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38 * Tests for the mdrun -rerun functionality
40 * \author Mark Abraham <mark.j.abraham@gmail.com>
41 * \ingroup module_mdrun_integration_tests
47 #include "gromacs/topology/ifunc.h"
48 #include "gromacs/trajectory/energyframe.h"
49 #include "gromacs/utility/stringutil.h"
51 #include "simulatorcomparison.h"
59 /*! \brief Test fixture base for mdrun -rerun
61 * This test ensures mdrun can run a simulation, writing a trajectory
62 * and matching energies, and reproduce the same energies from a rerun
63 * to within a tight tolerance. It says nothing about whether a rerun
64 * can reproduce energies from a trajectory generated with older code,
65 * since that is not a useful property. Whether mdrun produced correct
66 * energies then and now needs different kinds of testing, but if
67 * true, this test ensures the rerun has the expected property.
69 * The limitations of mdrun and its output means that reproducing the
70 * same energies is currently only meaningful for integration without
71 * thermostats or barostats, however the present form of the test
72 * infrastructure has in-principle support for such, if that is ever
75 * We should also not compare pressure, because with constraints the
76 * non-search steps need a much larger tolerance, and per Redmine 1868
77 * we should stop computing pressure in reruns anyway.
79 * Similarly, per 1868, in the present implementation the kinetic
80 * energy quantities are not generally reproducible, either.
82 * The choices for tolerance are arbitrary but sufficient. Rerun does
83 * pair search every frame, so it cannot in general exactly reproduce
84 * quantities from a normal run, because the accumulation order
85 * differs. (Nor does it reproduce pair-search frames exactly,
87 class MdrunRerunTest :
88 public MdrunTestFixture,
89 public ::testing::WithParamInterface<std::tuple<std::string, std::string>>
92 //! Trajectory components to compare
93 static const TrajectoryFrameMatchSettings trajectoryMatchSettings;
96 // Compare box, positions and forces, but not velocities
97 // (velocities are ignored in reruns)
98 const TrajectoryFrameMatchSettings MdrunRerunTest::trajectoryMatchSettings = {
102 ComparisonConditions::MustCompare,
103 ComparisonConditions::NoComparison,
104 ComparisonConditions::MustCompare
107 TEST_P(MdrunRerunTest, WithinTolerances)
109 auto params = GetParam();
110 auto simulationName = std::get<0>(params);
111 auto integrator = std::get<1>(params);
113 formatString("Comparing normal and rerun of simulation '%s' "
114 "with integrator '%s'",
115 simulationName.c_str(), integrator.c_str()));
117 auto mdpFieldValues =
118 prepareMdpFieldValues(simulationName.c_str(), integrator.c_str(), "no", "no");
120 // bd is much less reproducible in a rerun than the other integrators
121 const int toleranceScaleFactor = (integrator == "bd") ? 2 : 1;
122 EnergyTermsToCompare energyTermsToCompare{ {
123 { interaction_function[F_EPOT].longname,
124 relativeToleranceAsPrecisionDependentUlp(10.0, 24 * toleranceScaleFactor,
125 40 * toleranceScaleFactor) },
128 // Specify how trajectory frame matching must work
129 TrajectoryComparison trajectoryComparison{ trajectoryMatchSettings,
130 TrajectoryComparison::s_defaultTrajectoryTolerances };
132 int numWarningsToTolerate = 0;
133 executeRerunTest(&fileManager_, &runner_, simulationName, numWarningsToTolerate, mdpFieldValues,
134 energyTermsToCompare, trajectoryComparison);
137 // TODO The time for OpenCL kernel compilation means these tests time
138 // out. Once that compilation is cached for the whole process, these
139 // tests can run in such configurations.
140 #if GMX_GPU != GMX_GPU_OPENCL
141 INSTANTIATE_TEST_CASE_P(
142 NormalMdrunIsReproduced,
144 ::testing::Combine(::testing::Values("argon12", "tip3p5", "alanine_vsite_vacuo"),
145 ::testing::Values("md", "md-vv", "bd", "sd")));
147 INSTANTIATE_TEST_CASE_P(
148 DISABLED_NormalMdrunIsReproduced,
150 ::testing::Combine(::testing::Values("argon12", "tip3p5", "alanine_vsite_vacuo"),
151 ::testing::Values("md", "md-vv", "bd", "sd")));
154 class MdrunRerunFreeEnergyTest :
155 public MdrunTestFixture,
156 public ::testing::WithParamInterface<std::tuple<std::string, std::string, int>>
160 TEST_P(MdrunRerunFreeEnergyTest, WithinTolerances)
162 auto params = GetParam();
163 auto simulationName = std::get<0>(params);
164 auto integrator = std::get<1>(params);
165 auto initLambdaState = std::get<2>(params);
167 formatString("Comparing normal and rerun of simulation '%s' "
168 "with integrator '%s' for initial lambda state %d",
169 simulationName.c_str(), integrator.c_str(), initLambdaState));
171 auto mdpFieldValues =
172 prepareMdpFieldValues(simulationName.c_str(), integrator.c_str(), "no", "no");
173 mdpFieldValues["other"] += formatString("\ninit-lambda-state = %d", initLambdaState);
175 EnergyTermsToCompare energyTermsToCompare{
176 { { interaction_function[F_EPOT].longname, relativeToleranceAsPrecisionDependentUlp(10.0, 24, 32) },
177 { interaction_function[F_DVDL_COUL].longname, relativeToleranceAsPrecisionDependentUlp(1.0, 8, 8) },
178 { interaction_function[F_DVDL_VDW].longname, relativeToleranceAsPrecisionDependentUlp(1.0, 8, 8) },
179 { interaction_function[F_DVDL_BONDED].longname,
180 relativeToleranceAsPrecisionDependentUlp(1.0, 8, 8) },
181 { interaction_function[F_DVDL_RESTRAINT].longname,
182 relativeToleranceAsPrecisionDependentUlp(1.0, 8, 8) } }
185 // Specify how trajectory frame matching must work
186 TrajectoryComparison trajectoryComparison{ MdrunRerunTest::trajectoryMatchSettings,
187 TrajectoryComparison::s_defaultTrajectoryTolerances };
189 // The md integrator triggers a warning for nearly decoupled
190 // states, which we need to suppress. TODO sometimes?
191 int numWarningsToTolerate = (integrator == "md") ? 1 : 0;
192 executeRerunTest(&fileManager_, &runner_, simulationName, numWarningsToTolerate, mdpFieldValues,
193 energyTermsToCompare, trajectoryComparison);
196 // TODO The time for OpenCL kernel compilation means these tests time
197 // out. Once that compilation is cached for the whole process, these
198 // tests can run in such configurations.
199 #if GMX_GPU != GMX_GPU_OPENCL
200 INSTANTIATE_TEST_CASE_P(MdrunIsReproduced,
201 MdrunRerunFreeEnergyTest,
202 ::testing::Combine(::testing::Values("nonanol_vacuo"),
203 ::testing::Values("md", "md-vv", "sd"),
204 ::testing::Range(0, 11)));
206 INSTANTIATE_TEST_CASE_P(DISABLED_MdrunIsReproduced,
207 MdrunRerunFreeEnergyTest,
208 ::testing::Combine(::testing::Values("nonanol_vacuo"),
209 ::testing::Values("md", "md-vv", "sd"),
210 ::testing::Range(0, 11)));