--- branches/development/src/parallel/ForceDecomposition.cpp 2011/06/13 22:13:12 1581 +++ branches/development/src/parallel/ForceDecomposition.cpp 2011/06/14 20:41:44 1582 @@ -87,7 +87,7 @@ namespace OpenMD { cellOffsets_.push_back( Vector3i(1, -1,1) ); } - void ForceDecomposition::fillSelfData(SelfData sdat, int atom1) { + void ForceDecomposition::fillSelfData(SelfData &sdat, int atom1) { // Still Missing atype, skippedCharge, potVec pot, if (storageLayout_ & DataStorage::dslElectroFrame) { @@ -122,7 +122,10 @@ namespace OpenMD { // if we have changed the group identities or haven't set up the // saved positions we automatically will need a neighbor list update: - if ( saved_CG_positions_.size() != nGroups ) return true; + if ( saved_CG_positions_.size() != nGroups ) { + cerr << "build because size\n"; + return true; + } RealType dispmax = 0.0; Vector3d disp; @@ -140,6 +143,11 @@ namespace OpenMD { // a conservative test of list skin crossings dispmax = 2.0 * sqrt (3.0 * dispmax * dispmax); - return (dispmax > skinThickness_); + + if (dispmax > skinThickness_) { + cerr << "build because movement\n"; + return (dispmax > skinThickness_); + } + return false; } }