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root/OpenMD/trunk/src/brains/SimCreator.cpp

Comparing trunk/src/brains/SimCreator.cpp (file contents):
Revision 273 by tim, Tue Jan 25 17:45:23 2005 UTC vs.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC

#	Line 1 | Line 1
1	<	/*
1	>	/*
2		* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3		*
4		* The University of Notre Dame grants you ("Licensee") a
#	Line 6 | Line 6
6		* redistribute this software in source and binary code form, provided
7		* that the following conditions are met:
8		*
9	<	* 1. Acknowledgement of the program authors must be made in any
10	<	*    publication of scientific results based in part on use of the
11	<	*    program.  An acceptable form of acknowledgement is citation of
12	<	*    the article in which the program was described (Matthew
13	<	*    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	<	*    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	<	*    Parallel Simulation Engine for Molecular Dynamics,"
16	<	*    J. Comput. Chem. 26, pp. 252-271 (2005))
17	<	*
18	<	* 2. Redistributions of source code must retain the above copyright
9	>	* 1. Redistributions of source code must retain the above copyright
10		*    notice, this list of conditions and the following disclaimer.
11		*
12	<	* 3. Redistributions in binary form must reproduce the above copyright
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.
#	Line 37 | Line 28
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
43		/**
#	Line 46 | Line 47
47		* @time 13:51am
48		* @version 1.0
49		*/
50	+	#include <exception>
51	+	#include <iostream>
52	+	#include <sstream>
53	+	#include <string>
54
50	–	#include <sprng.h>
51	–
55		#include "brains/MoleculeCreator.hpp"
56		#include "brains/SimCreator.hpp"
57		#include "brains/SimSnapshotManager.hpp"
58		#include "io/DumpReader.hpp"
59	<	#include "io/parse_me.h"
57	<	#include "UseTheForce/ForceFieldFactory.hpp"
59	>	#include "brains/ForceField.hpp"
60		#include "utils/simError.h"
61		#include "utils/StringUtils.hpp"
62	<	#ifdef IS_MPI
63	<	#include "io/mpiBASS.h"
64	<	#include "math/randomSPRNG.hpp"
65	<	#endif
62	>	#include "math/SeqRandNumGen.hpp"
63	>	#include "mdParser/MDLexer.hpp"
64	>	#include "mdParser/MDParser.hpp"
65	>	#include "mdParser/MDTreeParser.hpp"
66	>	#include "mdParser/SimplePreprocessor.hpp"
67	>	#include "antlr/ANTLRException.hpp"
68	>	#include "antlr/TokenStreamRecognitionException.hpp"
69	>	#include "antlr/TokenStreamIOException.hpp"
70	>	#include "antlr/TokenStreamException.hpp"
71	>	#include "antlr/RecognitionException.hpp"
72	>	#include "antlr/CharStreamException.hpp"
73
74	<	namespace oopse {
74	>	#include "antlr/MismatchedCharException.hpp"
75	>	#include "antlr/MismatchedTokenException.hpp"
76	>	#include "antlr/NoViableAltForCharException.hpp"
77	>	#include "antlr/NoViableAltException.hpp"
78
79	<	void SimCreator::parseFile(const std::string mdFileName,  MakeStamps* stamps, Globals* simParams){
79	>	#include "types/DirectionalAdapter.hpp"
80	>	#include "types/MultipoleAdapter.hpp"
81	>	#include "types/EAMAdapter.hpp"
82	>	#include "types/SuttonChenAdapter.hpp"
83	>	#include "types/PolarizableAdapter.hpp"
84	>	#include "types/FixedChargeAdapter.hpp"
85	>	#include "types/FluctuatingChargeAdapter.hpp"
86
87		#ifdef IS_MPI
88	+	#include "mpi.h"
89	+	#include "math/ParallelRandNumGen.hpp"
90	+	#endif
91
92	<	if (worldRank == 0) {
93	<	#endif // is_mpi
92	>	namespace OpenMD {
93	>
94	>	Globals* SimCreator::parseFile(std::istream& rawMetaDataStream, const std::string& filename, int mdFileVersion, int startOfMetaDataBlock ){
95	>	Globals* simParams = NULL;
96	>	try {
97
98	<	simParams->initalize();
99	<	set_interface_stamps(stamps, simParams);
98	>	// Create a preprocessor that preprocesses md file into an ostringstream
99	>	std::stringstream ppStream;
100	>	#ifdef IS_MPI
101	>	int streamSize;
102	>	const int masterNode = 0;
103	>	int commStatus;
104	>	if (worldRank == masterNode) {
105	>	commStatus = MPI_Bcast(&mdFileVersion, 1, MPI_INT, masterNode, MPI_COMM_WORLD);
106	>	#endif
107	>	SimplePreprocessor preprocessor;
108	>	preprocessor.preprocess(rawMetaDataStream, filename, startOfMetaDataBlock, ppStream);
109	>
110	>	#ifdef IS_MPI
111	>	//brocasting the stream size
112	>	streamSize = ppStream.str().size() +1;
113	>	commStatus = MPI_Bcast(&streamSize, 1, MPI_LONG, masterNode, MPI_COMM_WORLD);
114
115	<	#ifdef IS_MPI
115	>	commStatus = MPI_Bcast(static_cast<void*>(const_cast<char*>(ppStream.str().c_str())), streamSize, MPI_CHAR, masterNode, MPI_COMM_WORLD);
116	>
117	>
118	>	} else {
119
120	<	mpiEventInit();
120	>	commStatus = MPI_Bcast(&mdFileVersion, 1, MPI_INT, masterNode, MPI_COMM_WORLD);
121
122	<	#endif
122	>	//get stream size
123	>	commStatus = MPI_Bcast(&streamSize, 1, MPI_LONG, masterNode, MPI_COMM_WORLD);
124
125	<	yacc_BASS(mdFileName.c_str());
125	>	char* buf = new char[streamSize];
126	>	assert(buf);
127	>
128	>	//receive file content
129	>	commStatus = MPI_Bcast(buf, streamSize, MPI_CHAR, masterNode, MPI_COMM_WORLD);
130	>
131	>	ppStream.str(buf);
132	>	delete [] buf;
133
134	<	#ifdef IS_MPI
134	>	}
135	>	#endif
136	>	// Create a scanner that reads from the input stream
137	>	MDLexer lexer(ppStream);
138	>	lexer.setFilename(filename);
139	>	lexer.initDeferredLineCount();
140	>
141	>	// Create a parser that reads from the scanner
142	>	MDParser parser(lexer);
143	>	parser.setFilename(filename);
144
145	<	throwMPIEvent(NULL);
146	<	} else {
147	<	set_interface_stamps(stamps, simParams);
148	<	mpiEventInit();
149	<	MPIcheckPoint();
150	<	mpiEventLoop();
145	>	// Create an observer that synchorizes file name change
146	>	FilenameObserver observer;
147	>	observer.setLexer(&lexer);
148	>	observer.setParser(&parser);
149	>	lexer.setObserver(&observer);
150	>
151	>	antlr::ASTFactory factory;
152	>	parser.initializeASTFactory(factory);
153	>	parser.setASTFactory(&factory);
154	>	parser.mdfile();
155	>
156	>	// Create a tree parser that reads information into Globals
157	>	MDTreeParser treeParser;
158	>	treeParser.initializeASTFactory(factory);
159	>	treeParser.setASTFactory(&factory);
160	>	simParams = treeParser.walkTree(parser.getAST());
161		}
162
163	<	#endif
163	>
164	>	catch(antlr::MismatchedCharException& e) {
165	>	sprintf(painCave.errMsg,
166	>	"parser exception: %s %s:%d:%d\n",
167	>	e.getMessage().c_str(),e.getFilename().c_str(), e.getLine(), e.getColumn());
168	>	painCave.isFatal = 1;
169	>	simError();
170	>	}
171	>	catch(antlr::MismatchedTokenException &e) {
172	>	sprintf(painCave.errMsg,
173	>	"parser exception: %s %s:%d:%d\n",
174	>	e.getMessage().c_str(),e.getFilename().c_str(), e.getLine(), e.getColumn());
175	>	painCave.isFatal = 1;
176	>	simError();
177	>	}
178	>	catch(antlr::NoViableAltForCharException &e) {
179	>	sprintf(painCave.errMsg,
180	>	"parser exception: %s %s:%d:%d\n",
181	>	e.getMessage().c_str(),e.getFilename().c_str(), e.getLine(), e.getColumn());
182	>	painCave.isFatal = 1;
183	>	simError();
184	>	}
185	>	catch(antlr::NoViableAltException &e) {
186	>	sprintf(painCave.errMsg,
187	>	"parser exception: %s %s:%d:%d\n",
188	>	e.getMessage().c_str(),e.getFilename().c_str(), e.getLine(), e.getColumn());
189	>	painCave.isFatal = 1;
190	>	simError();
191	>	}
192	>
193	>	catch(antlr::TokenStreamRecognitionException& e) {
194	>	sprintf(painCave.errMsg,
195	>	"parser exception: %s %s:%d:%d\n",
196	>	e.getMessage().c_str(),e.getFilename().c_str(), e.getLine(), e.getColumn());
197	>	painCave.isFatal = 1;
198	>	simError();
199	>	}
200	>
201	>	catch(antlr::TokenStreamIOException& e) {
202	>	sprintf(painCave.errMsg,
203	>	"parser exception: %s\n",
204	>	e.getMessage().c_str());
205	>	painCave.isFatal = 1;
206	>	simError();
207	>	}
208	>
209	>	catch(antlr::TokenStreamException& e) {
210	>	sprintf(painCave.errMsg,
211	>	"parser exception: %s\n",
212	>	e.getMessage().c_str());
213	>	painCave.isFatal = 1;
214	>	simError();
215	>	}
216	>	catch (antlr::RecognitionException& e) {
217	>	sprintf(painCave.errMsg,
218	>	"parser exception: %s %s:%d:%d\n",
219	>	e.getMessage().c_str(),e.getFilename().c_str(), e.getLine(), e.getColumn());
220	>	painCave.isFatal = 1;
221	>	simError();
222	>	}
223	>	catch (antlr::CharStreamException& e) {
224	>	sprintf(painCave.errMsg,
225	>	"parser exception: %s\n",
226	>	e.getMessage().c_str());
227	>	painCave.isFatal = 1;
228	>	simError();
229	>	}
230	>	catch (OpenMDException& e) {
231	>	sprintf(painCave.errMsg,
232	>	"%s\n",
233	>	e.getMessage().c_str());
234	>	painCave.isFatal = 1;
235	>	simError();
236	>	}
237	>	catch (std::exception& e) {
238	>	sprintf(painCave.errMsg,
239	>	"parser exception: %s\n",
240	>	e.what());
241	>	painCave.isFatal = 1;
242	>	simError();
243	>	}
244
245	<	}
246	<
247	<	SimInfo*  SimCreator::createSim(const std::string & mdFileName, bool loadInitCoords) {
245	>	simParams->setMDfileVersion(mdFileVersion);
246	>	return simParams;
247	>	}
248	>
249	>	SimInfo*  SimCreator::createSim(const std::string & mdFileName,
250	>	bool loadInitCoords) {
251
252	<	MakeStamps * stamps = new MakeStamps();
252	>	const int bufferSize = 65535;
253	>	char buffer[bufferSize];
254	>	int lineNo = 0;
255	>	std::string mdRawData;
256	>	int metaDataBlockStart = -1;
257	>	int metaDataBlockEnd = -1;
258	>	int i;
259	>	streamoff mdOffset;
260	>	int mdFileVersion;
261
262	<	Globals * simParams = new Globals();
262	>	#ifdef IS_MPI
263	>	const int masterNode = 0;
264	>	if (worldRank == masterNode) {
265	>	#endif
266
267	<	//parse meta-data file
268	<	parseFile(mdFileName, stamps, simParams);
267	>	std::ifstream mdFile_(mdFileName.c_str());
268	>
269	>	if (mdFile_.fail()) {
270	>	sprintf(painCave.errMsg,
271	>	"SimCreator: Cannot open file: %s\n",
272	>	mdFileName.c_str());
273	>	painCave.isFatal = 1;
274	>	simError();
275	>	}
276
277	<	//create the force field
278	<	ForceField * ff = ForceFieldFactory::getInstance()->createForceField(
279	<	simParams->getForceField());
280	<
281	<	if (ff == NULL) {
282	<	sprintf(painCave.errMsg, "ForceField Factory can not create %s force field\n",
283	<	simParams->getForceField());
284	<	painCave.isFatal = 1;
285	<	simError();
277	>	mdFile_.getline(buffer, bufferSize);
278	>	++lineNo;
279	>	std::string line = trimLeftCopy(buffer);
280	>	i = CaseInsensitiveFind(line, "<OpenMD");
281	>	if (static_cast<size_t>(i) == string::npos) {
282	>	// try the older file strings to see if that works:
283	>	i = CaseInsensitiveFind(line, "<OOPSE");
284	>	}
285	>
286	>	if (static_cast<size_t>(i) == string::npos) {
287	>	// still no luck!
288	>	sprintf(painCave.errMsg,
289	>	"SimCreator: File: %s is not a valid OpenMD file!\n",
290	>	mdFileName.c_str());
291	>	painCave.isFatal = 1;
292	>	simError();
293	>	}
294	>
295	>	// found the correct opening string, now try to get the file
296	>	// format version number.
297	>
298	>	StringTokenizer tokenizer(line, "=<> \t\n\r");
299	>	std::string fileType = tokenizer.nextToken();
300	>	toUpper(fileType);
301	>
302	>	mdFileVersion = 0;
303	>
304	>	if (fileType == "OPENMD") {
305	>	while (tokenizer.hasMoreTokens()) {
306	>	std::string token(tokenizer.nextToken());
307	>	toUpper(token);
308	>	if (token == "VERSION") {
309	>	mdFileVersion = tokenizer.nextTokenAsInt();
310	>	break;
311	>	}
312	>	}
313	>	}
314	>
315	>	//scan through the input stream and find MetaData tag
316	>	while(mdFile_.getline(buffer, bufferSize)) {
317	>	++lineNo;
318	>
319	>	std::string line = trimLeftCopy(buffer);
320	>	if (metaDataBlockStart == -1) {
321	>	i = CaseInsensitiveFind(line, "<MetaData>");
322	>	if (i != string::npos) {
323	>	metaDataBlockStart = lineNo;
324	>	mdOffset = mdFile_.tellg();
325	>	}
326	>	} else {
327	>	i = CaseInsensitiveFind(line, "</MetaData>");
328	>	if (i != string::npos) {
329	>	metaDataBlockEnd = lineNo;
330	>	}
331	>	}
332	>	}
333	>
334	>	if (metaDataBlockStart == -1) {
335	>	sprintf(painCave.errMsg,
336	>	"SimCreator: File: %s did not contain a <MetaData> tag!\n",
337	>	mdFileName.c_str());
338	>	painCave.isFatal = 1;
339	>	simError();
340	>	}
341	>	if (metaDataBlockEnd == -1) {
342	>	sprintf(painCave.errMsg,
343	>	"SimCreator: File: %s did not contain a closed MetaData block!\n",
344	>	mdFileName.c_str());
345	>	painCave.isFatal = 1;
346	>	simError();
347	>	}
348	>
349	>	mdFile_.clear();
350	>	mdFile_.seekg(0);
351	>	mdFile_.seekg(mdOffset);
352	>
353	>	mdRawData.clear();
354	>
355	>	for (int i = 0; i < metaDataBlockEnd - metaDataBlockStart - 1; ++i) {
356	>	mdFile_.getline(buffer, bufferSize);
357	>	mdRawData += buffer;
358	>	mdRawData += "\n";
359	>	}
360	>
361	>	mdFile_.close();
362	>
363	>	#ifdef IS_MPI
364		}
365	+	#endif
366
367	+	std::stringstream rawMetaDataStream(mdRawData);
368	+
369	+	//parse meta-data file
370	+	Globals* simParams = parseFile(rawMetaDataStream, mdFileName, mdFileVersion,
371	+	metaDataBlockStart + 1);
372	+
373	+	//create the force field
374	+	ForceField * ff = new ForceField(simParams->getForceField());
375	+
376	+	if (ff == NULL) {
377	+	sprintf(painCave.errMsg,
378	+	"ForceField Factory can not create %s force field\n",
379	+	simParams->getForceField().c_str());
380	+	painCave.isFatal = 1;
381	+	simError();
382	+	}
383	+
384		if (simParams->haveForceFieldFileName()) {
385	<	ff->setForceFieldFileName(simParams->getForceFieldFileName());
385	>	ff->setForceFieldFileName(simParams->getForceFieldFileName());
386		}
387
388		std::string forcefieldFileName;
389		forcefieldFileName = ff->getForceFieldFileName();
390	<
390	>
391		if (simParams->haveForceFieldVariant()) {
392	<	//If the force field has variant, the variant force field name will be
393	<	//Base.variant.frc. For exampel EAM.u6.frc
394	<
395	<	std::string variant = simParams->getForceFieldVariant();
396	<
397	<	std::string::size_type pos = forcefieldFileName.rfind(".frc");
398	<	variant = "." + variant;
399	<	if (pos != std::string::npos) {
400	<	forcefieldFileName.insert(pos, variant);
401	<	} else {
402	<	//If the default force field file name does not containt .frc suffix, just append the .variant
403	<	forcefieldFileName.append(variant);
404	<	}
392	>	//If the force field has variant, the variant force field name will be
393	>	//Base.variant.frc. For exampel EAM.u6.frc
394	>
395	>	std::string variant = simParams->getForceFieldVariant();
396	>
397	>	std::string::size_type pos = forcefieldFileName.rfind(".frc");
398	>	variant = "." + variant;
399	>	if (pos != std::string::npos) {
400	>	forcefieldFileName.insert(pos, variant);
401	>	} else {
402	>	//If the default force field file name does not containt .frc suffix, just append the .variant
403	>	forcefieldFileName.append(variant);
404	>	}
405		}
406
407		ff->parse(forcefieldFileName);
143	–
144	–	//extract the molecule stamps
145	–	std::vector < std::pair<MoleculeStamp *, int> > moleculeStampPairs;
146	–	compList(stamps, simParams, moleculeStampPairs);
147	–
408		//create SimInfo
409	<	SimInfo * info = new SimInfo(moleculeStampPairs, ff, simParams);
409	>	SimInfo * info = new SimInfo(ff, simParams);
410
411	<	//gather parameters (SimCreator only retrieves part of the parameters)
411	>	info->setRawMetaData(mdRawData);
412	>
413	>	//gather parameters (SimCreator only retrieves part of the
414	>	//parameters)
415		gatherParameters(info, mdFileName);
416	<
416	>
417		//divide the molecules and determine the global index of molecules
418		#ifdef IS_MPI
419		divideMolecules(info);
420		#endif
421	<
421	>
422		//create the molecules
423		createMolecules(info);
424	+
425	+	//find the storage layout
426
427	+	int storageLayout = computeStorageLayout(info);
428
429	<	//allocate memory for DataStorage(circular reference, need to break it)
430	<	info->setSnapshotManager(new SimSnapshotManager(info));
429	>	//allocate memory for DataStorage(circular reference, need to
430	>	//break it)
431	>	info->setSnapshotManager(new SimSnapshotManager(info, storageLayout));
432
433	<	//set the global index of atoms, rigidbodies and cutoffgroups (only need to be set once, the
434	<	//global index will never change again). Local indices of atoms and rigidbodies are already set by
435	<	//MoleculeCreator class which actually delegates the responsibility to LocalIndexManager.
433	>	//set the global index of atoms, rigidbodies and cutoffgroups
434	>	//(only need to be set once, the global index will never change
435	>	//again). Local indices of atoms and rigidbodies are already set
436	>	//by MoleculeCreator class which actually delegates the
437	>	//responsibility to LocalIndexManager.
438		setGlobalIndex(info);
439	<
440	<	//Alought addExculdePairs is called inside SimInfo's addMolecule method, at that point
441	<	//atoms don't have the global index yet  (their global index are all initialized to -1).
442	<	//Therefore we have to call addExcludePairs explicitly here. A way to work around is that
443	<	//we can determine the beginning global indices of atoms before they get created.
439	>
440	>	//Although addInteractionPairs is called inside SimInfo's addMolecule
441	>	//method, at that point atoms don't have the global index yet
442	>	//(their global index are all initialized to -1).  Therefore we
443	>	//have to call addInteractionPairs explicitly here. A way to work
444	>	//around is that we can determine the beginning global indices of
445	>	//atoms before they get created.
446		SimInfo::MoleculeIterator mi;
447		Molecule* mol;
448		for (mol= info->beginMolecule(mi); mol != NULL; mol = info->nextMolecule(mi)) {
449	<	info->addExcludePairs(mol);
449	>	info->addInteractionPairs(mol);
450		}
451
181	–
182	–	//load initial coordinates, some extra information are pushed into SimInfo's property map ( such as
183	–	//eta, chi for NPT integrator)
452		if (loadInitCoords)
453	<	loadCoordinates(info);
186	<
453	>	loadCoordinates(info, mdFileName);
454		return info;
455	<	}
456	<
457	<	void SimCreator::gatherParameters(SimInfo *info, const std::string& mdfile) {
458	<
459	<	//setup seed for random number generator
193	<	int seedValue;
194	<	Globals * simParams = info->getSimParams();
195	<
196	<	if (simParams->haveSeed()) {
197	<	seedValue = simParams->getSeed();
198	<
199	<	if (seedValue < 100000000 ) {
200	<	sprintf(painCave.errMsg,
201	<	"Seed for sprng library should contain at least 9 digits\n"
202	<	"OOPSE will generate a seed for user\n");
203	<
204	<	painCave.isFatal = 0;
205	<	simError();
206	<
207	<	//using seed generated by system instead of invalid seed set by user
208	<
209	<	#ifndef IS_MPI
210	<
211	<	seedValue = make_sprng_seed();
212	<
213	<	#else
214	<
215	<	if (worldRank == 0) {
216	<	seedValue = make_sprng_seed();
217	<	}
218	<
219	<	MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);
220	<
221	<	#endif
222	<
223	<	} //end if (seedValue /1000000000 == 0)
224	<	} else {
225	<
226	<	#ifndef IS_MPI
227	<
228	<	seedValue = make_sprng_seed();
229	<
230	<	#else
231	<
232	<	if (worldRank == 0) {
233	<	seedValue = make_sprng_seed();
234	<	}
235	<
236	<	MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);
237	<
238	<	#endif
239	<
240	<	} //end of simParams->haveSeed()
241	<
242	<	info->setSeed(seedValue);
243	<
244	<
245	<	//figure out the ouput file names
455	>	}
456	>
457	>	void SimCreator::gatherParameters(SimInfo *info, const std::string& mdfile) {
458	>
459	>	//figure out the output file names
460		std::string prefix;
461	<
461	>
462		#ifdef IS_MPI
463	<
463	>
464		if (worldRank == 0) {
465		#endif // is_mpi
466	<
467	<	if (simParams->haveFinalConfig()) {
468	<	prefix = getPrefix(simParams->getFinalConfig());
469	<	} else {
470	<	prefix = getPrefix(mdfile);
471	<	}
472	<
473	<	info->setFinalConfigFileName(prefix + ".eor");
474	<	info->setDumpFileName(prefix + ".dump");
475	<	info->setStatFileName(prefix + ".stat");
476	<
466	>	Globals * simParams = info->getSimParams();
467	>	if (simParams->haveFinalConfig()) {
468	>	prefix = getPrefix(simParams->getFinalConfig());
469	>	} else {
470	>	prefix = getPrefix(mdfile);
471	>	}
472	>
473	>	info->setFinalConfigFileName(prefix + ".eor");
474	>	info->setDumpFileName(prefix + ".dump");
475	>	info->setStatFileName(prefix + ".stat");
476	>	info->setRestFileName(prefix + ".zang");
477	>
478		#ifdef IS_MPI
479	<
479	>
480		}
481	<
481	>
482		#endif
483	<
484	<	}
485	<
483	>
484	>	}
485	>
486		#ifdef IS_MPI
487	<	void SimCreator::divideMolecules(SimInfo *info) {
488	<	double numerator;
489	<	double denominator;
490	<	double precast;
491	<	double x;
492	<	double y;
493	<	double a;
487	>	void SimCreator::divideMolecules(SimInfo *info) {
488	>	RealType numerator;
489	>	RealType denominator;
490	>	RealType precast;
491	>	RealType x;
492	>	RealType y;
493	>	RealType a;
494		int old_atoms;
495		int add_atoms;
496		int new_atoms;
#	Line 287 | Line 502 | void SimCreator::divideMolecules(SimInfo *info) {
502		int which_proc;
503		int nProcessors;
504		std::vector<int> atomsPerProc;
290	–	randomSPRNG myRandom(info->getSeed());
505		int nGlobalMols = info->getNGlobalMolecules();
506		std::vector<int> molToProcMap(nGlobalMols, -1); // default to an error condition:
507
508		MPI_Comm_size(MPI_COMM_WORLD, &nProcessors);
509	<
509	>
510		if (nProcessors > nGlobalMols) {
511	<	sprintf(painCave.errMsg,
512	<	"nProcessors (%d) > nMol (%d)\n"
513	<	"\tThe number of processors is larger than\n"
514	<	"\tthe number of molecules.  This will not result in a \n"
515	<	"\tusable division of atoms for force decomposition.\n"
516	<	"\tEither try a smaller number of processors, or run the\n"
517	<	"\tsingle-processor version of OOPSE.\n", nProcessors, nGlobalMols);
518	<
519	<	painCave.isFatal = 1;
520	<	simError();
511	>	sprintf(painCave.errMsg,
512	>	"nProcessors (%d) > nMol (%d)\n"
513	>	"\tThe number of processors is larger than\n"
514	>	"\tthe number of molecules.  This will not result in a \n"
515	>	"\tusable division of atoms for force decomposition.\n"
516	>	"\tEither try a smaller number of processors, or run the\n"
517	>	"\tsingle-processor version of OpenMD.\n", nProcessors, nGlobalMols);
518	>
519	>	painCave.isFatal = 1;
520	>	simError();
521		}
522	<
522	>
523	>	int seedValue;
524	>	Globals * simParams = info->getSimParams();
525	>	SeqRandNumGen* myRandom; //divide labor does not need Parallel random number generator
526	>	if (simParams->haveSeed()) {
527	>	seedValue = simParams->getSeed();
528	>	myRandom = new SeqRandNumGen(seedValue);
529	>	}else {
530	>	myRandom = new SeqRandNumGen();
531	>	}
532	>
533	>
534		a = 3.0 * nGlobalMols / info->getNGlobalAtoms();
535	<
535	>
536		//initialize atomsPerProc
537		atomsPerProc.insert(atomsPerProc.end(), nProcessors, 0);
538	<
538	>
539		if (worldRank == 0) {
540	<	numerator = info->getNGlobalAtoms();
541	<	denominator = nProcessors;
542	<	precast = numerator / denominator;
543	<	nTarget = (int)(precast + 0.5);
544	<
545	<	for(i = 0; i < nGlobalMols; i++) {
546	<	done = 0;
547	<	loops = 0;
548	<
549	<	while (!done) {
550	<	loops++;
551	<
552	<	// Pick a processor at random
553	<
554	<	which_proc = (int) (myRandom.getRandom() * nProcessors);
555	<
556	<	//get the molecule stamp first
557	<	int stampId = info->getMoleculeStampId(i);
558	<	MoleculeStamp * moleculeStamp = info->getMoleculeStamp(stampId);
559	<
560	<	// How many atoms does this processor have so far?
561	<	old_atoms = atomsPerProc[which_proc];
562	<	add_atoms = moleculeStamp->getNAtoms();
563	<	new_atoms = old_atoms + add_atoms;
564	<
565	<	// If we've been through this loop too many times, we need
566	<	// to just give up and assign the molecule to this processor
567	<	// and be done with it.
568	<
569	<	if (loops > 100) {
570	<	sprintf(painCave.errMsg,
571	<	"I've tried 100 times to assign molecule %d to a "
572	<	" processor, but can't find a good spot.\n"
573	<	"I'm assigning it at random to processor %d.\n",
574	<	i, which_proc);
575	<
576	<	painCave.isFatal = 0;
577	<	simError();
578	<
579	<	molToProcMap[i] = which_proc;
580	<	atomsPerProc[which_proc] += add_atoms;
581	<
582	<	done = 1;
583	<	continue;
584	<	}
585	<
586	<	// If we can add this molecule to this processor without sending
587	<	// it above nTarget, then go ahead and do it:
588	<
589	<	if (new_atoms <= nTarget) {
590	<	molToProcMap[i] = which_proc;
591	<	atomsPerProc[which_proc] += add_atoms;
592	<
593	<	done = 1;
594	<	continue;
595	<	}
596	<
597	<	// The only situation left is when new_atoms > nTarget.  We
598	<	// want to accept this with some probability that dies off the
599	<	// farther we are from nTarget
600	<
601	<	// roughly:  x = new_atoms - nTarget
602	<	//           Pacc(x) = exp(- a * x)
603	<	// where a = penalty / (average atoms per molecule)
604	<
605	<	x = (double)(new_atoms - nTarget);
606	<	y = myRandom.getRandom();
607	<
608	<	if (y < exp(- a * x)) {
609	<	molToProcMap[i] = which_proc;
610	<	atomsPerProc[which_proc] += add_atoms;
611	<
612	<	done = 1;
613	<	continue;
614	<	} else {
615	<	continue;
616	<	}
392	<	}
540	>	numerator = info->getNGlobalAtoms();
541	>	denominator = nProcessors;
542	>	precast = numerator / denominator;
543	>	nTarget = (int)(precast + 0.5);
544	>
545	>	for(i = 0; i < nGlobalMols; i++) {
546	>	done = 0;
547	>	loops = 0;
548	>
549	>	while (!done) {
550	>	loops++;
551	>
552	>	// Pick a processor at random
553	>
554	>	which_proc = (int) (myRandom->rand() * nProcessors);
555	>
556	>	//get the molecule stamp first
557	>	int stampId = info->getMoleculeStampId(i);
558	>	MoleculeStamp * moleculeStamp = info->getMoleculeStamp(stampId);
559	>
560	>	// How many atoms does this processor have so far?
561	>	old_atoms = atomsPerProc[which_proc];
562	>	add_atoms = moleculeStamp->getNAtoms();
563	>	new_atoms = old_atoms + add_atoms;
564	>
565	>	// If we've been through this loop too many times, we need
566	>	// to just give up and assign the molecule to this processor
567	>	// and be done with it.
568	>
569	>	if (loops > 100) {
570	>	sprintf(painCave.errMsg,
571	>	"I've tried 100 times to assign molecule %d to a "
572	>	" processor, but can't find a good spot.\n"
573	>	"I'm assigning it at random to processor %d.\n",
574	>	i, which_proc);
575	>
576	>	painCave.isFatal = 0;
577	>	simError();
578	>
579	>	molToProcMap[i] = which_proc;
580	>	atomsPerProc[which_proc] += add_atoms;
581	>
582	>	done = 1;
583	>	continue;
584	>	}
585	>
586	>	// If we can add this molecule to this processor without sending
587	>	// it above nTarget, then go ahead and do it:
588	>
589	>	if (new_atoms <= nTarget) {
590	>	molToProcMap[i] = which_proc;
591	>	atomsPerProc[which_proc] += add_atoms;
592	>
593	>	done = 1;
594	>	continue;
595	>	}
596	>
597	>	// The only situation left is when new_atoms > nTarget.  We
598	>	// want to accept this with some probability that dies off the
599	>	// farther we are from nTarget
600	>
601	>	// roughly:  x = new_atoms - nTarget
602	>	//           Pacc(x) = exp(- a * x)
603	>	// where a = penalty / (average atoms per molecule)
604	>
605	>	x = (RealType)(new_atoms - nTarget);
606	>	y = myRandom->rand();
607	>
608	>	if (y < exp(- a * x)) {
609	>	molToProcMap[i] = which_proc;
610	>	atomsPerProc[which_proc] += add_atoms;
611	>
612	>	done = 1;
613	>	continue;
614	>	} else {
615	>	continue;
616	>	}
617		}
618	<
619	<	// Spray out this nonsense to all other processors:
620	<
621	<	MPI_Bcast(&molToProcMap[0], nGlobalMols, MPI_INT, 0, MPI_COMM_WORLD);
618	>	}
619	>
620	>	delete myRandom;
621	>
622	>	// Spray out this nonsense to all other processors:
623	>
624	>	MPI_Bcast(&molToProcMap[0], nGlobalMols, MPI_INT, 0, MPI_COMM_WORLD);
625		} else {
626	<
627	<	// Listen to your marching orders from processor 0:
628	<
629	<	MPI_Bcast(&molToProcMap[0], nGlobalMols, MPI_INT, 0, MPI_COMM_WORLD);
626	>
627	>	// Listen to your marching orders from processor 0:
628	>
629	>	MPI_Bcast(&molToProcMap[0], nGlobalMols, MPI_INT, 0, MPI_COMM_WORLD);
630		}
631	<
631	>
632		info->setMolToProcMap(molToProcMap);
633		sprintf(checkPointMsg,
634		"Successfully divided the molecules among the processors.\n");
635	<	MPIcheckPoint();
636	<	}
637	<
635	>	errorCheckPoint();
636	>	}
637	>
638		#endif
639	<
640	<	void SimCreator::createMolecules(SimInfo *info) {
639	>
640	>	void SimCreator::createMolecules(SimInfo *info) {
641		MoleculeCreator molCreator;
642		int stampId;
643	<
643	>
644		for(int i = 0; i < info->getNGlobalMolecules(); i++) {
645	<
645	>
646		#ifdef IS_MPI
647	<
648	<	if (info->getMolToProc(i) == worldRank) {
647	>
648	>	if (info->getMolToProc(i) == worldRank) {
649		#endif
650	<
651	<	stampId = info->getMoleculeStampId(i);
652	<	Molecule * mol = molCreator.createMolecule(info->getForceField(), info->getMoleculeStamp(stampId),
653	<	stampId, i, info->getLocalIndexManager());
654	<
655	<	info->addMolecule(mol);
656	<
650	>
651	>	stampId = info->getMoleculeStampId(i);
652	>	Molecule * mol = molCreator.createMolecule(info->getForceField(),
653	>	info->getMoleculeStamp(stampId),
654	>	stampId, i,
655	>	info->getLocalIndexManager());
656	>
657	>	info->addMolecule(mol);
658	>
659		#ifdef IS_MPI
660	<
661	<	}
662	<
660	>
661	>	}
662	>
663		#endif
664	<
664	>
665		} //end for(int i=0)
666	<	}
666	>	}
667	>
668	>	int SimCreator::computeStorageLayout(SimInfo* info) {
669
670	<	void SimCreator::compList(MakeStamps *stamps, Globals* simParams,
671	<	std::vector < std::pair<MoleculeStamp *, int> > &moleculeStampPairs) {
672	<	int i;
673	<	char * id;
674	<	MoleculeStamp * currentStamp;
675	<	Component** the_components = simParams->getComponents();
676	<	int n_components = simParams->getNComponents();
670	>	Globals* simParams = info->getSimParams();
671	>	int nRigidBodies = info->getNGlobalRigidBodies();
672	>	set<AtomType*> atomTypes = info->getSimulatedAtomTypes();
673	>	set<AtomType*>::iterator i;
674	>	bool hasDirectionalAtoms = false;
675	>	bool hasFixedCharge = false;
676	>	bool hasMultipoles = false;
677	>	bool hasPolarizable = false;
678	>	bool hasFluctuatingCharge = false;
679	>	bool hasMetallic = false;
680	>	int storageLayout = 0;
681	>	storageLayout |= DataStorage::dslPosition;
682	>	storageLayout |= DataStorage::dslVelocity;
683	>	storageLayout |= DataStorage::dslForce;
684
685	<	if (!simParams->haveNMol()) {
448	<	// we don't have the total number of molecules, so we assume it is
449	<	// given in each component
685	>	for (i = atomTypes.begin(); i != atomTypes.end(); ++i) {
686
687	<	for(i = 0; i < n_components; i++) {
688	<	if (!the_components[i]->haveNMol()) {
689	<	// we have a problem
690	<	sprintf(painCave.errMsg,
691	<	"SimCreator Error. No global NMol or component NMol given.\n"
692	<	"\tCannot calculate the number of atoms.\n");
687	>	DirectionalAdapter da = DirectionalAdapter( (*i) );
688	>	MultipoleAdapter ma = MultipoleAdapter( (*i) );
689	>	EAMAdapter ea = EAMAdapter( (*i) );
690	>	SuttonChenAdapter sca = SuttonChenAdapter( (*i) );
691	>	PolarizableAdapter pa = PolarizableAdapter( (*i) );
692	>	FixedChargeAdapter fca = FixedChargeAdapter( (*i) );
693	>	FluctuatingChargeAdapter fqa = FluctuatingChargeAdapter( (*i) );
694
695	<	painCave.isFatal = 1;
696	<	simError();
697	<	}
698	<
699	<	id = the_components[i]->getType();
700	<	currentStamp = (stamps->extractMolStamp(id))->getStamp();
701	<
702	<	if (currentStamp == NULL) {
703	<	sprintf(painCave.errMsg,
704	<	"SimCreator error: Component \"%s\" was not found in the "
705	<	"list of declared molecules\n", id);
706	<
707	<	painCave.isFatal = 1;
708	<	simError();
709	<	}
710	<
711	<	moleculeStampPairs.push_back(
712	<	std::make_pair(currentStamp, the_components[i]->getNMol()));
713	<	} //end for (i = 0; i < n_components; i++)
714	<	} else {
715	<	sprintf(painCave.errMsg, "SimSetup error.\n"
716	<	"\tSorry, the ability to specify total"
717	<	" nMols and then give molfractions in the components\n"
718	<	"\tis not currently supported."
719	<	" Please give nMol in the components.\n");
695	>	if (da.isDirectional()){
696	>	hasDirectionalAtoms = true;
697	>	}
698	>	if (ma.isMultipole()){
699	>	hasMultipoles = true;
700	>	}
701	>	if (ea.isEAM() || sca.isSuttonChen()){
702	>	hasMetallic = true;
703	>	}
704	>	if ( fca.isFixedCharge() ){
705	>	hasFixedCharge = true;
706	>	}
707	>	if ( fqa.isFluctuatingCharge() ){
708	>	hasFluctuatingCharge = true;
709	>	}
710	>	if ( pa.isPolarizable() ){
711	>	hasPolarizable = true;
712	>	}
713	>	}
714	>
715	>	if (nRigidBodies > 0 || hasDirectionalAtoms) {
716	>	storageLayout |= DataStorage::dslAmat;
717	>	if(storageLayout & DataStorage::dslVelocity) {
718	>	storageLayout |= DataStorage::dslAngularMomentum;
719	>	}
720	>	if (storageLayout & DataStorage::dslForce) {
721	>	storageLayout |= DataStorage::dslTorque;
722	>	}
723	>	}
724	>	if (hasMultipoles) {
725	>	storageLayout |= DataStorage::dslElectroFrame;
726	>	}
727	>	if (hasFixedCharge || hasFluctuatingCharge) {
728	>	storageLayout |= DataStorage::dslSkippedCharge;
729	>	}
730	>	if (hasMetallic) {
731	>	storageLayout |= DataStorage::dslDensity;
732	>	storageLayout |= DataStorage::dslFunctional;
733	>	storageLayout |= DataStorage::dslFunctionalDerivative;
734	>	}
735	>	if (hasPolarizable) {
736	>	storageLayout |= DataStorage::dslElectricField;
737	>	}
738	>	if (hasFluctuatingCharge){
739	>	storageLayout |= DataStorage::dslFlucQPosition;
740	>	if(storageLayout & DataStorage::dslVelocity) {
741	>	storageLayout |= DataStorage::dslFlucQVelocity;
742	>	}
743	>	if (storageLayout & DataStorage::dslForce) {
744	>	storageLayout |= DataStorage::dslFlucQForce;
745	>	}
746	>	}
747	>
748	>	// if the user has asked for them, make sure we've got the memory for the
749	>	// objects defined.
750
751	<	painCave.isFatal = 1;
752	<	simError();
751	>	if (simParams->getOutputParticlePotential()) {
752	>	storageLayout |= DataStorage::dslParticlePot;
753		}
754
755	<	#ifdef IS_MPI
755	>	if (simParams->havePrintHeatFlux()) {
756	>	if (simParams->getPrintHeatFlux()) {
757	>	storageLayout |= DataStorage::dslParticlePot;
758	>	}
759	>	}
760
761	<	strcpy(checkPointMsg, "Component stamps successfully extracted\n");
762	<	MPIcheckPoint();
761	>	if (simParams->getOutputElectricField()) {
762	>	storageLayout |= DataStorage::dslElectricField;
763	>	}
764	>	if (simParams->getOutputFluctuatingCharges()) {
765	>	storageLayout |= DataStorage::dslFlucQPosition;
766	>	storageLayout |= DataStorage::dslFlucQVelocity;
767	>	storageLayout |= DataStorage::dslFlucQForce;
768	>	}
769
770	<	#endif // is_mpi
770	>	return storageLayout;
771	>	}
772
773	<	}
496	<
497	<	void SimCreator::setGlobalIndex(SimInfo *info) {
773	>	void SimCreator::setGlobalIndex(SimInfo *info) {
774		SimInfo::MoleculeIterator mi;
775		Molecule::AtomIterator ai;
776		Molecule::RigidBodyIterator ri;
777		Molecule::CutoffGroupIterator ci;
778	+	Molecule::IntegrableObjectIterator  ioi;
779		Molecule * mol;
780		Atom * atom;
781		RigidBody * rb;
#	Line 508 | Line 785 | void SimCreator::setGlobalIndex(SimInfo *info) {
785		int beginCutoffGroupIndex;
786		int nGlobalAtoms = info->getNGlobalAtoms();
787
511	–	#ifndef IS_MPI
512	–
788		beginAtomIndex = 0;
789	<	beginRigidBodyIndex = 0;
789	>	//rigidbody's index begins right after atom's
790	>	beginRigidBodyIndex = info->getNGlobalAtoms();
791		beginCutoffGroupIndex = 0;
792
793	<	#else
793	>	for(int i = 0; i < info->getNGlobalMolecules(); i++) {
794	>
795	>	#ifdef IS_MPI
796	>	if (info->getMolToProc(i) == worldRank) {
797	>	#endif
798	>	// stuff to do if I own this molecule
799	>	mol = info->getMoleculeByGlobalIndex(i);
800
519	–	int nproc;
520	–	int myNode;
521	–
522	–	myNode = worldRank;
523	–	MPI_Comm_size(MPI_COMM_WORLD, &nproc);
524	–
525	–	std::vector < int > tmpAtomsInProc(nproc, 0);
526	–	std::vector < int > tmpRigidBodiesInProc(nproc, 0);
527	–	std::vector < int > tmpCutoffGroupsInProc(nproc, 0);
528	–	std::vector < int > NumAtomsInProc(nproc, 0);
529	–	std::vector < int > NumRigidBodiesInProc(nproc, 0);
530	–	std::vector < int > NumCutoffGroupsInProc(nproc, 0);
531	–
532	–	tmpAtomsInProc[myNode] = info->getNAtoms();
533	–	tmpRigidBodiesInProc[myNode] = info->getNRigidBodies();
534	–	tmpCutoffGroupsInProc[myNode] = info->getNCutoffGroups();
535	–
536	–	//do MPI_ALLREDUCE to exchange the total number of atoms, rigidbodies and cutoff groups
537	–	MPI_Allreduce(&tmpAtomsInProc[0], &NumAtomsInProc[0], nproc, MPI_INT,
538	–	MPI_SUM, MPI_COMM_WORLD);
539	–	MPI_Allreduce(&tmpRigidBodiesInProc[0], &NumRigidBodiesInProc[0], nproc,
540	–	MPI_INT, MPI_SUM, MPI_COMM_WORLD);
541	–	MPI_Allreduce(&tmpCutoffGroupsInProc[0], &NumCutoffGroupsInProc[0], nproc,
542	–	MPI_INT, MPI_SUM, MPI_COMM_WORLD);
543	–
544	–	beginAtomIndex = 0;
545	–	beginRigidBodyIndex = 0;
546	–	beginCutoffGroupIndex = 0;
547	–
548	–	for(int i = 0; i < myNode; i++) {
549	–	beginAtomIndex += NumAtomsInProc[i];
550	–	beginRigidBodyIndex += NumRigidBodiesInProc[i];
551	–	beginCutoffGroupIndex += NumCutoffGroupsInProc[i];
552	–	}
553	–
554	–	#endif
555	–
556	–	for(mol = info->beginMolecule(mi); mol != NULL;
557	–	mol = info->nextMolecule(mi)) {
558	–
801		//local index(index in DataStorge) of atom is important
802		for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
803	<	atom->setGlobalIndex(beginAtomIndex++);
803	>	atom->setGlobalIndex(beginAtomIndex++);
804		}
805	<
805	>
806		for(rb = mol->beginRigidBody(ri); rb != NULL;
807		rb = mol->nextRigidBody(ri)) {
808	<	rb->setGlobalIndex(beginRigidBodyIndex++);
808	>	rb->setGlobalIndex(beginRigidBodyIndex++);
809		}
810	<
811	<	//local index of cutoff group is trivial, it only depends on the order of travesing
810	>
811	>	//local index of cutoff group is trivial, it only depends on
812	>	//the order of travesing
813		for(cg = mol->beginCutoffGroup(ci); cg != NULL;
814		cg = mol->nextCutoffGroup(ci)) {
815	<	cg->setGlobalIndex(beginCutoffGroupIndex++);
816	<	}
817	<	}
815	>	cg->setGlobalIndex(beginCutoffGroupIndex++);
816	>	}
817	>
818	>	#ifdef IS_MPI
819	>	}  else {
820
821	+	// stuff to do if I don't own this molecule
822	+
823	+	int stampId = info->getMoleculeStampId(i);
824	+	MoleculeStamp* stamp = info->getMoleculeStamp(stampId);
825	+
826	+	beginAtomIndex += stamp->getNAtoms();
827	+	beginRigidBodyIndex += stamp->getNRigidBodies();
828	+	beginCutoffGroupIndex += stamp->getNCutoffGroups() + stamp->getNFreeAtoms();
829	+	}
830	+	#endif
831	+
832	+	} //end for(int i=0)
833	+
834		//fill globalGroupMembership
835		std::vector<int> globalGroupMembership(info->getNGlobalAtoms(), 0);
836		for(mol = info->beginMolecule(mi); mol != NULL; mol = info->nextMolecule(mi)) {
837	<	for (cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) {
838	<
839	<	for(atom = cg->beginAtom(ai); atom != NULL; atom = cg->nextAtom(ai)) {
840	<	globalGroupMembership[atom->getGlobalIndex()] = cg->getGlobalIndex();
841	<	}
842	<
843	<	}
837	>	for (cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) {
838	>
839	>	for(atom = cg->beginAtom(ai); atom != NULL; atom = cg->nextAtom(ai)) {
840	>	globalGroupMembership[atom->getGlobalIndex()] = cg->getGlobalIndex();
841	>	}
842	>
843	>	}
844		}
845	<
845	>
846		#ifdef IS_MPI
847		// Since the globalGroupMembership has been zero filled and we've only
848		// poked values into the atoms we know, we can do an Allreduce
849		// to get the full globalGroupMembership array (We think).
850		// This would be prettier if we could use MPI_IN_PLACE like the MPI-2
851		// docs said we could.
852	<	std::vector<int> tmpGroupMembership(nGlobalAtoms, 0);
852	>	std::vector<int> tmpGroupMembership(info->getNGlobalAtoms(), 0);
853		MPI_Allreduce(&globalGroupMembership[0], &tmpGroupMembership[0], nGlobalAtoms,
854		MPI_INT, MPI_SUM, MPI_COMM_WORLD);
855	<	info->setGlobalGroupMembership(tmpGroupMembership);
855	>	info->setGlobalGroupMembership(tmpGroupMembership);
856		#else
857		info->setGlobalGroupMembership(globalGroupMembership);
858		#endif
859	<
859	>
860		//fill molMembership
861		std::vector<int> globalMolMembership(info->getNGlobalAtoms(), 0);
862
863		for(mol = info->beginMolecule(mi); mol != NULL; mol = info->nextMolecule(mi)) {
864	<
865	<	for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
866	<	globalMolMembership[atom->getGlobalIndex()] = mol->getGlobalIndex();
609	<	}
864	>	for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
865	>	globalMolMembership[atom->getGlobalIndex()] = mol->getGlobalIndex();
866	>	}
867		}
868	<
868	>
869		#ifdef IS_MPI
870	<	std::vector<int> tmpMolMembership(nGlobalAtoms, 0);
871	<
870	>	std::vector<int> tmpMolMembership(info->getNGlobalAtoms(), 0);
871	>
872		MPI_Allreduce(&globalMolMembership[0], &tmpMolMembership[0], nGlobalAtoms,
873		MPI_INT, MPI_SUM, MPI_COMM_WORLD);
874
#	Line 620 | Line 877 | void SimCreator::setGlobalIndex(SimInfo *info) {
877		info->setGlobalMolMembership(globalMolMembership);
878		#endif
879
880	<	}
880	>	// nIOPerMol holds the number of integrable objects per molecule
881	>	// here the molecules are listed by their global indices.
882
883	<	void SimCreator::loadCoordinates(SimInfo* info) {
883	>	std::vector<int> nIOPerMol(info->getNGlobalMolecules(), 0);
884	>	for (mol = info->beginMolecule(mi); mol != NULL; mol = info->nextMolecule(mi)) {
885	>	nIOPerMol[mol->getGlobalIndex()] = mol->getNIntegrableObjects();
886	>	}
887	>
888	>	#ifdef IS_MPI
889	>	std::vector<int> numIntegrableObjectsPerMol(info->getNGlobalMolecules(), 0);
890	>	MPI_Allreduce(&nIOPerMol[0], &numIntegrableObjectsPerMol[0],
891	>	info->getNGlobalMolecules(), MPI_INT, MPI_SUM, MPI_COMM_WORLD);
892	>	#else
893	>	std::vector<int> numIntegrableObjectsPerMol = nIOPerMol;
894	>	#endif
895	>
896	>	std::vector<int> startingIOIndexForMol(info->getNGlobalMolecules());
897	>
898	>	int startingIndex = 0;
899	>	for (int i = 0; i < info->getNGlobalMolecules(); i++) {
900	>	startingIOIndexForMol[i] = startingIndex;
901	>	startingIndex += numIntegrableObjectsPerMol[i];
902	>	}
903	>
904	>	std::vector<StuntDouble*> IOIndexToIntegrableObject(info->getNGlobalIntegrableObjects(), (StuntDouble*)NULL);
905	>	for (mol = info->beginMolecule(mi); mol != NULL; mol = info->nextMolecule(mi)) {
906	>	int myGlobalIndex = mol->getGlobalIndex();
907	>	int globalIO = startingIOIndexForMol[myGlobalIndex];
908	>	for (StuntDouble* sd = mol->beginIntegrableObject(ioi); sd != NULL;
909	>	sd = mol->nextIntegrableObject(ioi)) {
910	>	sd->setGlobalIntegrableObjectIndex(globalIO);
911	>	IOIndexToIntegrableObject[globalIO] = sd;
912	>	globalIO++;
913	>	}
914	>	}
915	>
916	>	info->setIOIndexToIntegrableObject(IOIndexToIntegrableObject);
917	>
918	>	}
919	>
920	>	void SimCreator::loadCoordinates(SimInfo* info, const std::string& mdFileName) {
921		Globals* simParams;
922	+
923		simParams = info->getSimParams();
924
925	<	if (!simParams->haveInitialConfig()) {
630	<	sprintf(painCave.errMsg,
631	<	"Cannot intialize a simulation without an initial configuration file.\n");
632	<	painCave.isFatal = 1;;
633	<	simError();
634	<	}
635	<
636	<	DumpReader reader(info, simParams->getInitialConfig());
925	>	DumpReader reader(info, mdFileName);
926		int nframes = reader.getNFrames();
927
928		if (nframes > 0) {
929	<	reader.readFrame(nframes - 1);
929	>	reader.readFrame(nframes - 1);
930		} else {
931	<	//invalid initial coordinate file
932	<	sprintf(painCave.errMsg, "Initial configuration file %s should at least contain one frame\n",
933	<	simParams->getInitialConfig());
934	<	painCave.isFatal = 1;
935	<	simError();
931	>	//invalid initial coordinate file
932	>	sprintf(painCave.errMsg,
933	>	"Initial configuration file %s should at least contain one frame\n",
934	>	mdFileName.c_str());
935	>	painCave.isFatal = 1;
936	>	simError();
937		}
648	–
938		//copy the current snapshot to previous snapshot
939		info->getSnapshotManager()->advance();
940	<	}
940	>	}
941	>
942	>	} //end namespace OpenMD
943
653	–	} //end namespace oopse
944
655	–

Comparing trunk/src/brains/SimCreator.cpp (property svn:keywords):
Revision 273 by tim, Tue Jan 25 17:45:23 2005 UTC vs.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC

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