def run_comd(): cmd = parseCommandLine() # init subsystems sim = simflat.initSimulation(cmd) sim.ePot = sim.pot.computeForce(sim.atoms, sim) sim.eKinetic = initatoms.kineticEnergy(sim) initValidate(sim) timestepTime = 0.0 timestepTimeOneIteration = 0.0 iStep = 0 for jStep in range(0, sim.nSteps, sim.printRate): printInfo(sim, iStep, timestepTimeOneIteration) start = time.clock() timestep(sim, sim.printRate, sim.dt) end = time.clock() timestepTimeOneIteration = end - start if jStep >= sim.nSkip * sim.printRate: timestepTime += timestepTimeOneIteration iStep += sim.printRate printInfo(sim, iStep, timestepTimeOneIteration) printPerformanceResult(sim, timestepTime)