mdSim.cpp

/*
* Simpatico - Simulation Package for Polymeric and Molecular Liquids
*
* Copyright 2010 - 2017, The Regents of the University of Minnesota
* Distributed under the terms of the GNU General Public License.
*/

#include <mcMd/mdSimulation/MdSimulation.h>

/*
* Main single-processor molecular dynamics program (mdSim).
*
* See file mdSim.dox for explanation of usage.
*/
int main(int argc, char **argv)
{
   #ifdef UTIL_MPI
   MPI::Init();
   McMd::MdSimulation simulation(MPI::COMM_WORLD);
   #else
   McMd::MdSimulation simulation;
   #endif

   // Process command line options
   simulation.setOptions(argc, argv);

   // Read parameters from default parameter file
   simulation.readParam();

   // Read command script to run simulation
   simulation.readCommands();

   #ifdef UTIL_MPI
   if (MPI::Is_initialized()) {
      MPI::Finalize();
   }
   #endif

   return 0;
}