--- trunk/src/brains/BlockSnapshotManager.cpp 2012/08/31 21:16:10 1793 +++ trunk/src/brains/BlockSnapshotManager.cpp 2014/01/16 15:15:17 1963 @@ -35,7 +35,7 @@ * * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). - * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). + * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ @@ -76,6 +76,9 @@ namespace OpenMD { // number of frames in each block given the need to hold multiple blocks // in memory at the same time: nSnapshotPerBlock_ = int(frameCapacity) / blockCapacity_; + if (nSnapshotPerBlock_ <= 0) { + std::cerr << "not enough memory to hold two configs!" << std::endl; + } reader_ = new DumpReader(info, filename); nframes_ = reader_->getNFrames(); int nblocks = nframes_ / nSnapshotPerBlock_; @@ -225,12 +228,11 @@ namespace OpenMD { } Snapshot* BlockSnapshotManager::loadFrame(int frame){ - Snapshot* snapshot = new Snapshot(nAtoms_, nRigidBodies_, nCutoffGroups_, + Snapshot* snapshot = new Snapshot(nAtoms_, nRigidBodies_, nCutoffGroups_, getStorageLayout()); snapshot->setID(frame); snapshot->clearDerivedProperties(); - /** @todo fixed me */ currentSnapshot_ = snapshot; reader_->readFrame(frame);