--- trunk/OOPSE/libmdtools/SimSetup.cpp 2003/03/27 23:33:40 432 +++ trunk/OOPSE/libmdtools/SimSetup.cpp 2003/03/28 19:33:37 435 @@ -783,8 +783,8 @@ void SimSetup::makeMolecules( void ){ theBonds[j].a = currentBond->getA() + atomOffset; theBonds[j].b = currentBond->getB() + atomOffset; - exI = theBonds[i].a; - exJ = theBonds[i].b; + exI = theBonds[j].a; + exJ = theBonds[j].b; // exclude_I must always be the smaller of the pair if( exI > exJ ){ @@ -800,6 +800,7 @@ void SimSetup::makeMolecules( void ){ the_excludes[j+excludeOffset]->setPair( exI, exJ ); #else // isn't MPI + the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) ); #endif //is_mpi } @@ -837,7 +838,7 @@ 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() ); @@ -937,9 +938,15 @@ void SimSetup::makeMolecules( void ){ 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 ){