kernel_test.cpp File Reference

#include "gmxpre.h"
#include "config.h"
#include <cmath>
#include <cstdint>
#include <algorithm>
#include <array>
#include <filesystem>
#include <memory>
#include <numeric>
#include <optional>
#include <string>
#include <tuple>
#include <utility>
#include <vector>
#include <gtest/gtest.h>
#include "gromacs/ewald/ewald_utils.h"
#include "gromacs/gpu_utils/hostallocator.h"
#include "gromacs/math/functions.h"
#include "gromacs/math/vec.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/mdlib/forcerec.h"
#include "gromacs/mdlib/gmx_omp_nthreads.h"
#include "gromacs/mdtypes/atominfo.h"
#include "gromacs/mdtypes/inputrec.h"
#include "gromacs/mdtypes/interaction_const.h"
#include "gromacs/mdtypes/locality.h"
#include "gromacs/mdtypes/md_enums.h"
#include "gromacs/mdtypes/simulation_workload.h"
#include "gromacs/nbnxm/atomdata.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/pairlistparams.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/forcefieldparameters.h"
#include "gromacs/topology/ifunc.h"
#include "gromacs/topology/topology.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/enumerationhelpers.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/gmxassert.h"
#include "gromacs/utility/listoflists.h"
#include "gromacs/utility/logger.h"
#include "gromacs/utility/range.h"
#include "gromacs/utility/real.h"
#include "gromacs/utility/stringutil.h"
#include "testutils/refdata.h"
#include "testutils/testasserts.h"
#include "testutils/testinit.h"
#include "testsystem.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 common reference data for kernels that are expected to produce the same output (i.e. only different kernel layout or analytical vs tabulated Ewald LR correction).

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}::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...

Enumerations
enum	gmx::test::anonymous_namespace{kernel_test.cpp}::EnergyHandling : int { NoEnergies, Energies, ThreeEnergyGroups, Count }
	How the kernel should compute energies. More...

Functions
LJCombinationRule	gmx::test::anonymous_namespace{kernel_test.cpp}::chooseLJPmeCombinationRule (const KernelOptions &options)
	Returns the enum value for initializing the LJ PME-grid 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}::makeRefDataFileName ()
	Construct a refdata filename for this test. More...

Variables
const EnumerationArray < EnergyHandling, int >	gmx::test::anonymous_namespace{kernel_test.cpp}::sc_numEnergyGroups = { 0, 1, 3 }
	Lookup table for the number of energy groups in use.
const EnumerationArray < EnergyHandling, const char * >	gmx::test::anonymous_namespace{kernel_test.cpp}::sc_energyGroupNames
	Names for the kinds of energy handling. More...
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