class NonbondedBenchmark : public ICommandLineOptionsModule
{
- public:
- NonbondedBenchmark()
- {}
-
- // From ICommandLineOptionsModule
- void init(CommandLineModuleSettings * /*settings*/) override
- {
- }
- void initOptions(IOptionsContainer *options,
- ICommandLineOptionsModuleSettings *settings) override;
- void optionsFinished() override;
- int run() override;
- private:
- int sizeFactor_ = 1;
- Nbnxm::KernelBenchOptions benchmarkOptions_;
+public:
+ NonbondedBenchmark() {}
+
+ // From ICommandLineOptionsModule
+ void init(CommandLineModuleSettings* /*settings*/) override {}
+ void initOptions(IOptionsContainer* options, ICommandLineOptionsModuleSettings* settings) override;
+ void optionsFinished() override;
+ int run() override;
+
+private:
+ int sizeFactor_ = 1;
+ Nbnxm::KernelBenchOptions benchmarkOptions_;
};
-void NonbondedBenchmark::initOptions(IOptionsContainer *options,
- ICommandLineOptionsModuleSettings *settings)
+void NonbondedBenchmark::initOptions(IOptionsContainer* options, ICommandLineOptionsModuleSettings* settings)
{
- std::vector<const char *> desc = {
+ std::vector<const char*> desc = {
"[THISMODULE] runs benchmarks for one or more so-called Nbnxm",
"non-bonded pair kernels. The non-bonded pair kernels are",
"the most compute intensive part of MD simulations",
settings->setHelpText(desc);
- const char *const cNbnxmSimdStrings[] = {
- "auto", "no", "4xm", "2xmm"
- };
- const char *const cCombRuleStrings[] = {
- "geometric", "lb", "none"
- };
- const char *const cCoulombTypeStrings[] = {
- "ewald", "reaction-field"
- };
+ const char* const cNbnxmSimdStrings[] = { "auto", "no", "4xm", "2xmm" };
+ const char* const cCombRuleStrings[] = { "geometric", "lb", "none" };
+ const char* const cCoulombTypeStrings[] = { "ewald", "reaction-field" };
- options->addOption(IntegerOption("size")
- .store(&sizeFactor_)
- .description("The system size is 3000 atoms times this value"));
- options->addOption(IntegerOption("nt")
- .store(&benchmarkOptions_.numThreads)
- .description("The number of OpenMP threads to use"));
+ options->addOption(
+ IntegerOption("size").store(&sizeFactor_).description("The system size is 3000 atoms times this value"));
+ options->addOption(
+ IntegerOption("nt").store(&benchmarkOptions_.numThreads).description("The number of OpenMP threads to use"));
options->addOption(EnumOption<Nbnxm::BenchMarkKernels>("simd")
- .store(&benchmarkOptions_.nbnxmSimd)
- .enumValue(cNbnxmSimdStrings)
- .description("SIMD type, auto runs all supported SIMD setups or no SIMD when SIMD is not supported"));
+ .store(&benchmarkOptions_.nbnxmSimd)
+ .enumValue(cNbnxmSimdStrings)
+ .description("SIMD type, auto runs all supported SIMD setups or no "
+ "SIMD when SIMD is not supported"));
options->addOption(EnumOption<Nbnxm::BenchMarkCoulomb>("coulomb")
- .store(&benchmarkOptions_.coulombType)
- .enumValue(cCoulombTypeStrings)
- .description("The functional form for the Coulomb interactions"));
- options->addOption(BooleanOption("table")
- .store(&benchmarkOptions_.useTabulatedEwaldCorr)
- .description("Use lookup table for Ewald correction instead of analytical"));
+ .store(&benchmarkOptions_.coulombType)
+ .enumValue(cCoulombTypeStrings)
+ .description("The functional form for the Coulomb interactions"));
+ options->addOption(
+ BooleanOption("table")
+ .store(&benchmarkOptions_.useTabulatedEwaldCorr)
+ .description("Use lookup table for Ewald correction instead of analytical"));
options->addOption(EnumOption<Nbnxm::BenchMarkCombRule>("combrule")
- .store(&benchmarkOptions_.ljCombinationRule)
- .enumValue(cCombRuleStrings)
- .description("The LJ combination rule"));
+ .store(&benchmarkOptions_.ljCombinationRule)
+ .enumValue(cCombRuleStrings)
+ .description("The LJ combination rule"));
options->addOption(BooleanOption("halflj")
- .store(&benchmarkOptions_.useHalfLJOptimization)
- .description("Use optimization for LJ on half of the atoms"));
+ .store(&benchmarkOptions_.useHalfLJOptimization)
+ .description("Use optimization for LJ on half of the atoms"));
options->addOption(BooleanOption("energy")
- .store(&benchmarkOptions_.computeVirialAndEnergy)
- .description("Compute energies in addition to forces"));
- options->addOption(BooleanOption("all")
- .store(&benchmarkOptions_.doAll)
- .description("Run all 12 combinations of options for coulomb, halflj, combrule"));
+ .store(&benchmarkOptions_.computeVirialAndEnergy)
+ .description("Compute energies in addition to forces"));
+ options->addOption(
+ BooleanOption("all").store(&benchmarkOptions_.doAll).description("Run all 12 combinations of options for coulomb, halflj, combrule"));
options->addOption(RealOption("cutoff")
- .store(&benchmarkOptions_.pairlistCutoff)
- .description("Pair-list and interaction cut-off distance"));
+ .store(&benchmarkOptions_.pairlistCutoff)
+ .description("Pair-list and interaction cut-off distance"));
options->addOption(IntegerOption("iter")
- .store(&benchmarkOptions_.numIterations)
- .description("The number of iterations for each kernel"));
+ .store(&benchmarkOptions_.numIterations)
+ .description("The number of iterations for each kernel"));
options->addOption(IntegerOption("warmup")
- .store(&benchmarkOptions_.numWarmupIterations)
- .description("The number of iterations for initial warmup"));
+ .store(&benchmarkOptions_.numWarmupIterations)
+ .description("The number of iterations for initial warmup"));
options->addOption(BooleanOption("cycles")
- .store(&benchmarkOptions_.cyclesPerPair)
- .description("Report cycles/pair instead of pairs/cycle"));
-
+ .store(&benchmarkOptions_.cyclesPerPair)
+ .description("Report cycles/pair instead of pairs/cycle"));
}
void NonbondedBenchmark::optionsFinished()
{
// We compute the Ewald coefficient here to avoid a dependency of the Nbnxm on the Ewald module
- const real ewald_rtol = 1e-5;
- benchmarkOptions_.ewaldcoeff_q = calc_ewaldcoeff_q(benchmarkOptions_.pairlistCutoff,
- ewald_rtol);
+ const real ewald_rtol = 1e-5;
+ benchmarkOptions_.ewaldcoeff_q = calc_ewaldcoeff_q(benchmarkOptions_.pairlistCutoff, ewald_rtol);
}
int NonbondedBenchmark::run()
return 0;
}
-} // namespace
+} // namespace
-const char NonbondedBenchmarkInfo::name[] = "nonbonded-benchmark";
+const char NonbondedBenchmarkInfo::name[] = "nonbonded-benchmark";
const char NonbondedBenchmarkInfo::shortDescription[] =
- "Benchmarking tool for the non-bonded pair kernels.";
+ "Benchmarking tool for the non-bonded pair kernels.";
ICommandLineOptionsModulePointer NonbondedBenchmarkInfo::create()
{
return ICommandLineOptionsModulePointer(std::make_unique<NonbondedBenchmark>());
}
-} //i namespace gmx
+} // namespace gmx
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff