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Replace Simulation::exit with mardyn_exit #334

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merged 13 commits into from
Jul 30, 2024
Merged

Replace Simulation::exit with mardyn_exit #334

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29a2c34
Replace Simulation::exit with mardyn_exit
HomesGH Jul 26, 2024
ae2ecee
Add missing include Simulation.h
HomesGH Jul 26, 2024
5ee0219
Add missing include for unique_ptr
HomesGH Jul 26, 2024
db9c540
Delete redundant include
HomesGH Jul 26, 2024
64b4f61
Add missing include
HomesGH Jul 26, 2024
00c3f59
Add missing include
HomesGH Jul 26, 2024
9cd1396
Add std to strcmp
HomesGH Jul 26, 2024
2a6f598
Modify string include
HomesGH Jul 26, 2024
33d2a16
Add missing include in Autopas
HomesGH Jul 26, 2024
f96e840
Exit with error if AutoPas was started w multicomp
HomesGH Jul 29, 2024
cf6f978
Throw error if sequential run executed but MPI parallelisation specified
HomesGH Jul 29, 2024
a2eae1e
Undo exit of ls1 regarding Autopas and parallization
HomesGH Jul 29, 2024
deffa80
Re-add component Autopas
HomesGH Jul 29, 2024
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10 changes: 10 additions & 0 deletions src/Domain.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -11,6 +11,7 @@
#include "molecules/Molecule.h"
//#include "CutoffCorrections.h"
#include "Simulation.h"
#include "utils/mardyn_assert.h"
#include "ensemble/EnsembleBase.h"

#ifdef ENABLE_MPI
Expand Down Expand Up @@ -703,6 +704,15 @@ void Domain::enableComponentwiseThermostat()
}
}

void Domain::setComponentThermostat(int cid, int thermostat) {
if ((0 > cid) || (0 >= thermostat)) {
Log::global_log->error() << "Domain::setComponentThermostat: cid or thermostat id too low" << std::endl;
mardyn_exit(787);
}
this->_componentToThermostatIdMap[cid] = thermostat;
this->_universalThermostatN[thermostat] = 0;
}

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void Domain::enableUndirectedThermostat(int tst)
{
this->_universalUndirectedThermostat[tst] = true;
Expand Down
8 changes: 2 additions & 6 deletions src/Domain.h
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Expand Up @@ -10,7 +10,6 @@
#include "molecules/Comp2Param.h"
#include "molecules/Component.h"
#include "ensemble/EnsembleBase.h"
#include "Simulation.h"
#include "utils/CommVar.h"
/*
* TODO add comments for variables
Expand Down Expand Up @@ -349,11 +348,8 @@ class Domain {
//! @brief associates a component with a thermostat
//! @param cid internal ID of the component
//! @param th internal ID of the thermostat
void setComponentThermostat(int cid, int thermostat) {
if((0 > cid) || (0 >= thermostat)) Simulation::exit(787);
this->_componentToThermostatIdMap[cid] = thermostat;
this->_universalThermostatN[thermostat] = 0;
}
void setComponentThermostat(int cid, int thermostat);

//! @brief enables the "undirected" flag for the specified thermostat
//! @param tst internal ID of the respective thermostat
void enableUndirectedThermostat(int thermostat);
Expand Down
4 changes: 2 additions & 2 deletions src/MarDyn.cpp
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Expand Up @@ -194,7 +194,7 @@ int main(int argc, char** argv) {
if(numArgs != 1) {
Log::global_log->error() << "Incorrect number of arguments provided." << std::endl;
op.print_usage();
Simulation::exit(-1);
mardyn_exit(-1);
}
/* First read the given config file if it exists, then overwrite parameters with command line arguments. */
std::string configFileName(args[0]);
Expand All @@ -203,7 +203,7 @@ int main(int argc, char** argv) {
simulation.readConfigFile(configFileName);
} else {
Log::global_log->error() << "Cannot open config file '" << configFileName << "'" << std::endl;
Simulation::exit(-2);
mardyn_exit(-2);
}

/* processing command line arguments */
Expand Down
77 changes: 36 additions & 41 deletions src/Simulation.cpp
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Expand Up @@ -157,11 +157,6 @@
_plugins.remove_if([](PluginBase *pluginPtr) {delete pluginPtr; return true;} );
}

void Simulation::exit(int exitcode) {
// .. to avoid code duplication ..
mardyn_exit(exitcode);
}

void Simulation::readXML(XMLfileUnits& xmlconfig) {
/* timers */
if(xmlconfig.changecurrentnode("programtimers")) {
Expand All @@ -177,14 +172,14 @@
if(integratorType == "Leapfrog") {
#ifdef ENABLE_REDUCED_MEMORY_MODE
Log::global_log->error() << "The reduced memory mode (RMM) requires the LeapfrogRMM integrator." << std::endl;
Simulation::exit(-1);
mardyn_exit(-1);
#endif
_integrator = new Leapfrog();
} else if (integratorType == "LeapfrogRMM") {
_integrator = new LeapfrogRMM();
} else {
Log::global_log-> error() << "Unknown integrator " << integratorType << std::endl;
Simulation::exit(1);
mardyn_exit(1);
}
_integrator->readXML(xmlconfig);
_integrator->init();
Expand Down Expand Up @@ -227,7 +222,7 @@
_ensemble = new GrandCanonicalEnsemble();
} else {
Log::global_log->error() << "Unknown ensemble type: " << ensembletype << std::endl;
Simulation::exit(1);
mardyn_exit(1);
}
_ensemble->readXML(xmlconfig);
/** @todo Here we store data in the _domain member as long as we do not use the ensemble everywhere */
Expand All @@ -240,7 +235,7 @@
}
else {
Log::global_log->error() << "Ensemble section missing." << std::endl;
Simulation::exit(1);
mardyn_exit(1);
}

//The mixing coefficents have to be read in the ensemble part
Expand Down Expand Up @@ -276,13 +271,13 @@
_cutoffRadius = std::max(_cutoffRadius, _LJCutoffRadius);
if(_cutoffRadius <= 0) {
Log::global_log->error() << "cutoff radius <= 0." << std::endl;
Simulation::exit(1);
mardyn_exit(1);
}
Log::global_log->info() << "dimensionless cutoff radius:\t" << _cutoffRadius << std::endl;
xmlconfig.changecurrentnode("..");
} else {
Log::global_log->error() << "Cutoff section missing." << std::endl;
Simulation::exit(1);
mardyn_exit(1);
}

/* electrostatics */
Expand All @@ -295,15 +290,15 @@
xmlconfig.changecurrentnode("..");
} else {
Log::global_log->error() << "Electrostatics section for reaction field setup missing." << std::endl;
Simulation::exit(1);
mardyn_exit(1);
}

if (xmlconfig.changecurrentnode("electrostatic[@type='FastMultipoleMethod']")) {
#ifdef MARDYN_AUTOPAS
Log::global_log->fatal()
<< "The fast multipole method is not compatible with AutoPas. Please disable the AutoPas mode (ENABLE_AUTOPAS)!"
<< std::endl;
Simulation::exit(1);
mardyn_exit(1);
#endif
_FMM = new bhfmm::FastMultipoleMethod();
_FMM->readXML(xmlconfig);
Expand Down Expand Up @@ -362,7 +357,7 @@
"vs the GeneralDomainDecomposition which can lead ALL to shrink the "
"domain too small."
<< std::endl;
this->exit(512435340);
mardyn_exit(512435340);
}
} else {
Log::global_log->warning() << "Using the GeneralDomainDecomposition without AutoPas is not "
Expand All @@ -378,25 +373,25 @@
Log::global_log->info() << "Using skin = " << skin << " for the GeneralDomainDecomposition." << std::endl;
} else {
Log::global_log->error() << "Datastructure section missing" << std::endl;
Simulation::exit(1);
mardyn_exit(1);
}
if(not xmlconfig.changecurrentnode("../parallelisation")){
Log::global_log->error() << "Could not go back to parallelisation path. Aborting." << std::endl;
Simulation::exit(1);
mardyn_exit(1);
}
delete _domainDecomposition;
_domainDecomposition = new GeneralDomainDecomposition(getcutoffRadius() + skin, _domain, forceLatchingToLinkedCellsGrid);
} else {
Log::global_log->error() << "Unknown parallelisation type: " << parallelisationtype << std::endl;
Simulation::exit(1);
mardyn_exit(1);
}
#else /* serial */
if(parallelisationtype != "DummyDecomposition") {
Log::global_log->warning()
<< "Executable was compiled without support for parallel execution: "
<< parallelisationtype
<< " not available. Using serial mode." << std::endl;
//Simulation::exit(1);
//mardyn_exit(1);
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}
//_domainDecomposition = new DomainDecompBase(); // already set in initialize()
#endif
Expand All @@ -423,7 +418,7 @@
<< "time steps for the load calculation." << std::endl;
if(timerForLoadAveragingLength < 1ul) {
Log::global_log->fatal() << "timerForLoadAveragingLength has to be at least 1" << std::endl;
Simulation::exit(15843);
mardyn_exit(15843);
}
_lastTraversalTimeHistory.setCapacity(timerForLoadAveragingLength);

Expand All @@ -432,7 +427,7 @@
else {
#ifdef ENABLE_MPI
Log::global_log->error() << "Parallelisation section missing." << std::endl;
Simulation::exit(1);
mardyn_exit(1);
#else /* serial */
// set _timerForLoad, s.t. it always exists.
_timerForLoad = timers()->getTimer("SIMULATION_COMPUTATION");
Expand All @@ -450,7 +445,7 @@
Log::global_log->fatal()
<< "LinkedCells not compiled (use AutoPas instead, or compile with disabled autopas mode)!"
<< std::endl;
Simulation::exit(33);
mardyn_exit(33);
#else
_moleculeContainer = new LinkedCells();
/** @todo Review if we need to know the max cutoff radius usable with any datastructure. */
Expand All @@ -459,20 +454,20 @@
#endif
} else if(datastructuretype == "AdaptiveSubCells") {
Log::global_log->warning() << "AdaptiveSubCells no longer supported." << std::endl;
Simulation::exit(-1);
mardyn_exit(-1);
} else if(datastructuretype == "AutoPas" || datastructuretype == "AutoPasContainer") {
#ifdef MARDYN_AUTOPAS
Log::global_log->info() << "Using AutoPas container." << std::endl;
_moleculeContainer = new AutoPasContainer(_cutoffRadius);
Log::global_log->info() << "Setting cell cutoff radius for AutoPas container to " << _cutoffRadius << std::endl;
#else
Log::global_log->fatal() << "AutoPas not compiled (use LinkedCells instead, or compile with enabled autopas mode)!" << std::endl;
Simulation::exit(33);
mardyn_exit(33);
#endif
}
else {
Log::global_log->error() << "Unknown data structure type: " << datastructuretype << std::endl;
Simulation::exit(1);
mardyn_exit(1);
}
_moleculeContainer->readXML(xmlconfig);

Expand All @@ -484,7 +479,7 @@
xmlconfig.changecurrentnode("..");
} else {
Log::global_log->error() << "Datastructure section missing" << std::endl;
Simulation::exit(1);
mardyn_exit(1);
}

// TODO: move parts to readXML in TemperatureControl?
Expand Down Expand Up @@ -528,7 +523,7 @@
} else {
Log::global_log->error() << "Instance of TemperatureControl allready exist! Programm exit ..."
<< std::endl;
Simulation::exit(-1);
mardyn_exit(-1);
}
}
else
Expand All @@ -551,7 +546,7 @@
if( !xmlconfig.getNodeValue("@type", type) )
{
Log::global_log->error() << "LongRangeCorrection: Missing type specification. Program exit ..." << std::endl;
Simulation::exit(-1);
mardyn_exit(-1);
}
if("planar" == type)
{
Expand All @@ -575,7 +570,7 @@
else
{
Log::global_log->error() << "LongRangeCorrection: Wrong type. Expected type == homogeneous|planar|none. Program exit ..." << std::endl;
Simulation::exit(-1);
mardyn_exit(-1);
}
xmlconfig.changecurrentnode("..");
} else {
Expand Down Expand Up @@ -641,7 +636,7 @@
#endif
else {
Log::global_log->error() << "Unknown phase space file type" << std::endl;
Simulation::exit(-1);
mardyn_exit(-1);
}
}
xmlconfig.changecurrentnode(oldpath);
Expand Down Expand Up @@ -671,7 +666,7 @@
}
else {
Log::global_log->error() << "Unknown generator: " << generatorName << std::endl;
Simulation::exit(1);
mardyn_exit(1);
}
_inputReader->readXML(xmlconfig);
}
Expand Down Expand Up @@ -706,7 +701,7 @@
}
else {
Log::global_log->error() << "Unknown config file extension '" << extension << "'." << std::endl;
Simulation::exit(1);
mardyn_exit(1);
}
}

Expand All @@ -721,7 +716,7 @@
if(inp.changecurrentnode("/mardyn") < 0) {
Log::global_log->error() << "Cound not find root node /mardyn in XML input file." << std::endl;
Log::global_log->fatal() << "Not a valid MarDyn XML input file." << std::endl;
Simulation::exit(1);
mardyn_exit(1);
}

std::string version("unknown");
Expand All @@ -736,7 +731,7 @@
} // simulation-section
else {
Log::global_log->error() << "Simulation section missing" << std::endl;
Simulation::exit(1);
mardyn_exit(1);
}

parseMiscOptions(inp);
Expand All @@ -749,7 +744,7 @@
} catch (const std::exception& e) {
Log::global_log->error() << "Error in XML config. Please check your input file!" << std::endl;
Log::global_log->error() << "Exception: " << e.what() << std::endl;
Simulation::exit(7);
mardyn_exit(7);
}

#ifdef ENABLE_MPI
Expand Down Expand Up @@ -875,7 +870,7 @@
_longRangeCorrection->init();
} else {
Log::global_log->fatal() << "No _longRangeCorrection set!" << std::endl;
Simulation::exit(93742);
mardyn_exit(93742);
}
// longRangeCorrection is a site-wise force plugin, so we have to call it before updateForces()
_longRangeCorrection->calculateLongRange();
Expand Down Expand Up @@ -970,7 +965,7 @@
{
Log::global_log->error() << "Unexpected call to preSimLoopSteps()! Status: (pre sim loop steps done:" << preSimLoopStepsDone << ", simulation done: " << simulationDone <<
", post sim loop steps done: " << postSimLoopStepsDone << std::endl;
Simulation::exit(1);
mardyn_exit(1);
}


Expand Down Expand Up @@ -1032,7 +1027,7 @@
{
Log::global_log->error() << "Unexpected call to simulateOneTimeStep()! Status: (pre sim loop steps done:" << preSimLoopStepsDone << ", simulation done: " << simulationDone <<
", post sim loop steps done: " << postSimLoopStepsDone << std::endl;
Simulation::exit(1);
mardyn_exit(1);
}

#ifdef MAMICO_COUPLING
Expand Down Expand Up @@ -1263,7 +1258,7 @@
{
Log::global_log->error() << "Unexpected call to postSimLoopSteps()! Status: (pre sim loop steps done:" << preSimLoopStepsDone << ", simulation done: " << simulationDone <<
", post sim loop steps done: " << postSimLoopStepsDone << std::endl;
Simulation::exit(1);
mardyn_exit(1);
}


Expand Down Expand Up @@ -1328,7 +1323,7 @@
<< _domain->getGlobalPressure() << std::endl;
if (std::isnan(_domain->getGlobalCurrentTemperature()) || std::isnan(_domain->getGlobalUpot()) || std::isnan(_domain->getGlobalPressure())) {
Log::global_log->error() << "NaN detected, exiting." << std::endl;
Simulation::exit(1);
mardyn_exit(1);
}
}

Expand Down Expand Up @@ -1398,7 +1393,7 @@
auto* dd = dynamic_cast<DomainDecompMPIBase*>(_domainDecomposition);
if (not dd) {
Log::global_log->fatal() << "DomainDecompMPIBase* required for overlapping comm, but dynamic_cast failed." << std::endl;
Simulation::exit(873456);
mardyn_exit(873456);
}
NonBlockingMPIMultiStepHandler nonBlockingMPIHandler {dd, _moleculeContainer, _domain, _cellProcessor};

Expand All @@ -1407,7 +1402,7 @@
nonBlockingMPIHandler.performOverlappingTasks(forceRebalancing, etime);
#else
Log::global_log->fatal() << "performOverlappingDecompositionAndCellTraversalStep() called with disabled MPI." << std::endl;
Simulation::exit(873457);
mardyn_exit(873457);
#endif
}

Expand Down
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