--- branches/development/src/brains/SimInfo.cpp 2011/06/14 20:41:44 1582 +++ branches/development/src/brains/SimInfo.cpp 2011/06/16 22:00:08 1583 @@ -759,7 +759,7 @@ namespace OpenMD { if ( simParams_->getAccumulateBoxDipole() ) { calcBoxDipole_ = true; } - + set::iterator i; set atomTypes; atomTypes = getSimulatedAtomTypes(); @@ -772,18 +772,28 @@ namespace OpenMD { usesMetallic |= (*i)->isMetal(); usesDirectional |= (*i)->isDirectional(); } - + #ifdef IS_MPI int temp; temp = usesDirectional; MPI_Allreduce(&temp, &usesDirectionalAtoms_, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); - + temp = usesMetallic; MPI_Allreduce(&temp, &usesMetallicAtoms_, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); - + temp = usesElectrostatic; MPI_Allreduce(&temp, &usesElectrostaticAtoms_, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); +#else + + usesDirectionalAtoms_ = usesDirectional; + usesMetallicAtoms_ = usesMetallic; + usesElectrostaticAtoms_ = usesElectrostatic; + #endif + + requiresPrepair_ = usesMetallicAtoms_ ? true : false; + requiresSkipCorrection_ = usesElectrostaticAtoms_ ? true : false; + requiresSelfCorrection_ = usesElectrostaticAtoms_ ? true : false; }