/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2016,2017,2018,2019,2020, by the GROMACS development team, led by
+ * Copyright (c) 2016,2017,2018,2019,2020,2021, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
PmeSolveTest() = default;
//! Sets the programs once
- static void SetUpTestCase() { s_pmeTestHardwareContexts = createPmeTestHardwareContextList(); }
+ static void SetUpTestSuite()
+ {
+ s_pmeTestHardwareContexts = createPmeTestHardwareContextList();
+ g_allowPmeWithSyclForTesting = true; // We support PmeSolve with SYCL
+ }
+
+ static void TearDownTestSuite()
+ {
+ // Revert the value back.
+ g_allowPmeWithSyclForTesting = false;
+ }
//! The test
- void runTest()
+ static void runTest()
{
/* Getting the input */
Matrix3x3 box;
inputRec.nky = gridSize[YY];
inputRec.nkz = gridSize[ZZ];
inputRec.pme_order = 4;
- inputRec.coulombtype = eelPME;
+ inputRec.coulombtype = CoulombInteractionType::Pme;
inputRec.epsilon_r = epsilon_r;
switch (method)
{
case PmeSolveAlgorithm::Coulomb: break;
- case PmeSolveAlgorithm::LennardJones: inputRec.vdwtype = evdwPME; break;
+ case PmeSolveAlgorithm::LennardJones: inputRec.vdwtype = VanDerWaalsType::Pme; break;
default: GMX_THROW(InternalError("Unknown PME solver"));
}
if (!supportedInput)
{
/* Testing the failure for the unsupported input */
- EXPECT_THROW_GMX(pmeInitWrapper(&inputRec, codePath, nullptr, nullptr, nullptr, box,
- ewaldCoeff_q, ewaldCoeff_lj),
- NotImplementedError);
+ EXPECT_THROW_GMX(
+ pmeInitWrapper(&inputRec, codePath, nullptr, nullptr, nullptr, box, ewaldCoeff_q, ewaldCoeff_lj),
+ NotImplementedError);
continue;
}
"Testing solving (%s, %s, %s energy/virial) on %s for PME grid "
"size %d %d %d, Ewald coefficients %g %g",
(method == PmeSolveAlgorithm::LennardJones) ? "Lennard-Jones" : "Coulomb",
- gridOrdering.second.c_str(), computeEnergyAndVirial ? "with" : "without",
- pmeTestHardwareContext->description().c_str(), gridSize[XX],
- gridSize[YY], gridSize[ZZ], ewaldCoeff_q, ewaldCoeff_lj));
+ gridOrdering.second.c_str(),
+ computeEnergyAndVirial ? "with" : "without",
+ pmeTestHardwareContext->description().c_str(),
+ gridSize[XX],
+ gridSize[YY],
+ gridSize[ZZ],
+ ewaldCoeff_q,
+ ewaldCoeff_lj));
/* Running the test */
- PmeSafePointer pmeSafe = pmeInitWrapper(
- &inputRec, codePath, pmeTestHardwareContext->deviceContext(),
- pmeTestHardwareContext->deviceStream(),
- pmeTestHardwareContext->pmeGpuProgram(), box, ewaldCoeff_q, ewaldCoeff_lj);
+ PmeSafePointer pmeSafe = pmeInitWrapper(&inputRec,
+ codePath,
+ pmeTestHardwareContext->deviceContext(),
+ pmeTestHardwareContext->deviceStream(),
+ pmeTestHardwareContext->pmeGpuProgram(),
+ box,
+ ewaldCoeff_q,
+ ewaldCoeff_lj);
pmeSetComplexGrid(pmeSafe.get(), codePath, gridOrdering.first, nonZeroGridValues);
const real cellVolume = box[0] * box[4] * box[8];
// FIXME - this is box[XX][XX] * box[YY][YY] * box[ZZ][ZZ], should be stored in the PME structure
- pmePerformSolve(pmeSafe.get(), codePath, method, cellVolume, gridOrdering.first,
- computeEnergyAndVirial);
+ pmePerformSolve(pmeSafe.get(), codePath, method, cellVolume, gridOrdering.first, computeEnergyAndVirial);
pmeFinalizeTest(pmeSafe.get(), codePath);
/* Check the outputs */
const uint64_t splineModuliDoublePrecisionUlps =
getSplineModuliDoublePrecisionUlps(inputRec.pme_order + 1);
auto gridTolerance = relativeToleranceAsPrecisionDependentUlp(
- gridValuesMagnitude, gridUlpToleranceFactor * c_splineModuliSinglePrecisionUlps,
+ gridValuesMagnitude,
+ gridUlpToleranceFactor * c_splineModuliSinglePrecisionUlps,
gridUlpToleranceFactor * splineModuliDoublePrecisionUlps);
gridValuesChecker.setDefaultTolerance(gridTolerance);
// TODO This factor is arbitrary, do a proper error-propagation analysis
uint64_t energyUlpToleranceFactor = gridUlpToleranceFactor * 2;
auto energyTolerance = relativeToleranceAsPrecisionDependentUlp(
- energyMagnitude, energyUlpToleranceFactor * c_splineModuliSinglePrecisionUlps,
+ energyMagnitude,
+ energyUlpToleranceFactor * c_splineModuliSinglePrecisionUlps,
energyUlpToleranceFactor * splineModuliDoublePrecisionUlps);
TestReferenceChecker energyChecker(checker);
energyChecker.setDefaultTolerance(energyTolerance);
// TODO This factor is arbitrary, do a proper error-propagation analysis
uint64_t virialUlpToleranceFactor = energyUlpToleranceFactor * 2;
auto virialTolerance = relativeToleranceAsPrecisionDependentUlp(
- virialMagnitude, virialUlpToleranceFactor * c_splineModuliSinglePrecisionUlps,
+ virialMagnitude,
+ virialUlpToleranceFactor * c_splineModuliSinglePrecisionUlps,
virialUlpToleranceFactor * splineModuliDoublePrecisionUlps);
TestReferenceChecker virialChecker(
checker.checkCompound("Matrix", "Virial"));
const auto c_inputMethods = ::testing::Values(PmeSolveAlgorithm::Coulomb, PmeSolveAlgorithm::LennardJones);
//! Instantiation of the PME solving test
-INSTANTIATE_TEST_CASE_P(SaneInput,
- PmeSolveTest,
- ::testing::Combine(c_inputBoxes,
- c_inputGridSizes,
- c_inputGrids,
- c_inputEpsilon_r,
- c_inputEwaldCoeff_q,
- c_inputEwaldCoeff_lj,
- c_inputMethods));
+INSTANTIATE_TEST_SUITE_P(SaneInput,
+ PmeSolveTest,
+ ::testing::Combine(c_inputBoxes,
+ c_inputGridSizes,
+ c_inputGrids,
+ c_inputEpsilon_r,
+ c_inputEwaldCoeff_q,
+ c_inputEwaldCoeff_lj,
+ c_inputMethods));
//! A few more instances to check that different ewaldCoeff_q actually affects results of the Coulomb solver
-INSTANTIATE_TEST_CASE_P(DifferentEwaldCoeffQ,
- PmeSolveTest,
- ::testing::Combine(c_inputBoxes,
- c_inputGridSizes,
- c_inputGrids,
- c_inputEpsilon_r,
- ::testing::Values(0.4),
- c_inputEwaldCoeff_lj,
- ::testing::Values(PmeSolveAlgorithm::Coulomb)));
+INSTANTIATE_TEST_SUITE_P(DifferentEwaldCoeffQ,
+ PmeSolveTest,
+ ::testing::Combine(c_inputBoxes,
+ c_inputGridSizes,
+ c_inputGrids,
+ c_inputEpsilon_r,
+ ::testing::Values(0.4),
+ c_inputEwaldCoeff_lj,
+ ::testing::Values(PmeSolveAlgorithm::Coulomb)));
//! A few more instances to check that different ewaldCoeff_lj actually affects results of the Lennard-Jones solver.
//! The value has to be approximately larger than 1 / (box dimensions) to have a meaningful output grid.
//! Previous value of 0.3 caused one of the grid cells to be less or greater than GMX_FLOAT_MIN, depending on the architecture.
-INSTANTIATE_TEST_CASE_P(DifferentEwaldCoeffLJ,
- PmeSolveTest,
- ::testing::Combine(c_inputBoxes,
- c_inputGridSizes,
- c_inputGrids,
- c_inputEpsilon_r,
- c_inputEwaldCoeff_q,
- ::testing::Values(2.35),
- ::testing::Values(PmeSolveAlgorithm::LennardJones)));
+INSTANTIATE_TEST_SUITE_P(DifferentEwaldCoeffLJ,
+ PmeSolveTest,
+ ::testing::Combine(c_inputBoxes,
+ c_inputGridSizes,
+ c_inputGrids,
+ c_inputEpsilon_r,
+ c_inputEwaldCoeff_q,
+ ::testing::Values(2.35),
+ ::testing::Values(PmeSolveAlgorithm::LennardJones)));
//! A few more instances to check that different epsilon_r actually affects results of all solvers
-INSTANTIATE_TEST_CASE_P(DifferentEpsilonR,
- PmeSolveTest,
- ::testing::Combine(c_inputBoxes,
- c_inputGridSizes,
- c_inputGrids,
- testing::Values(1.9),
- c_inputEwaldCoeff_q,
- c_inputEwaldCoeff_lj,
- c_inputMethods));
+INSTANTIATE_TEST_SUITE_P(DifferentEpsilonR,
+ PmeSolveTest,
+ ::testing::Combine(c_inputBoxes,
+ c_inputGridSizes,
+ c_inputGrids,
+ testing::Values(1.9),
+ c_inputEwaldCoeff_q,
+ c_inputEwaldCoeff_lj,
+ c_inputMethods));
} // namespace
} // namespace test
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff