src/brains/BlockSnapshotManager.cpp

/*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [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).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
#include <algorithm>
#include "brains/BlockSnapshotManager.hpp"
//#include "utils/residentMem.h"
//#include "utils/physmem.h"
#include "utils/Algorithm.hpp"
#include "brains/SimInfo.hpp"
#include "io/DumpReader.hpp"

namespace OpenMD {
  BlockSnapshotManager::BlockSnapshotManager(SimInfo* info, 
                                             const std::string& filename, 
                                             int storageLayout,
                                             long long int memSize,
                                             int blockCapacity) 
    : SnapshotManager(storageLayout), info_(info), memSize_(memSize), 
      blockCapacity_(blockCapacity), activeBlocks_(blockCapacity_, -1), 
      activeRefCount_(blockCapacity_, 0) {

      nAtoms_ = info->getNGlobalAtoms();
      nRigidBodies_ = info->getNGlobalRigidBodies();
      nCutoffGroups_ = info->getNCutoffGroups();

      // eliminate suspect calls to figure out free memory:
      // RealType physMem = physmem_total();
      // RealType rssMem = residentMem();
      // RealType avaliablePhysMem = physMem - rssMem;
    
      int bytesPerStuntDouble = DataStorage::getBytesPerStuntDouble(storageLayout);
      int bytesPerFrame = (nRigidBodies_ + nAtoms_) * bytesPerStuntDouble;

      // total number of frames that can fit in memory
      //RealType frameCapacity = avaliablePhysMem / bytesPerFrame;
      RealType frameCapacity = (RealType) memSize_ / (RealType) bytesPerFrame;

      // number of frames in each block given the need to hold multiple blocks 
      // in memory at the same time:
      nSnapshotPerBlock_ = int(frameCapacity) / blockCapacity_;
      reader_ = new DumpReader(info, filename);
      nframes_ = reader_->getNFrames();
      int nblocks = nframes_ / nSnapshotPerBlock_;
      if (nframes_ % int(nSnapshotPerBlock_) != 0) {
        ++nblocks;
      }  
    
      for (int i = 0; i < nblocks; ++i) {
        blocks_.push_back(SnapshotBlock(i*nSnapshotPerBlock_, (i+1)*nSnapshotPerBlock_));    
      }
      //the last block may not have nSnapshotPerBlock frames, we need to consider this special situation
      blocks_.back().second = nframes_;

      snapshots_.insert(snapshots_.begin(), nframes_, static_cast<Snapshot*>(NULL));   

      std::cout << "-----------------------------------------------------"<<std::endl;
      std::cout << "BlockSnapshotManager memory report:" << std::endl;
      std::cout << "\n";
      // std::cout << "  Physical Memory available:\t" << (unsigned long)physMem <<  " bytes" <<std::endl;
      //std::cout << "     Resident Memory in use:\t" << (unsigned long)rssMem << " bytes" <<std::endl;
      //std::cout << "Memory available for OpenMD:\t" << (unsigned long)avaliablePhysMem << " bytes" <<std::endl;
      std::cout << "Memory requested for OpenMD:\t" << (unsigned long)memSize_ << " bytes" <<std::endl;
      std::cout << "      Bytes per StuntDouble:\t" << (unsigned long)bytesPerStuntDouble <<std::endl;
      std::cout << "            Bytes per Frame:\t" << (unsigned long)bytesPerFrame <<std::endl;
      std::cout << "             Frame Capacity:\t" << (unsigned long)frameCapacity <<std::endl;
      std::cout << "       Frames in trajectory:\t" << (unsigned long)nframes_ <<std::endl;
      std::cout << "        Snapshots per Block:\t" << (unsigned long)nSnapshotPerBlock_ <<std::endl;
      std::cout << "     Total number of Blocks:\t" << (unsigned long)nblocks << std::endl;
      std::cout << "-----------------------------------------------------"<<std::endl;
    
    }


  BlockSnapshotManager::~BlockSnapshotManager() {
    currentSnapshot_ = NULL;
    previousSnapshot_ = NULL;
    
    delete reader_;

    std::vector<int>::iterator i;
    for (i = activeBlocks_.begin(); i != activeBlocks_.end(); ++i) {
      if (*i != -1) {
        unloadBlock(*i);
      }
    }
  }

   Snapshot* BlockSnapshotManager::getSnapshot(int id) { 
    currentSnapshot_ = snapshots_[id]; 
    return snapshots_[id]; 
  }

  int BlockSnapshotManager::getNActiveBlocks() {
#ifdef __RWSTD   
    int count = 0;
    std::count_if(activeBlocks_.begin(), activeBlocks_.end(), std::bind2nd(std::not_equal_to<int>(), -1), count);
    return count;
#else
    return std::count_if(activeBlocks_.begin(), activeBlocks_.end(), std::bind2nd(std::not_equal_to<int>(), -1));
#endif
  }


  bool BlockSnapshotManager::loadBlock(int block) {
    std::vector<int>::iterator i = findActiveBlock(block);
    bool loadSuccess;
    if (i != activeBlocks_.end()) {
      //if block is already in memory, just increast the reference count
      ++activeRefCount_[i - activeBlocks_.begin()];
      loadSuccess = true;
    } else if (getNActiveBlocks() < blockCapacity_){
      //if number of active blocks is less than the block capacity, just load it
      internalLoad(block);
      loadSuccess = true;
    } else if ( hasZeroRefBlock() ) {
      //if already reach the block capacity, need to unload a block with 0 reference
      int zeroRefBlock = getFirstZeroRefBlock();
      assert(zeroRefBlock != -1);
      internalUnload(zeroRefBlock);
      internalLoad(block);
    } else {
      //reach the capacity and all blocks in memory are not zero reference
      loadSuccess = false;
    }
    
    return loadSuccess;
  }

  bool BlockSnapshotManager::unloadBlock(int block) {
    bool unloadSuccess;
    std::vector<int>::iterator i = findActiveBlock(block);
    
    if (i != activeBlocks_.end()){
      --activeRefCount_[i - activeBlocks_.begin()];
      if (activeRefCount_[i - activeBlocks_.begin()] < 0) {
        //in case, unloadBlock called multiple times
        activeRefCount_[i - activeBlocks_.begin()]  = 0;
      }
        
      unloadSuccess = true;
    } else {
      unloadSuccess = false;
    }

    return unloadSuccess;
  }

  void BlockSnapshotManager::internalLoad(int block) {
        
    for (int i = blocks_[block].first; i < blocks_[block].second; ++i) {
      snapshots_[i] = loadFrame(i);
    }
    
    std::vector<int>::iterator j;
    j = std::find(activeBlocks_.begin(), activeBlocks_.end(), -1);
    assert(j != activeBlocks_.end());
    *j = block;    
    ++activeRefCount_[j - activeBlocks_.begin()];
  }

  void BlockSnapshotManager::internalUnload(int block) {
    for (int i = blocks_[block].first; i < blocks_[block].second; ++i) {
      delete snapshots_[i];
      snapshots_[i] = NULL;
    }
    std::vector<int>::iterator j;
    j = std::find(activeBlocks_.begin(), activeBlocks_.end(), block);
    assert(j != activeBlocks_.end());
    *j = -1;
  }

  bool BlockSnapshotManager::hasZeroRefBlock(){
    return std::find(activeRefCount_.begin(), activeRefCount_.end(), 0) != activeRefCount_.end() ?  true : false;
  }

  int BlockSnapshotManager::getFirstZeroRefBlock(){
    std::vector<int>::iterator i = std::find(activeRefCount_.begin(), activeRefCount_.end(), 0);
    return i != activeRefCount_.end() ? activeBlocks_[i - activeRefCount_.begin()] : -1;
  }

  std::vector<int> BlockSnapshotManager::getActiveBlocks() {
    std::vector<int> result;
    OpenMD::copy_if(activeBlocks_.begin(), activeBlocks_.end(), std::back_inserter(result), 
                   std::bind2nd(std::not_equal_to<int>(), -1));
    return result;    
  }

  Snapshot* BlockSnapshotManager::loadFrame(int frame){
    Snapshot* snapshot = new Snapshot(nAtoms_, nRigidBodies_, nCutoffGroups_, getStorageLayout());
    snapshot->setID(frame);
    snapshot->clearDerivedProperties();
    
    /** @todo fixed me */
    Snapshot* oldSnapshot = currentSnapshot_;
    currentSnapshot_ = snapshot;   
    reader_->readFrame(frame);

    // What was this for?  It doesn't make sense!
    //currentSnapshot_ = oldSnapshot;

    return snapshot;
  }

  int BlockSnapshotManager::getNFrames() {
    return reader_->getNFrames();
  }

  void BlockSnapshotManager::needCOMprops(bool ncp) {
    reader_->setNeedCOMprops(ncp);
  }

}
Revision:	1767
Committed:	Fri Jul 6 22:01:58 2012 UTC (12 years, 9 months ago) by gezelter
File size:	10000 byte(s)
Log Message:	Various fixes required to compile OpenMD with the MS Visual C++ compiler
#	Content
1	/*
2	* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3	*
4	* The University of Notre Dame grants you ("Licensee") a
5	* non-exclusive, royalty free, license to use, modify and
6	* redistribute this software in source and binary code form, provided
7	* that the following conditions are met:
8	*
9	* 1. Redistributions of source code must retain the above copyright
10	* notice, this list of conditions and the following disclaimer.
11	*
12	* 2. Redistributions in binary form must reproduce the above copyright
13	* notice, this list of conditions and the following disclaimer in the
14	* documentation and/or other materials provided with the
15	* distribution.
16	*
17	* This software is provided "AS IS," without a warranty of any
18	* kind. All express or implied conditions, representations and
19	* warranties, including any implied warranty of merchantability,
20	* fitness for a particular purpose or non-infringement, are hereby
21	* excluded. The University of Notre Dame and its licensors shall not
22	* be liable for any damages suffered by licensee as a result of
23	* using, modifying or distributing the software or its
24	* derivatives. In no event will the University of Notre Dame or its
25	* licensors be liable for any lost revenue, profit or data, or for
26	* direct, indirect, special, consequential, incidental or punitive
27	* damages, however caused and regardless of the theory of liability,
28	* arising out of the use of or inability to use software, even if the
29	* University of Notre Dame has been advised of the possibility of
30	* such damages.
31	*
32	* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
33	* research, please cite the appropriate papers when you publish your
34	* work. Good starting points are:
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] 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"
46	#include "utils/Algorithm.hpp"
47	#include "brains/SimInfo.hpp"
48	#include "io/DumpReader.hpp"
49
50	namespace OpenMD {
51	BlockSnapshotManager::BlockSnapshotManager(SimInfo* info,
52	const std::string& filename,
53	int storageLayout,
54	long long int memSize,
55	int blockCapacity)
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
69	int bytesPerStuntDouble = DataStorage::getBytesPerStuntDouble(storageLayout);
70	int bytesPerFrame = (nRigidBodies_ + nAtoms_) * bytesPerStuntDouble;
71
72	// total number of frames that can fit in memory
73	//RealType frameCapacity = avaliablePhysMem / 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	reader_ = new DumpReader(info, filename);
80	nframes_ = reader_->getNFrames();
81	int nblocks = nframes_ / nSnapshotPerBlock_;
82	if (nframes_ % int(nSnapshotPerBlock_) != 0) {
83	++nblocks;
84	}
85
86	for (int i = 0; i < nblocks; ++i) {
87	blocks_.push_back(SnapshotBlock(inSnapshotPerBlock_, (i+1)nSnapshotPerBlock_));
88	}
89	//the last block may not have nSnapshotPerBlock frames, we need to consider this special situation
90	blocks_.back().second = nframes_;
91
92	snapshots_.insert(snapshots_.begin(), nframes_, static_cast<Snapshot*>(NULL));
93
94	std::cout << "-----------------------------------------------------"<<std::endl;
95	std::cout << "BlockSnapshotManager memory report:" << std::endl;
96	std::cout << "\n";
97	// std::cout << " Physical Memory available:\t" << (unsigned long)physMem << " bytes" <<std::endl;
98	//std::cout << " Resident Memory in use:\t" << (unsigned long)rssMem << " bytes" <<std::endl;
99	//std::cout << "Memory available for OpenMD:\t" << (unsigned long)avaliablePhysMem << " bytes" <<std::endl;
100	std::cout << "Memory requested for OpenMD:\t" << (unsigned long)memSize_ << " bytes" <<std::endl;
101	std::cout << " Bytes per StuntDouble:\t" << (unsigned long)bytesPerStuntDouble <<std::endl;
102	std::cout << " Bytes per Frame:\t" << (unsigned long)bytesPerFrame <<std::endl;
103	std::cout << " Frame Capacity:\t" << (unsigned long)frameCapacity <<std::endl;
104	std::cout << " Frames in trajectory:\t" << (unsigned long)nframes_ <<std::endl;
105	std::cout << " Snapshots per Block:\t" << (unsigned long)nSnapshotPerBlock_ <<std::endl;
106	std::cout << " Total number of Blocks:\t" << (unsigned long)nblocks << std::endl;
107	std::cout << "-----------------------------------------------------"<<std::endl;
108
109	}
110
111
112	BlockSnapshotManager::~BlockSnapshotManager() {
113	currentSnapshot_ = NULL;
114	previousSnapshot_ = NULL;
115
116	delete reader_;
117
118	std::vector<int>::iterator i;
119	for (i = activeBlocks_.begin(); i != activeBlocks_.end(); ++i) {
120	if (*i != -1) {
121	unloadBlock(*i);
122	}
123	}
124	}
125
126	Snapshot* BlockSnapshotManager::getSnapshot(int id) {
127	currentSnapshot_ = snapshots_[id];
128	return snapshots_[id];
129	}
130
131	int BlockSnapshotManager::getNActiveBlocks() {
132	#ifdef __RWSTD
133	int count = 0;
134	std::count_if(activeBlocks_.begin(), activeBlocks_.end(), std::bind2nd(std::not_equal_to<int>(), -1), count);
135	return count;
136	#else
137	return std::count_if(activeBlocks_.begin(), activeBlocks_.end(), std::bind2nd(std::not_equal_to<int>(), -1));
138	#endif
139	}
140
141
142
143	bool BlockSnapshotManager::loadBlock(int block) {
144	std::vector<int>::iterator i = findActiveBlock(block);
145	bool loadSuccess;
146	if (i != activeBlocks_.end()) {
147	//if block is already in memory, just increast the reference count
148	++activeRefCount_[i - activeBlocks_.begin()];
149	loadSuccess = true;
150	} else if (getNActiveBlocks() < blockCapacity_){
151	//if number of active blocks is less than the block capacity, just load it
152	internalLoad(block);
153	loadSuccess = true;
154	} else if ( hasZeroRefBlock() ) {
155	//if already reach the block capacity, need to unload a block with 0 reference
156	int zeroRefBlock = getFirstZeroRefBlock();
157	assert(zeroRefBlock != -1);
158	internalUnload(zeroRefBlock);
159	internalLoad(block);
160	} else {
161	//reach the capacity and all blocks in memory are not zero reference
162	loadSuccess = false;
163	}
164
165	return loadSuccess;
166	}
167
168	bool BlockSnapshotManager::unloadBlock(int block) {
169	bool unloadSuccess;
170	std::vector<int>::iterator i = findActiveBlock(block);
171
172	if (i != activeBlocks_.end()){
173	--activeRefCount_[i - activeBlocks_.begin()];
174	if (activeRefCount_[i - activeBlocks_.begin()] < 0) {
175	//in case, unloadBlock called multiple times
176	activeRefCount_[i - activeBlocks_.begin()] = 0;
177	}
178
179	unloadSuccess = true;
180	} else {
181	unloadSuccess = false;
182	}
183
184	return unloadSuccess;
185	}
186
187	void BlockSnapshotManager::internalLoad(int block) {
188
189	for (int i = blocks_[block].first; i < blocks_[block].second; ++i) {
190	snapshots_[i] = loadFrame(i);
191	}
192
193	std::vector<int>::iterator j;
194	j = std::find(activeBlocks_.begin(), activeBlocks_.end(), -1);
195	assert(j != activeBlocks_.end());
196	*j = block;
197	++activeRefCount_[j - activeBlocks_.begin()];
198	}
199
200	void BlockSnapshotManager::internalUnload(int block) {
201	for (int i = blocks_[block].first; i < blocks_[block].second; ++i) {
202	delete snapshots_[i];
203	snapshots_[i] = NULL;
204	}
205	std::vector<int>::iterator j;
206	j = std::find(activeBlocks_.begin(), activeBlocks_.end(), block);
207	assert(j != activeBlocks_.end());
208	*j = -1;
209	}
210
211	bool BlockSnapshotManager::hasZeroRefBlock(){
212	return std::find(activeRefCount_.begin(), activeRefCount_.end(), 0) != activeRefCount_.end() ? true : false;
213	}
214
215	int BlockSnapshotManager::getFirstZeroRefBlock(){
216	std::vector<int>::iterator i = std::find(activeRefCount_.begin(), activeRefCount_.end(), 0);
217	return i != activeRefCount_.end() ? activeBlocks_[i - activeRefCount_.begin()] : -1;
218	}
219
220	std::vector<int> BlockSnapshotManager::getActiveBlocks() {
221	std::vector<int> result;
222	OpenMD::copy_if(activeBlocks_.begin(), activeBlocks_.end(), std::back_inserter(result),
223	std::bind2nd(std::not_equal_to<int>(), -1));
224	return result;
225	}
226
227	Snapshot* BlockSnapshotManager::loadFrame(int frame){
228	Snapshot* snapshot = new Snapshot(nAtoms_, nRigidBodies_, nCutoffGroups_, getStorageLayout());
229	snapshot->setID(frame);
230	snapshot->clearDerivedProperties();
231
232	/** @todo fixed me */
233	Snapshot* oldSnapshot = currentSnapshot_;
234	currentSnapshot_ = snapshot;
235	reader_->readFrame(frame);
236
237	// What was this for? It doesn't make sense!
238	//currentSnapshot_ = oldSnapshot;
239
240	return snapshot;
241	}
242
243	int BlockSnapshotManager::getNFrames() {
244	return reader_->getNFrames();
245	}
246
247	void BlockSnapshotManager::needCOMprops(bool ncp) {
248	reader_->setNeedCOMprops(ncp);
249	}
250
251	}