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37 * \brief End-to-end tests checking sanity of results of simulations
38 * containing constant acceleration groups
40 * \author Berk Hess <hess@kth.se>
41 * \ingroup module_mdrun_integration_tests
47 #include "gromacs/topology/ifunc.h"
48 #include "gromacs/utility/stringutil.h"
50 #include "testutils/mpitest.h"
51 #include "testutils/simulationdatabase.h"
52 #include "testutils/testmatchers.h"
54 #include "moduletest.h"
55 #include "simulatorcomparison.h"
56 #include "trajectoryreader.h"
62 /*! \brief Test fixture checking the velocities of aomts
64 * This tests that velocities of non-accelerated atoms are zero
65 * and that velocities of accelarated atoms match acceleration*time.
66 * This code assumes the first half the atoms are non-accelerated
67 * and the second half are accelerated
69 using AccelerationGroupTestParams = std::tuple<std::string, std::string>;
70 class AccelerationGroupTest :
71 public MdrunTestFixture,
72 public ::testing::WithParamInterface<AccelerationGroupTestParams>
75 //! Check that the velocities are zero or accelerated
76 static void checkVelocities(const std::string& trajectoryName,
77 const RVec acceleration,
78 const FloatingPointTolerance& tolerance)
80 const size_t c_groupSize = 3;
82 const std::vector<RVec> zeroVelocities(c_groupSize, RVec{ 0, 0, 0 });
84 TrajectoryFrameReader trajectoryFrameReader(trajectoryName);
85 while (trajectoryFrameReader.readNextFrame())
87 const auto frame = trajectoryFrameReader.frame();
88 GMX_RELEASE_ASSERT(frame.v().size() == 2 * c_groupSize,
89 "Expect velocities for both atom groups");
91 const RVec referenceVelocity = real(frame.time()) * acceleration;
92 const std::vector<RVec> referenceVelocities(c_groupSize, referenceVelocity);
94 SCOPED_TRACE("Checking velocities of non-accelerated atoms");
95 ArrayRef<const RVec> nonAcceleratedVelocities = frame.v().subArray(0, c_groupSize);
96 EXPECT_THAT(nonAcceleratedVelocities, Pointwise(RVecEq(tolerance), zeroVelocities));
98 SCOPED_TRACE("Checking velocities of accelerated atoms");
99 ArrayRef<const RVec> acceleratedVelocities = frame.v().subArray(c_groupSize, c_groupSize);
100 EXPECT_THAT(acceleratedVelocities, Pointwise(RVecEq(tolerance), referenceVelocities));
105 TEST_P(AccelerationGroupTest, WithinTolerances)
107 const auto& params = GetParam();
108 const auto& integrator = std::get<0>(params);
109 const auto& tcoupling = std::get<1>(params);
110 const auto& simulationName = "spc2";
113 auto mdpFieldValues = prepareMdpFieldValues(simulationName, integrator, tcoupling, "no");
114 mdpFieldValues["nsteps"] = "8";
115 mdpFieldValues["dt"] = "0.002";
116 mdpFieldValues["nstxout"] = "0";
117 mdpFieldValues["nstvout"] = "8";
118 mdpFieldValues["nstfout"] = "0";
119 mdpFieldValues["comm-mode"] = "none";
120 // The two groups will not see each other when the cut-off is 0.9 nm
121 mdpFieldValues["coulombtype"] = "reaction-field";
122 mdpFieldValues["rcoulomb"] = "0.8";
123 mdpFieldValues["rvdw"] = "0.8";
124 mdpFieldValues["verlet-buffer-tolerance"] = "-1";
125 mdpFieldValues["rlist"] = "0.9";
126 // Couple the (non-)accelerated groups separately, so their velocties are independent
127 mdpFieldValues["tc-grps"] = "firstWaterMolecule secondWaterMolecule";
128 mdpFieldValues["ref-t"] = "0.001 0.001";
129 // Use weak coupling so we can check vecolities of atoms with a tight tolerance
130 mdpFieldValues["tau-t"] = "10.0 10.0";
131 const RVec c_acceleration = { 2.0, 3.0, 1.5 };
132 mdpFieldValues["acc-grps"] = "secondWaterMolecule";
133 mdpFieldValues["accelerate"] = "2.0 3.0 1.5";
134 // Set initial velocities to zero
135 mdpFieldValues["gen-vel"] = "yes";
136 mdpFieldValues["gen-temp"] = "0";
139 runner_.useTopGroAndNdxFromDatabase(simulationName);
140 runner_.useStringAsMdpFile(prepareMdpFileContents(mdpFieldValues));
145 // T-coupling causes changes in the velocities up to 1e-4
146 auto tolerance = absoluteTolerance((GMX_DOUBLE && tcoupling == "no") ? 1e-10 : 1e-4);
148 // Check the velocities of the non-accelerated and accelerated groups
149 checkVelocities(runner_.fullPrecisionTrajectoryFileName_, c_acceleration, tolerance);
152 // The v-rescale case check that Ekin computation and temperature coupling
153 // can be performed independently for atoms groups, so the accelerations
154 // are not affected. This can be useful in practice.
155 INSTANTIATE_TEST_SUITE_P(AccelerationWorks,
156 AccelerationGroupTest,
157 ::testing::Combine(::testing::Values("md", "md-vv"),
158 ::testing::Values("no", "v-rescale")));
160 } // namespace gmx::test