--- trunk/OOPSE/libmdtools/Integrator.cpp 2003/07/14 22:38:13 600 +++ trunk/OOPSE/libmdtools/Integrator.cpp 2003/07/17 21:50:01 637 @@ -27,8 +27,6 @@ Integrator::Integrator( SimInfo *theInfo, ForceFields* nAtoms = info->n_atoms; - std::cerr << "integ nAtoms = " << nAtoms << "\n"; - // check for constraints constrainedA = NULL; @@ -75,12 +73,7 @@ void Integrator::checkConstraints( void ){ constrained = theArray[j]->is_constrained(); - std::cerr << "Is the folowing bond constrained \n"; - theArray[j]->printMe(); - if(constrained){ - - std::cerr << "Yes\n"; dummy_plug = theArray[j]->get_constraint(); temp_con[nConstrained].set_a( dummy_plug->get_a() ); @@ -90,7 +83,6 @@ void Integrator::checkConstraints( void ){ nConstrained++; constrained = 0; } - else std::cerr << "No.\n"; } theArray = (SRI**) molecules[i].getMyBends(); @@ -225,11 +217,10 @@ void Integrator::integrate( void ){ calcStress = 1; } - std::cerr << currTime << "\n"; - integrateStep( calcPot, calcStress ); currTime += dt; + info->setTime(currTime); if( info->setTemp ){ if( currTime >= currThermal ){ @@ -273,16 +264,35 @@ void Integrator::integrateStep( int calcPot, int calcS preMove(); moveA(); if( nConstrained ) constrainA(); + + +#ifdef IS_MPI + strcpy( checkPointMsg, "Succesful moveA\n" ); + MPIcheckPoint(); +#endif // is_mpi + // calc forces myFF->doForces(calcPot,calcStress); +#ifdef IS_MPI + strcpy( checkPointMsg, "Succesful doForces\n" ); + MPIcheckPoint(); +#endif // is_mpi + + // finish the velocity half step moveB(); if( nConstrained ) constrainB(); - + +#ifdef IS_MPI + strcpy( checkPointMsg, "Succesful moveB\n" ); + MPIcheckPoint(); +#endif // is_mpi + + }