{ { { "ref-t", "80" } },
{ // TODO This test case is not currently used, so we
// have not tested which rank counts work.
- 1, 2, 3, 4, 5, 6, 7, 8, 9 } } },
+ 1,
+ 2,
+ 3,
+ 4,
+ 5,
+ 6,
+ 7,
+ 8,
+ 9 } } },
// Simple system with 2 nearby water molecules
{ "spc2",
{ {},
{ // TODO This test case is not currently used, so we
// have not tested which rank counts work.
- 1, 2, 3, 4, 5, 6, 7, 8, 9 } } },
+ 1,
+ 2,
+ 3,
+ 4,
+ 5,
+ 6,
+ 7,
+ 8,
+ 9 } } },
// Simple system with 216 water molecules, condensed phase
{ "spc216",
{ {},
{
// TODO This test case is not currently used, so we
// have not tested which rank counts work.
- 1, 2, 3, 4, 5, 6, 7, 8, 9 // TODO tpi test
+ 1,
+ 2,
+ 3,
+ 4,
+ 5,
+ 6,
+ 7,
+ 8,
+ 9 // TODO tpi test
} } },
// Capped alanine peptide in vacuo with virtual sites
{ "alanine_vsite_vacuo",
{ { { "constraints", "all-bonds" }, { "compressibility", "5e-10" }, { "tau-p", "1000" } },
{ // TODO This test case is not currently used, so we
// have not tested which rank counts work.
- 1, 2, 3, 4, 5, 6, 7, 8, 9 } } },
+ 1,
+ 2,
+ 3,
+ 4,
+ 5,
+ 6,
+ 7,
+ 8,
+ 9 } } },
// Zwitterionic glycine in vacuo
{ "glycine_vacuo", { { { "constraints", "h-bonds" } }, { 1, 2, 3, 4, 5, 6, 7, 8, 9 } } },
// Zwitterionic glycine in vacuo, without constraints
std::string reportNumbersOfPpRanksSupported(const std::string& simulationName)
{
const auto& possibleNumbers = mdpFileValueDatabase_g.at(simulationName).validPpRankCounts;
- return formatAndJoin(std::begin(possibleNumbers), std::end(possibleNumbers), ",",
- StringFormatter("%d"));
+ return formatAndJoin(
+ std::begin(possibleNumbers), std::end(possibleNumbers), ",", StringFormatter("%d"));
}
MdpFieldValues prepareMdpFieldValues(const std::string& simulationName,
comm-mode = %s
nstcomm = %s
%s)",
- mdpFieldValues.at("coulombtype").c_str(), mdpFieldValues.at("rcoulomb").c_str(),
- mdpFieldValues.at("vdwtype").c_str(), mdpFieldValues.at("rvdw").c_str(),
- mdpFieldValues.at("nsteps").c_str(), mdpFieldValues.at("nstenergy").c_str(),
- mdpFieldValues.at("nstxout").c_str(), mdpFieldValues.at("nstvout").c_str(),
- mdpFieldValues.at("nstfout").c_str(), mdpFieldValues.at("nstxout-compressed").c_str(),
- mdpFieldValues.at("nstdhdl").c_str(), mdpFieldValues.at("integrator").c_str(),
- mdpFieldValues.at("tcoupl").c_str(), mdpFieldValues.at("nsttcouple").c_str(),
- mdpFieldValues.at("ref-t").c_str(), mdpFieldValues.at("pcoupl").c_str(),
- mdpFieldValues.at("nstpcouple").c_str(), mdpFieldValues.at("tau-p").c_str(),
- mdpFieldValues.at("compressibility").c_str(), mdpFieldValues.at("constraints").c_str(),
- mdpFieldValues.at("nstcalcenergy").c_str(), mdpFieldValues.at("comm-mode").c_str(),
- mdpFieldValues.at("nstcomm").c_str(), mdpFieldValues.at("other").c_str());
+ mdpFieldValues.at("coulombtype").c_str(),
+ mdpFieldValues.at("rcoulomb").c_str(),
+ mdpFieldValues.at("vdwtype").c_str(),
+ mdpFieldValues.at("rvdw").c_str(),
+ mdpFieldValues.at("nsteps").c_str(),
+ mdpFieldValues.at("nstenergy").c_str(),
+ mdpFieldValues.at("nstxout").c_str(),
+ mdpFieldValues.at("nstvout").c_str(),
+ mdpFieldValues.at("nstfout").c_str(),
+ mdpFieldValues.at("nstxout-compressed").c_str(),
+ mdpFieldValues.at("nstdhdl").c_str(),
+ mdpFieldValues.at("integrator").c_str(),
+ mdpFieldValues.at("tcoupl").c_str(),
+ mdpFieldValues.at("nsttcouple").c_str(),
+ mdpFieldValues.at("ref-t").c_str(),
+ mdpFieldValues.at("pcoupl").c_str(),
+ mdpFieldValues.at("nstpcouple").c_str(),
+ mdpFieldValues.at("tau-p").c_str(),
+ mdpFieldValues.at("compressibility").c_str(),
+ mdpFieldValues.at("constraints").c_str(),
+ mdpFieldValues.at("nstcalcenergy").c_str(),
+ mdpFieldValues.at("comm-mode").c_str(),
+ mdpFieldValues.at("nstcomm").c_str(),
+ mdpFieldValues.at("other").c_str());
}
} // namespace test