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;
}
SCOPED_TRACE(
formatString("Comparing normal and two-part run of simulation '%s' "
"with integrator '%s'",
- simulationName.c_str(), integrator.c_str()));
+ simulationName.c_str(),
+ integrator.c_str()));
- auto mdpFieldValues = prepareMdpFieldValues(simulationName.c_str(), integrator.c_str(),
- temperatureCoupling.c_str(), pressureCoupling.c_str());
+ auto mdpFieldValues = prepareMdpFieldValues(simulationName.c_str(),
+ integrator.c_str(),
+ temperatureCoupling.c_str(),
+ pressureCoupling.c_str());
// 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);
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