--- trunk/OOPSE/libmdtools/Integrator.cpp 2003/10/29 00:19:10 837 +++ trunk/OOPSE/libmdtools/Integrator.cpp 2003/10/29 17:55:28 841 @@ -174,6 +174,8 @@ template void Integrator::integrate(voi // initialize the forces before the first step + std::cerr << "Before initial Force calc\n"; + calcForce(1, 1); if (nConstrained){ @@ -181,8 +183,11 @@ template void Integrator::integrate(voi constrainA(); calcForce(1, 1); constrainB(); + std::cerr << "premove done\n"; } + + if (info->setTemp){ thermalize(); } @@ -240,6 +245,8 @@ template void Integrator::integrate(voi } } + std::cerr << "done with time = " << info->getTime() << "\n"; + #ifdef IS_MPI strcpy(checkPointMsg, "successfully took a time step."); MPIcheckPoint();