int main() {
double dt = UnitConverter::timeFromSI(1e-14);
System system;
VelocityVerlet *integrator = new VelocityVerlet();
//EulerCromer *integrator = new EulerCromer();
system.setIntegrator(integrator);
system.createFCCLattice(5, UnitConverter::lengthFromAngstroms(5.26), 700.0);
system.removeMomentum();
LennardJones *potential = new LennardJones(3.405, 1.);
system.setPotential(potential);
StatisticsSampler statisticsSampler;
Thermostat thermostat(&statisticsSampler, &system);
thermostat.setThermostat(false);
Neighbourlists neighbourlist(&system);
IO *output = new IO();
output->open((char *)"output.dat");
IO *movie = new IO();
movie->open((char *)"movie.xyz");
movie->saveState(system);
for(int timestep=0; timestep<1000; timestep++) {
system.step(dt, thermostat, neighbourlist);
statisticsSampler.sample(system);
movie->saveState(system);
//if(timestep % 10 == 0) {
output->saveOutput(system, statisticsSampler);
//}
if(timestep % 100 == 0) {
cout << timestep << endl;
}
}
statisticsSampler.getEnergyVariance();
cout << "The standard deviation of the energy is:" << statisticsSampler.energyTotalVariance << endl;
movie->close();
output->close();
return 0;
}
