| 35 |
|
* |
| 36 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
< |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
| 39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 42 |
|
#include <algorithm> |
| 43 |
|
#include "brains/BlockSnapshotManager.hpp" |
| 44 |
< |
// #include "utils/residentMem.h" |
| 45 |
< |
// #include "utils/physmem.h" |
| 44 |
> |
//#include "utils/residentMem.h" |
| 45 |
> |
//#include "utils/physmem.h" |
| 46 |
|
#include "utils/Algorithm.hpp" |
| 47 |
|
#include "brains/SimInfo.hpp" |
| 48 |
|
#include "io/DumpReader.hpp" |
| 50 |
|
namespace OpenMD { |
| 51 |
|
BlockSnapshotManager::BlockSnapshotManager(SimInfo* info, |
| 52 |
|
const std::string& filename, |
| 53 |
< |
int storageLayout, |
| 54 |
< |
long long int memSize, |
| 53 |
> |
int storageLayout, |
| 54 |
> |
long long int memSize, |
| 55 |
|
int blockCapacity) |
| 56 |
< |
: SnapshotManager(storageLayout), info_(info), memSize_(memSize), |
| 56 |
> |
: SnapshotManager(storageLayout), info_(info), memSize_(memSize), |
| 57 |
|
blockCapacity_(blockCapacity), activeBlocks_(blockCapacity_, -1), |
| 58 |
|
activeRefCount_(blockCapacity_, 0) { |
| 59 |
|
|
| 60 |
|
nAtoms_ = info->getNGlobalAtoms(); |
| 61 |
|
nRigidBodies_ = info->getNGlobalRigidBodies(); |
| 62 |
+ |
nCutoffGroups_ = info->getNCutoffGroups(); |
| 63 |
|
|
| 64 |
|
// eliminate suspect calls to figure out free memory: |
| 65 |
|
// RealType physMem = physmem_total(); |
| 66 |
|
// RealType rssMem = residentMem(); |
| 67 |
|
// RealType avaliablePhysMem = physMem - rssMem; |
| 68 |
< |
|
| 68 |
> |
|
| 69 |
|
int bytesPerStuntDouble = DataStorage::getBytesPerStuntDouble(storageLayout); |
| 68 |
– |
|
| 70 |
|
int bytesPerFrame = (nRigidBodies_ + nAtoms_) * bytesPerStuntDouble; |
| 71 |
|
|
| 72 |
|
// total number of frames that can fit in memory |
| 72 |
– |
|
| 73 |
|
//RealType frameCapacity = avaliablePhysMem / bytesPerFrame; |
| 74 |
< |
RealType frameCapacity = memSize_ / bytesPerFrame; |
| 74 |
> |
RealType frameCapacity = (RealType) memSize_ / (RealType) bytesPerFrame; |
| 75 |
|
|
| 76 |
|
// number of frames in each block given the need to hold multiple blocks |
| 77 |
|
// in memory at the same time: |
| 78 |
|
nSnapshotPerBlock_ = int(frameCapacity) / blockCapacity_; |
| 79 |
+ |
if (nSnapshotPerBlock_ <= 0) { |
| 80 |
+ |
std::cerr << "not enough memory to hold two configs!" << std::endl; |
| 81 |
+ |
} |
| 82 |
|
reader_ = new DumpReader(info, filename); |
| 83 |
|
nframes_ = reader_->getNFrames(); |
| 84 |
|
int nblocks = nframes_ / nSnapshotPerBlock_; |
| 154 |
|
//if number of active blocks is less than the block capacity, just load it |
| 155 |
|
internalLoad(block); |
| 156 |
|
loadSuccess = true; |
| 157 |
< |
} else if (hasZeroRefBlock() > 0) { |
| 157 |
> |
} else if ( hasZeroRefBlock() ) { |
| 158 |
|
//if already reach the block capacity, need to unload a block with 0 reference |
| 159 |
|
int zeroRefBlock = getFirstZeroRefBlock(); |
| 160 |
|
assert(zeroRefBlock != -1); |
| 228 |
|
} |
| 229 |
|
|
| 230 |
|
Snapshot* BlockSnapshotManager::loadFrame(int frame){ |
| 231 |
< |
Snapshot* snapshot = new Snapshot(nAtoms_, nRigidBodies_, getStorageLayout()); |
| 231 |
> |
Snapshot* snapshot = new Snapshot(nAtoms_, nRigidBodies_, nCutoffGroups_, |
| 232 |
> |
getStorageLayout()); |
| 233 |
|
snapshot->setID(frame); |
| 234 |
+ |
snapshot->clearDerivedProperties(); |
| 235 |
|
|
| 231 |
– |
/** @todo fixed me */ |
| 232 |
– |
Snapshot* oldSnapshot = currentSnapshot_; |
| 236 |
|
currentSnapshot_ = snapshot; |
| 237 |
|
reader_->readFrame(frame); |
| 238 |
|
|
| 236 |
– |
// What was this for? It doesn't make sense! |
| 237 |
– |
//currentSnapshot_ = oldSnapshot; |
| 238 |
– |
|
| 239 |
|
return snapshot; |
| 240 |
|
} |
| 241 |
|
|
