/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2018,2019,2020, by the GROMACS development team, led by
+ * Copyright (c) 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.
fprintf(stdout,
"Test system '%s' cannot run with %d ranks.\n"
"The supported numbers are: %s\n",
- simulationName.c_str(), numRanksAvailable,
+ simulationName.c_str(),
+ numRanksAvailable,
reportNumbersOfPpRanksSupported(simulationName).c_str());
return;
}
EXPECT_EQ(0, runner->callGrompp(caller));
}
+ const std::string splitPoint = std::to_string(std::stoi(mdpFieldValues.at("nsteps")) / 2);
+
// prepare the .tpr file for the first part of the two-part run
{
// TODO evolve grompp to report the number of warnings issued, so
caller.addOption("-maxwarn", maxWarningsTolerated);
runner->useTopGroAndNdxFromDatabase(simulationName);
auto firstPartMdpFieldValues = mdpFieldValues;
- firstPartMdpFieldValues["nsteps"] = std::to_string(std::stoi(mdpFieldValues.at("nsteps")) / 2);
+ firstPartMdpFieldValues["nsteps"] = splitPoint;
runner->useStringAsMdpFile(prepareMdpFileContents(firstPartMdpFieldValues));
runner->tprFileName_ = firstPartRunTprFileName;
EXPECT_EQ(0, runner->callGrompp(caller));
runner->edrFileName_ = fullRunEdrFileName;
CommandLine fullRunCaller;
fullRunCaller.append("mdrun");
+ /* Force neighborlist update at the beginning of the second half of the trajectory.
+ * Doing so through CLI options prevents pairlist tuning from changing it. */
+ fullRunCaller.addOption("-nstlist", splitPoint);
ASSERT_EQ(0, runner->callMdrun(fullRunCaller));
}
* \todo Add FEP case. */
class MdrunNoAppendContinuationIsExact :
public MdrunTestFixture,
- public ::testing::WithParamInterface<std::tuple<std::string, std::string, std::string, std::string>>
+ public ::testing::WithParamInterface<std::tuple<std::string, std::string, std::string, std::string, MdpParameterDatabase>>
{
public:
//! Constructor
TEST_P(MdrunNoAppendContinuationIsExact, WithinTolerances)
{
- auto params = GetParam();
- auto simulationName = std::get<0>(params);
- auto integrator = std::get<1>(params);
- auto temperatureCoupling = std::get<2>(params);
- auto pressureCoupling = std::get<3>(params);
+ auto params = GetParam();
+ auto simulationName = std::get<0>(params);
+ auto integrator = std::get<1>(params);
+ auto temperatureCoupling = std::get<2>(params);
+ auto pressureCoupling = std::get<3>(params);
+ auto additionalMdpParameters = std::get<4>(params);
// Check for unimplemented functionality
// TODO: Update this as modular simulator gains functionality
SCOPED_TRACE(
formatString("Comparing normal and two-part run of simulation '%s' "
"with integrator '%s'",
- simulationName.c_str(), integrator.c_str()));
-
- auto mdpFieldValues = prepareMdpFieldValues(simulationName.c_str(), integrator.c_str(),
- temperatureCoupling.c_str(), pressureCoupling.c_str());
+ simulationName.c_str(),
+ integrator.c_str()));
+
+ auto mdpFieldValues = prepareMdpFieldValues(simulationName.c_str(),
+ integrator.c_str(),
+ temperatureCoupling.c_str(),
+ pressureCoupling.c_str(),
+ additionalMdpParameters);
// The exact lambda state choice is unimportant, so long as there
// is one when using an FEP input.
- mdpFieldValues["other"] += formatString("\ninit-lambda-state = %d", 3);
- mdpFieldValues["nsteps"] = "16";
+ mdpFieldValues["init-lambda-state"] = "3";
+ mdpFieldValues["nsteps"] = "16";
- // Forces on GPUs are generally not reproducible enough for a tight
- // tolerance. Similarly, the propagation of sd and bd are not as
+ // Forces and update on GPUs are generally not reproducible enough for a tight
+ // tolerance. Similarly, the propagation of bd is not as
// reproducible as the others. So we use several ULP tolerance
// in all cases. This is looser than needed e.g. for md and md-vv
// with forces on CPUs, but there is no real risk of a bug with
// those propagators that would only be caught with a tighter
// tolerance in this particular test.
- int ulpToleranceInMixed = 32;
+ int ulpToleranceInMixed = 128;
int ulpToleranceInDouble = 64;
if (integrator == "bd")
{
if (temperatureCoupling != "no" || pressureCoupling != "no")
{
- energyTermsToCompare.insert({ interaction_function[F_ECONSERVED].longname,
- relativeToleranceAsPrecisionDependentUlp(
- 10.0, ulpToleranceInMixed, ulpToleranceInDouble) });
+ if (simulationName == "alanine_vacuo")
+ {
+ // This is slightly less reproducible
+ energyTermsToCompare.insert({ interaction_function[F_ECONSERVED].longname,
+ relativeToleranceAsPrecisionDependentUlp(
+ 10.0, ulpToleranceInMixed * 2, ulpToleranceInDouble) });
+ }
+ else
+ {
+ energyTermsToCompare.insert({ interaction_function[F_ECONSERVED].longname,
+ relativeToleranceAsPrecisionDependentUlp(
+ 10.0, ulpToleranceInMixed, ulpToleranceInDouble) });
+ }
}
if (pressureCoupling == "parrinello-rahman")
{
- energyTermsToCompare.insert(
- { "Box-Vel-XX", relativeToleranceAsPrecisionDependentUlp(1e-12, ulpToleranceInMixed,
- ulpToleranceInDouble) });
- energyTermsToCompare.insert(
- { "Box-Vel-YY", relativeToleranceAsPrecisionDependentUlp(1e-12, ulpToleranceInMixed,
- ulpToleranceInDouble) });
- energyTermsToCompare.insert(
- { "Box-Vel-ZZ", relativeToleranceAsPrecisionDependentUlp(1e-12, ulpToleranceInMixed,
- ulpToleranceInDouble) });
+ energyTermsToCompare.insert({ "Box-Vel-XX",
+ relativeToleranceAsPrecisionDependentUlp(
+ 1e-12, ulpToleranceInMixed, ulpToleranceInDouble) });
+ energyTermsToCompare.insert({ "Box-Vel-YY",
+ relativeToleranceAsPrecisionDependentUlp(
+ 1e-12, ulpToleranceInMixed, ulpToleranceInDouble) });
+ energyTermsToCompare.insert({ "Box-Vel-ZZ",
+ relativeToleranceAsPrecisionDependentUlp(
+ 1e-12, ulpToleranceInMixed, ulpToleranceInDouble) });
}
int numWarningsToTolerate = 1;
- runTest(&fileManager_, &runner_, simulationName, numWarningsToTolerate, mdpFieldValues,
- energyTermsToCompare);
+ runTest(&fileManager_, &runner_, simulationName, numWarningsToTolerate, mdpFieldValues, energyTermsToCompare);
}
// TODO The time for OpenCL kernel compilation means these tests time
// tests can run in such configurations.
#if !GMX_GPU_OPENCL
-INSTANTIATE_TEST_CASE_P(
+INSTANTIATE_TEST_SUITE_P(
NormalIntegrators,
MdrunNoAppendContinuationIsExact,
::testing::Combine(::testing::Values("argon12", "spc2", "alanine_vsite_vacuo"),
::testing::Values("md", "md-vv", "bd", "sd"),
::testing::Values("no"),
- ::testing::Values("no")));
+ ::testing::Values("no"),
+ ::testing::Values(MdpParameterDatabase::Default)));
-INSTANTIATE_TEST_CASE_P(NormalIntegratorsWithFEP,
- MdrunNoAppendContinuationIsExact,
- ::testing::Combine(::testing::Values("nonanol_vacuo"),
- ::testing::Values("md", "md-vv", "bd", "sd"),
- ::testing::Values("no"),
- ::testing::Values("no")));
+INSTANTIATE_TEST_SUITE_P(NormalIntegratorsWithFEP,
+ MdrunNoAppendContinuationIsExact,
+ ::testing::Combine(::testing::Values("nonanol_vacuo"),
+ ::testing::Values("md", "md-vv", "bd", "sd"),
+ ::testing::Values("no"),
+ ::testing::Values("no"),
+ ::testing::Values(MdpParameterDatabase::Default)));
-INSTANTIATE_TEST_CASE_P(
+INSTANTIATE_TEST_SUITE_P(
NVT,
MdrunNoAppendContinuationIsExact,
::testing::Combine(::testing::Values("argon12"),
::testing::Values("md", "md-vv"),
::testing::Values("berendsen", "v-rescale", "nose-hoover"),
- ::testing::Values("no")));
+ ::testing::Values("no"),
+ ::testing::Values(MdpParameterDatabase::Default)));
-INSTANTIATE_TEST_CASE_P(
+INSTANTIATE_TEST_SUITE_P(
NPH,
MdrunNoAppendContinuationIsExact,
::testing::Combine(::testing::Values("argon12"),
::testing::Values("md", "md-vv"),
::testing::Values("no"),
- ::testing::Values("berendsen", "parrinello-rahman", "C-rescale")));
+ ::testing::Values("berendsen", "parrinello-rahman", "C-rescale"),
+ ::testing::Values(MdpParameterDatabase::Default)));
-INSTANTIATE_TEST_CASE_P(
+INSTANTIATE_TEST_SUITE_P(
NPT,
MdrunNoAppendContinuationIsExact,
::testing::Combine(::testing::Values("argon12"),
::testing::Values("md", "md-vv"),
::testing::Values("berendsen", "v-rescale", "nose-hoover"),
- ::testing::Values("berendsen", "parrinello-rahman", "C-rescale")));
-
-INSTANTIATE_TEST_CASE_P(MTTK,
- MdrunNoAppendContinuationIsExact,
- ::testing::Combine(::testing::Values("argon12"),
- ::testing::Values("md-vv"),
- ::testing::Values("nose-hoover"),
- ::testing::Values("mttk")));
-
+ ::testing::Values("berendsen", "parrinello-rahman", "C-rescale"),
+ ::testing::Values(MdpParameterDatabase::Default)));
+
+INSTANTIATE_TEST_SUITE_P(MTTK,
+ MdrunNoAppendContinuationIsExact,
+ ::testing::Combine(::testing::Values("argon12"),
+ ::testing::Values("md-vv"),
+ ::testing::Values("nose-hoover"),
+ ::testing::Values("mttk"),
+ ::testing::Values(MdpParameterDatabase::Default)));
+
+INSTANTIATE_TEST_SUITE_P(Pull,
+ MdrunNoAppendContinuationIsExact,
+ ::testing::Combine(::testing::Values("spc2"),
+ ::testing::Values("md", "md-vv"),
+ ::testing::Values("no"),
+ ::testing::Values("no"),
+ ::testing::Values(MdpParameterDatabase::Pull)));
+
+INSTANTIATE_TEST_SUITE_P(Awh,
+ MdrunNoAppendContinuationIsExact,
+ ::testing::Combine(::testing::Values("alanine_vacuo"),
+ ::testing::Values("md", "md-vv"),
+ ::testing::Values("v-rescale"),
+ ::testing::Values("no"),
+ ::testing::Values(MdpParameterDatabase::Awh)));
+
+#else
+GTEST_ALLOW_UNINSTANTIATED_PARAMETERIZED_TEST(MdrunNoAppendContinuationIsExact);
#endif
} // namespace
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff