--- trunk/OOPSE/libmdtools/SimSetup.cpp 2003/03/27 21:52:21 429 +++ trunk/OOPSE/libmdtools/SimSetup.cpp 2003/03/28 19:30:59 434 @@ -239,8 +239,6 @@ void SimSetup::createSim( void ){ globalIndex = mpiSim->divideLabor(); - - // set up the local variables @@ -335,8 +333,12 @@ void SimSetup::createSim( void ){ if( simnfo->n_SRI ){ + + std::cerr << "n_SRI = " << simnfo->n_SRI << "\n"; + Exclude::createArray(simnfo->n_SRI); the_excludes = new Exclude*[simnfo->n_SRI]; + for( int ex=0; exn_SRI; ex++) the_excludes[ex] = new Exclude(ex); simnfo->globalExcludes = new int; simnfo->n_exclude = tot_SRI; } @@ -656,10 +658,13 @@ void SimSetup::createSim( void ){ if( !strcmp( force_field, "TraPPE_Ex" ) ) new Symplectic( simnfo, the_ff ); if( !strcmp( force_field, "LJ" ) ) new Verlet( *simnfo, the_ff ); - +#ifdef IS_MPI + mpiSim->mpiRefresh(); +#endif // initialize the Fortran - + + simnfo->refreshSim(); if( !strcmp( simnfo->mixingRule, "standard") ){ @@ -832,7 +837,7 @@ void SimSetup::makeMolecules( void ){ default: sprintf( painCave.errMsg, - "SimSetup Error: ghostVectorSource was neiter a " + "SimSetup Error: ghostVectorSource was neither a " "double nor an int.\n" "-->Bend[%d] in %s\n", j, comp_stamps[stampID]->getID() ); @@ -931,10 +936,16 @@ void SimSetup::makeMolecules( void ){ delete[] theBends; delete[] theTorsions; } + +#ifdef IS_MPI + sprintf( checkPointMsg, "all molecules initialized succesfully" ); + MPIcheckPoint(); +#endif // is_mpi // clean up the forcefield the_ff->calcRcut(); the_ff->cleanMe(); + } void SimSetup::initFromBass( void ){