CoMD_return CoMD_lib(CoMD_input *inputStruct)
{
// Prolog
//profileStart(totalTimer);
//initSubsystems();
//Command cmd = parseCommandLine(argc, argv);
Command cmd = parseInputStruct(inputStruct);
//Ignore stressSuffix for now
SimFlat* sim = initSimulation(cmd);
Validate* validate = initValidate(sim); // atom counts, energy
// This is the CoMD main loop
const int nSteps = sim->nSteps;
const int printRate = sim->printRate;
double avgStress[9];
int stressi;
int iStep;
for(stressi=0;stressi<9;stressi++) avgStress[stressi]=0;
for (iStep=0; iStep<nSteps;iStep++)
{
sumAtoms(sim);
//Find and intercept these to write to the struct
//printThings(sim, iStep, getElapsedTime(timestepTimer));
printTensor(iStep, sim->defInfo->stress);
timestep(sim, 1, sim->dt);
if(iStep>500){
for(stressi=0;stressi<9;stressi++) avgStress[stressi]+=sim->defInfo->stress[stressi]/(nSteps-500);
}
}
sumAtoms(sim);
//Find and intercept
//printThings(sim, iStep, getElapsedTime(timestepTimer));
CoMD_return retVal = printStuff(iStep, sim, avgStress);
// Epilog
//validateResult(validate, sim);
//profileStop(totalTimer);
/*
if (sim->pot->dfEmbed!=NULL) {
free(sim->pot->dfEmbed);
sim->pot->dfEmbed=NULL;
}
if (sim->pot->rhobar!=NULL) {
free(sim->pot->rhobar);
sim->pot->rhobar=NULL;
}
if (sim->pot->forceExchangeData!=NULL) {
free(sim->pot->forceExchangeData);
sim->pot->forceExchangeData=NULL;
}*/
destroySimulation(&sim);
comdFree(validate);
//finalizeSubsystems();//???
//destroyParallel(); //???
return retVal;
}
int main(int argc, char** argv)
{
// Prolog
initParallel(&argc, &argv);
profileStart(totalTimer);
initSubsystems();
timestampBarrier("Starting Initialization\n");
yamlAppInfo(yamlFile);
yamlAppInfo(screenOut);
Command cmd = parseCommandLine(argc, argv);
printCmdYaml(yamlFile, &cmd);
printCmdYaml(screenOut, &cmd);
SimFlat* sim = initSimulation(cmd);
printSimulationDataYaml(yamlFile, sim);
printSimulationDataYaml(screenOut, sim);
Validate* validate = initValidate(sim); // atom counts, energy
timestampBarrier("Initialization Finished\n");
timestampBarrier("Starting simulation\n");
// This is the CoMD main loop
const int nSteps = sim->nSteps;
const int printRate = sim->printRate;
int iStep = 0;
profileStart(loopTimer);
for (; iStep<nSteps;)
{
startTimer(commReduceTimer);
sumAtoms(sim);
stopTimer(commReduceTimer);
printThings(sim, iStep, getElapsedTime(timestepTimer));
startTimer(timestepTimer);
timestep(sim, printRate, sim->dt);
stopTimer(timestepTimer);
iStep += printRate;
}
profileStop(loopTimer);
sumAtoms(sim);
printThings(sim, iStep, getElapsedTime(timestepTimer));
timestampBarrier("Ending simulation\n");
// Epilog
validateResult(validate, sim);
profileStop(totalTimer);
printPerformanceResults(sim->atoms->nGlobal);
printPerformanceResultsYaml(yamlFile);
destroySimulation(&sim);
comdFree(validate);
finalizeSubsystems();
timestampBarrier("CoMD Ending\n");
destroyParallel();
return 0;
}
