >	gmx::test::anonymous_namespace{kernel_test.cpp}::setupNbnxmForBenchInstance (const KernelOptions &options, const TestSystem &system)
	Sets up and returns a Nbnxm object for the given benchmark options and system.
CoulombInteractionType	gmx::test::anonymous_namespace{kernel_test.cpp}::coulombInteractionType (CoulombKernelType coulombKernelType)
	Returns the coulomb interaction type given the Coulomb kernel type.
interaction_const_t	gmx::test::anonymous_namespace{kernel_test.cpp}::setupInteractionConst (const KernelOptions &options)
	Return an interaction constants struct with members used in the benchmark set appropriately.
std::string	gmx::test::anonymous_namespace{kernel_test.cpp}::nameOfTest (const testing::TestParamInfo< KernelInputParameters > &info)
	Help GoogleTest name our test cases. More...
bool	gmx::test::anonymous_namespace{kernel_test.cpp}::isTabulated (const CoulombKernelType coulombKernelType)
std::string	gmx::test::anonymous_namespace{kernel_test.cpp}::fullNameOfTest (const testing::TestParamInfo< KernelInputParameters > &info, const std::string &testName)
	Help GoogleTest name our test cases. More...
std::string	gmx::test::anonymous_namespace{kernel_test.cpp}::makeRefDataFileName ()
void	gmx::test::registerTestsDynamically ()
	Declaration of function used to dynamically register GoogleTest tests. More...

Variables
constexpr int	gmx::test::anonymous_namespace{kernel_test.cpp}::numAtomsInMolecule = 3
	The number of atoms in a molecule.
constexpr int	gmx::test::anonymous_namespace{kernel_test.cpp}::typeO = 0
	The atom type of the oxygen atom.
constexpr int	gmx::test::anonymous_namespace{kernel_test.cpp}::typeHWithLJ = 1
	The atom type of a hydrogen atom with LJ.
constexpr int	gmx::test::anonymous_namespace{kernel_test.cpp}::typeHWithoutLJ = 2
	The atom type of a hydrogen atom without LJ.
constexpr real	gmx::test::anonymous_namespace{kernel_test.cpp}::chargeO = -0.8476
	The charge of the oxygen atom.
constexpr real	gmx::test::anonymous_namespace{kernel_test.cpp}::chargeH = 0.4238
	The charge of the hydrogen atom.
constexpr real	gmx::test::anonymous_namespace{kernel_test.cpp}::sigmaO = 0.316557
	The LJ sigma parameter of the Oxygen atom.
constexpr real	gmx::test::anonymous_namespace{kernel_test.cpp}::epsilonO = 0.650194
	The LJ epsilon parameter of the Oxygen atom.
constexpr real	gmx::test::anonymous_namespace{kernel_test.cpp}::sigmaH = 0.04
	The LJ sigma parameter of Hydrogen atoms with LJ.
constexpr real	gmx::test::anonymous_namespace{kernel_test.cpp}::epsilonH = 0.192464
	The LJ epsilon parameter Hydrogen atoms with LJ.
const int	gmx::test::anonymous_namespace{kernel_test.cpp}::c_numEnergyGroups = 3
const EnumerationArray < CoulombKernelType, const char * >	gmx::test::anonymous_namespace{kernel_test.cpp}::coulombKernelTypeName
const std::array< const char *, vdwktNR >	gmx::test::anonymous_namespace{kernel_test.cpp}::vdwKernelTypeName
const auto	gmx::test::testKernelTypes