The default nstlist value in tests is set to 8. This is appropriate for
NormalIntegrators/MdrunNoAppendContinuationIsExact tests, which do the
restart after 8 steps, so the "full" trajectory and the "restarted"
trajectory update their lists at the same time. However, pairlist tuning
often increases the nstlist value, which might affect the "full" run.
Here, we force the nstlist to be half the nsteps for the "full" run by
setting it via CLI option.
EXPECT_EQ(0, runner->callGrompp(caller));
}
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
// 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;
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->useStringAsMdpFile(prepareMdpFileContents(firstPartMdpFieldValues));
runner->tprFileName_ = firstPartRunTprFileName;
EXPECT_EQ(0, runner->callGrompp(caller));
runner->edrFileName_ = fullRunEdrFileName;
CommandLine fullRunCaller;
fullRunCaller.append("mdrun");
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));
}
ASSERT_EQ(0, runner->callMdrun(fullRunCaller));
}