mdlib/tests/leapfrog: Make GPU tests more platform-agnostic

[gromacs.git] / src / gromacs / mdlib / tests / leapfrog.cpp

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/*! \internal \file
 * \brief Tests for the Leap-Frog integrator
 *
 *  The test creates a system of independent particles exerting constant
 *  external forces and makes several numerical integration timesteps.
 *  The results are compared with the analytical solution (for the systems
 *  without the temperature coupling) and with the pre-computed reference
 *  values. The tests use runners that are created for each available
 *  implementation of the tested algorithm.
 *
 * \todo Add tests for integrators with pressure control.
 * \todo Add PBC handling test.
 *
 * \author Artem Zhmurov <zhmurov@gmail.com>
 * \ingroup module_mdlib
 */

#include "gmxpre.h"

#include <cmath>

#include <vector>

#include <gtest/gtest.h>

#include "gromacs/hardware/device_management.h"
#include "gromacs/math/vec.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/mdtypes/mdatom.h"
#include "gromacs/utility/stringutil.h"

#include "testutils/refdata.h"
#include "testutils/test_hardware_environment.h"
#include "testutils/testasserts.h"

#include "leapfrogtestdata.h"
#include "leapfrogtestrunners.h"

namespace gmx
{
namespace test
{
namespace
{

/*! \brief The parameters for the test.
 *
 * The test will run for combinations of:
 *
 * 1. Number of atoms
 * 2. Timestep
 * 3. Number of steps
 * 4. Velocity components
 * 5. Force components
 * 6. Number of temperature coupling groups
 */
struct LeapFrogTestParameters
{
    //! Total number of atoms
    int numAtoms;
    //! Timestep
    real timestep;
    //! Number of integration steps
    int numSteps;
    //! Initial velocity
    rvec v;
    //! Constant force
    rvec f;
    //! Number of temperature coupling group (zero for no temperature coupling)
    int numTCoupleGroups;
    //! Number of steps between pressure coupling steps (zero for no pressure coupling).
    int nstpcouple;
};

//! The set of parameters combinations to run the test on
const LeapFrogTestParameters parametersSets[] = {
    { 1, 0.001, 1, { 0.0, 0.0, 0.0 }, { 0.0, 0.0, 0.0 }, 0, 0 },      // Zero velocity and force
    { 1, 0.001, 1, { 0.0, 0.0, 0.0 }, { -3.0, 2.0, -1.0 }, 0, 0 },    // Zero velocity
    { 1, 0.001, 1, { 1.0, -2.0, 3.0 }, { 0.0, 0.0, 0.0 }, 0, 0 },     // Zero force
    { 1, 0.001, 1, { 1.0, -2.0, 3.0 }, { -3.0, 2.0, -1.0 }, 0, 0 },   // 1 particle
    { 10, 0.001, 1, { 1.0, -2.0, 3.0 }, { -3.0, 2.0, -1.0 }, 0, 0 },  // 10 particles
    { 100, 0.001, 1, { 1.0, -2.0, 3.0 }, { -3.0, 2.0, -1.0 }, 0, 0 }, // 100 particles
    { 300, 0.001, 1, { 1.0, -2.0, 3.0 }, { -3.0, 2.0, -1.0 }, 0, 0 }, // 300 particles
    { 1, 0.0005, 1, { 1.0, -2.0, 3.0 }, { -3.0, 2.0, -1.0 }, 0, 0 },  // 0.0005 ps timestep
    { 1, 0.001, 10, { 1.0, -2.0, 3.0 }, { -3.0, 2.0, -1.0 }, 0, 0 },  // 10 step
    { 1, 0.001, 100, { 1.0, -2.0, 3.0 }, { -3.0, 2.0, -1.0 }, 0, 0 }, // 100 steps
    { 100, 0.001, 1, { 1.0, -2.0, 3.0 }, { -3.0, 2.0, -1.0 }, 1, 0 }, // 1 temperature couple group
    { 100, 0.001, 1, { 1.0, -2.0, 3.0 }, { -3.0, 2.0, -1.0 }, 2, 0 }, // 2 temperature couple groups
    { 100, 0.001, 1, { 1.0, -2.0, 3.0 }, { -3.0, 2.0, -1.0 }, 10, 0 }, // 10 temperature couple groups
    { 100, 0.001, 10, { 1.0, -2.0, 3.0 }, { -3.0, 2.0, -1.0 }, 0, 1 }, // With pressure coupling
    { 100, 0.001, 10, { 1.0, -2.0, 3.0 }, { -3.0, 2.0, -1.0 }, 2, 1 }, // With both temperature and pressure coupling
    { 100, 0.001, 10, { 1.0, -2.0, 3.0 }, { -3.0, 2.0, -1.0 }, 0, 3 }
}; // Do pressure coupling not on every step


/*! \brief Test fixture for LeapFrog integrator.
 */
class LeapFrogTest : public ::testing::TestWithParam<LeapFrogTestParameters>
{
public:
    //! Reference data
    TestReferenceData refData_;
    //! Checker for reference data
    TestReferenceChecker checker_;

    LeapFrogTest() : checker_(refData_.rootChecker()) {}

    /*! \brief Test the numerical integrator against analytical solution for simple constant force case.
     *
     * \param[in]  tolerance  Tolerance
     * \param[in]  testData   Test data object
     * \param[in]  totalTime  Total numerical integration time
     */
    static void testAgainstAnalyticalSolution(FloatingPointTolerance  tolerance,
                                              const LeapFrogTestData& testData,
                                              const real              totalTime)
    {
        for (int i = 0; i < testData.numAtoms_; i++)
        {
            rvec xAnalytical;
            rvec vAnalytical;
            for (int d = 0; d < DIM; d++)
            {
                // Analytical solution for constant-force particle movement
                real x0 = testData.x0_[i][d];
                real v0 = testData.v0_[i][d];
                real f  = testData.f_[i][d];
                real im = testData.inverseMasses_[i];

                xAnalytical[d] = x0 + v0 * totalTime + 0.5 * f * totalTime * totalTime * im;
                vAnalytical[d] = v0 + f * totalTime * im;

                EXPECT_REAL_EQ_TOL(xAnalytical[d], testData.xPrime_[i][d], tolerance) << gmx::formatString(
                        "Coordinate %d of atom %d is different from analytical solution.", d, i);

                EXPECT_REAL_EQ_TOL(vAnalytical[d], testData.v_[i][d], tolerance) << gmx::formatString(
                        "Velocity component %d of atom %d is different from analytical solution.", d, i);
            }
        }
    }

    /*! \brief Test the numerical integrator against pre-computed reference values.
     *
     * \param[in]  testData   Test data object
     */
    void testAgainstReferenceData(const LeapFrogTestData& testData)
    {
        TestReferenceChecker finalPositionsRef(
                checker_.checkSequenceCompound("FinalPositions", testData.numAtoms_));
        for (int i = 0; i < testData.numAtoms_; i++)
        {
            const gmx::RVec&     xPrime = testData.xPrime_[i];
            TestReferenceChecker xPrimeRef(finalPositionsRef.checkCompound("Atom", nullptr));
            xPrimeRef.checkReal(xPrime[XX], "XX");
            xPrimeRef.checkReal(xPrime[YY], "YY");
            xPrimeRef.checkReal(xPrime[ZZ], "ZZ");
        }

        TestReferenceChecker finalVelocitiesRef(
                checker_.checkSequenceCompound("FinalVelocities", testData.numAtoms_));
        for (int i = 0; i < testData.numAtoms_; i++)
        {
            const gmx::RVec&     v = testData.v_[i];
            TestReferenceChecker vRef(finalVelocitiesRef.checkCompound("Atom", nullptr));
            vRef.checkReal(v[XX], "XX");
            vRef.checkReal(v[YY], "YY");
            vRef.checkReal(v[ZZ], "ZZ");
        }
    }
};

TEST_P(LeapFrogTest, SimpleIntegration)
{
    // Construct the list of runners
    std::vector<std::unique_ptr<ILeapFrogTestRunner>> runners;
    // Add runners for CPU version
    runners.emplace_back(std::make_unique<LeapFrogHostTestRunner>());
    // If using CUDA, add runners for the GPU version for each available GPU
    const bool addGpuRunners = HAVE_GPU_LEAPFROG;
    if (addGpuRunners)
    {
        for (const auto& testDevice : getTestHardwareEnvironment()->getTestDeviceList())
        {
            runners.emplace_back(std::make_unique<LeapFrogDeviceTestRunner>(*testDevice));
        }
    }

    for (const auto& runner : runners)
    {
        LeapFrogTestParameters parameters = GetParam();

        std::string testDescription = formatString(
                "Testing on %s with %d atoms for %d timesteps with %d temperature coupling "
                "groups and "
                "%s pressure coupling (dt = %f, v0=(%f, %f, %f), f0=(%f, %f, %f), nstpcouple = "
                "%d)",
                runner->hardwareDescription().c_str(), parameters.numAtoms, parameters.numSteps,
                parameters.numTCoupleGroups, parameters.nstpcouple == 0 ? "without" : "with",
                parameters.timestep, parameters.v[XX], parameters.v[YY], parameters.v[ZZ],
                parameters.f[XX], parameters.f[YY], parameters.f[ZZ], parameters.nstpcouple);
        SCOPED_TRACE(testDescription);

        std::unique_ptr<LeapFrogTestData> testData = std::make_unique<LeapFrogTestData>(
                parameters.numAtoms, parameters.timestep, parameters.v, parameters.f,
                parameters.numTCoupleGroups, parameters.nstpcouple);

        runner->integrate(testData.get(), parameters.numSteps);

        real totalTime = parameters.numSteps * parameters.timestep;
        // TODO For the case of constant force, the numerical scheme is exact and
        //      the only source of errors is floating point arithmetic. Hence,
        //      the tolerance can be calculated.
        FloatingPointTolerance tolerance = absoluteTolerance(parameters.numSteps * 0.000005);

        // Test against the analytical solution (without temperature coupling)
        if (parameters.numTCoupleGroups == 0 && parameters.nstpcouple == 0)
        {
            testAgainstAnalyticalSolution(tolerance, *testData, totalTime);
        }

        checker_.setDefaultTolerance(tolerance);
        testAgainstReferenceData(*testData);
    }
}

INSTANTIATE_TEST_CASE_P(WithParameters, LeapFrogTest, ::testing::ValuesIn(parametersSets));

} // namespace
} // namespace test
} // namespace gmx