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root/OpenMD/branches/development/src/io/DumpWriter.cpp

Comparing:
trunk/src/io/DumpWriter.cpp (file contents), Revision 619 by tim, Wed Sep 21 20:59:31 2005 UTC vs.
branches/development/src/io/DumpWriter.cpp (file contents), Revision 1712 by gezelter, Sat May 19 13:30:21 2012 UTC

#	Line 1 | Line 1
1		/*
2	<	* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
2	>	* Copyright (c) 2009 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. 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		#include "io/DumpWriter.hpp"
#	Line 46 | Line 47
47		#include "io/gzstream.hpp"
48		#include "io/Globals.hpp"
49
50	+
51		#ifdef IS_MPI
52		#include <mpi.h>
53		#endif //is_mpi
54
55	<	namespace oopse {
55	>	using namespace std;
56	>	namespace OpenMD {
57
58		DumpWriter::DumpWriter(SimInfo* info)
59		: info_(info), filename_(info->getDumpFileName()), eorFilename_(info->getFinalConfigFileName()){
60
61		Globals* simParams = info->getSimParams();
62		needCompression_ = simParams->getCompressDumpFile();
63	<
63	>	needForceVector_ = simParams->getOutputForceVector();
64	>	needParticlePot_ = simParams->getOutputParticlePotential();
65	>	cerr << "DW npp = " << needParticlePot_ << "\n";
66	>	createDumpFile_ = true;
67		#ifdef HAVE_LIBZ
68		if (needCompression_) {
69	<	filename_ += ".gz";
70	<	eorFilename_ += ".gz";
69	>	filename_ += ".gz";
70	>	eorFilename_ += ".gz";
71		}
72		#endif
73
74		#ifdef IS_MPI
75
76	<	if (worldRank == 0) {
76	>	if (worldRank == 0) {
77		#endif // is_mpi
78	+
79	+	dumpFile_ = createOStream(filename_);
80
81	+	if (!dumpFile_) {
82	+	sprintf(painCave.errMsg, "Could not open \"%s\" for dump output.\n",
83	+	filename_.c_str());
84	+	painCave.isFatal = 1;
85	+	simError();
86	+	}
87
74	–	dumpFile_ = createOStream(filename_);
75	–
76	–	if (!dumpFile_) {
77	–	sprintf(painCave.errMsg, "Could not open \"%s\" for dump output.\n",
78	–	filename_.c_str());
79	–	painCave.isFatal = 1;
80	–	simError();
81	–	}
82	–
88		#ifdef IS_MPI
89
90	<	}
90	>	}
91
87	–	sprintf(checkPointMsg, "Sucessfully opened output file for dumping.\n");
88	–	MPIcheckPoint();
89	–
92		#endif // is_mpi
93
94	<	}
94	>	}
95
96
97		DumpWriter::DumpWriter(SimInfo* info, const std::string& filename)
#	Line 99 | Line 101 | namespace oopse {
101		eorFilename_ = filename_.substr(0, filename_.rfind(".")) + ".eor";
102
103		needCompression_ = simParams->getCompressDumpFile();
104	<
104	>	needForceVector_ = simParams->getOutputForceVector();
105	>	needParticlePot_ = simParams->getOutputParticlePotential();
106	>	createDumpFile_ = true;
107		#ifdef HAVE_LIBZ
108		if (needCompression_) {
109	<	filename_ += ".gz";
110	<	eorFilename_ += ".gz";
109	>	filename_ += ".gz";
110	>	eorFilename_ += ".gz";
111		}
112		#endif
113
114		#ifdef IS_MPI
115
116	<	if (worldRank == 0) {
116	>	if (worldRank == 0) {
117		#endif // is_mpi
118
119	+
120	+	dumpFile_ = createOStream(filename_);
121
122	<	dumpFile_ = createOStream(filename_);
122	>	if (!dumpFile_) {
123	>	sprintf(painCave.errMsg, "Could not open \"%s\" for dump output.\n",
124	>	filename_.c_str());
125	>	painCave.isFatal = 1;
126	>	simError();
127	>	}
128
118	–	if (!dumpFile_) {
119	–	sprintf(painCave.errMsg, "Could not open \"%s\" for dump output.\n",
120	–	filename_.c_str());
121	–	painCave.isFatal = 1;
122	–	simError();
123	–	}
124	–
129		#ifdef IS_MPI
130
131	<	}
131	>	}
132
129	–	sprintf(checkPointMsg, "Sucessfully opened output file for dumping.\n");
130	–	MPIcheckPoint();
131	–
133		#endif // is_mpi
134
135	+	}
136	+
137	+	DumpWriter::DumpWriter(SimInfo* info, const std::string& filename, bool writeDumpFile)
138	+	: info_(info), filename_(filename){
139	+
140	+	Globals* simParams = info->getSimParams();
141	+	eorFilename_ = filename_.substr(0, filename_.rfind(".")) + ".eor";
142	+
143	+	needCompression_ = simParams->getCompressDumpFile();
144	+	needForceVector_ = simParams->getOutputForceVector();
145	+	needParticlePot_ = simParams->getOutputParticlePotential();
146	+
147	+	#ifdef HAVE_LIBZ
148	+	if (needCompression_) {
149	+	filename_ += ".gz";
150	+	eorFilename_ += ".gz";
151		}
152	+	#endif
153	+
154	+	#ifdef IS_MPI
155	+
156	+	if (worldRank == 0) {
157	+	#endif // is_mpi
158	+
159	+	createDumpFile_ = writeDumpFile;
160	+	if (createDumpFile_) {
161	+	dumpFile_ = createOStream(filename_);
162	+
163	+	if (!dumpFile_) {
164	+	sprintf(painCave.errMsg, "Could not open \"%s\" for dump output.\n",
165	+	filename_.c_str());
166	+	painCave.isFatal = 1;
167	+	simError();
168	+	}
169	+	}
170	+	#ifdef IS_MPI
171	+
172	+	}
173
174	+
175	+	#endif // is_mpi
176	+
177	+	}
178	+
179		DumpWriter::~DumpWriter() {
180
181		#ifdef IS_MPI
182
183		if (worldRank == 0) {
184		#endif // is_mpi
185	<
186	<	delete dumpFile_;
187	<
185	>	if (createDumpFile_){
186	>	writeClosing(*dumpFile_);
187	>	delete dumpFile_;
188	>	}
189		#ifdef IS_MPI
190
191		}
#	Line 150 | Line 194 | namespace oopse {
194
195		}
196
197	<	void DumpWriter::writeCommentLine(std::ostream& os, Snapshot* s) {
197	>	void DumpWriter::writeFrameProperties(std::ostream& os, Snapshot* s) {
198
199	<	double currentTime;
200	<	Mat3x3d hmat;
201	<	double chi;
202	<	double integralOfChiDt;
203	<	Mat3x3d eta;
199	>	char buffer[1024];
200	>
201	>	os << "    <FrameData>\n";
202	>
203	>	RealType currentTime = s->getTime();
204	>
205	>	if (isinf(currentTime) || isnan(currentTime)) {
206	>	sprintf( painCave.errMsg,
207	>	"DumpWriter detected a numerical error writing the time");
208	>	painCave.isFatal = 1;
209	>	simError();
210	>	}
211
212	<	currentTime = s->getTime();
212	>	sprintf(buffer, "        Time: %.10g\n", currentTime);
213	>	os << buffer;
214	>
215	>	Mat3x3d hmat;
216		hmat = s->getHmat();
217	<	chi = s->getChi();
218	<	integralOfChiDt = s->getIntegralOfChiDt();
219	<	eta = s->getEta();
217	>
218	>	for (unsigned int i = 0; i < 3; i++) {
219	>	for (unsigned int j = 0; j < 3; j++) {
220	>	if (isinf(hmat(i,j)) || isnan(hmat(i,j))) {
221	>	sprintf( painCave.errMsg,
222	>	"DumpWriter detected a numerical error writing the box");
223	>	painCave.isFatal = 1;
224	>	simError();
225	>	}
226	>	}
227	>	}
228
229	<	os << currentTime << ";\t"
230	<	<< hmat(0, 0) << "\t" << hmat(1, 0) << "\t" << hmat(2, 0) << ";\t"
231	<	<< hmat(0, 1) << "\t" << hmat(1, 1) << "\t" << hmat(2, 1) << ";\t"
232	<	<< hmat(0, 2) << "\t" << hmat(1, 2) << "\t" << hmat(2, 2) << ";\t";
229	>	sprintf(buffer, "        Hmat: {{ %.10g, %.10g, %.10g }, { %.10g, %.10g, %.10g }, { %.10g, %.10g, %.10g }}\n",
230	>	hmat(0, 0), hmat(1, 0), hmat(2, 0),
231	>	hmat(0, 1), hmat(1, 1), hmat(2, 1),
232	>	hmat(0, 2), hmat(1, 2), hmat(2, 2));
233	>	os << buffer;
234
235	<	//write out additional parameters, such as chi and eta
235	>	RealType chi = s->getChi();
236	>	RealType integralOfChiDt = s->getIntegralOfChiDt();
237	>	if (isinf(chi) || isnan(chi) ||
238	>	isinf(integralOfChiDt) || isnan(integralOfChiDt)) {
239	>	sprintf( painCave.errMsg,
240	>	"DumpWriter detected a numerical error writing the thermostat");
241	>	painCave.isFatal = 1;
242	>	simError();
243	>	}
244	>	sprintf(buffer, "  Thermostat: %.10g , %.10g\n", chi, integralOfChiDt);
245	>	os << buffer;
246
247	<	os << chi << "\t" << integralOfChiDt << "\t;";
247	>	Mat3x3d eta;
248	>	eta = s->getEta();
249
250	<	os << eta(0, 0) << "\t" << eta(1, 0) << "\t" << eta(2, 0) << ";\t"
251	<	<< eta(0, 1) << "\t" << eta(1, 1) << "\t" << eta(2, 1) << ";\t"
252	<	<< eta(0, 2) << "\t" << eta(1, 2) << "\t" << eta(2, 2) << ";";
253	<
254	<	os << "\n";
250	>	for (unsigned int i = 0; i < 3; i++) {
251	>	for (unsigned int j = 0; j < 3; j++) {
252	>	if (isinf(eta(i,j)) || isnan(eta(i,j))) {
253	>	sprintf( painCave.errMsg,
254	>	"DumpWriter detected a numerical error writing the barostat");
255	>	painCave.isFatal = 1;
256	>	simError();
257	>	}
258	>	}
259	>	}
260	>
261	>	sprintf(buffer, "    Barostat: {{ %.10g, %.10g, %.10g }, { %.10g, %.10g, %.10g }, { %.10g, %.10g, %.10g }}\n",
262	>	eta(0, 0), eta(1, 0), eta(2, 0),
263	>	eta(0, 1), eta(1, 1), eta(2, 1),
264	>	eta(0, 2), eta(1, 2), eta(2, 2));
265	>	os << buffer;
266	>
267	>	os << "    </FrameData>\n";
268		}
269
270		void DumpWriter::writeFrame(std::ostream& os) {
184	–	const int BUFFERSIZE = 2000;
185	–	const int MINIBUFFERSIZE = 100;
271
272	<	char tempBuffer[BUFFERSIZE];
273	<	char writeLine[BUFFERSIZE];
272	>	#ifdef IS_MPI
273	>	MPI_Status istatus;
274	>	#endif
275
190	–	Quat4d q;
191	–	Vector3d ji;
192	–	Vector3d pos;
193	–	Vector3d vel;
194	–
276		Molecule* mol;
277		StuntDouble* integrableObject;
278		SimInfo::MoleculeIterator mi;
279		Molecule::IntegrableObjectIterator ii;
199	–
200	–	int nTotObjects;
201	–	nTotObjects = info_->getNGlobalIntegrableObjects();
280
281		#ifndef IS_MPI
282	+	os << "  <Snapshot>\n";
283	+
284	+	writeFrameProperties(os, info_->getSnapshotManager()->getCurrentSnapshot());
285
286	+	os << "    <StuntDoubles>\n";
287	+	for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
288
289	<	os << nTotObjects << "\n";
290	<
291	<	writeCommentLine(os, info_->getSnapshotManager()->getCurrentSnapshot());
289	>
290	>	for (integrableObject = mol->beginIntegrableObject(ii); integrableObject != NULL;
291	>	integrableObject = mol->nextIntegrableObject(ii)) {
292	>	os << prepareDumpLine(integrableObject);
293	>
294	>	}
295	>	}
296	>	os << "    </StuntDoubles>\n";
297	>
298	>	os << "  </Snapshot>\n";
299
300	+	os.flush();
301	+	#else
302	+	//every node prepares the dump lines for integrable objects belong to itself
303	+	std::string buffer;
304		for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
305
306	+
307		for (integrableObject = mol->beginIntegrableObject(ii); integrableObject != NULL;
308	<	integrableObject = mol->nextIntegrableObject(ii)) {
309	<
308	>	integrableObject = mol->nextIntegrableObject(ii)) {
309	>	buffer += prepareDumpLine(integrableObject);
310	>	}
311	>	}
312	>
313	>	const int masterNode = 0;
314	>	int nProc;
315	>	MPI_Comm_size(MPI_COMM_WORLD, &nProc);
316	>	if (worldRank == masterNode) {
317	>	os << "  <Snapshot>\n";
318	>	writeFrameProperties(os, info_->getSnapshotManager()->getCurrentSnapshot());
319	>	os << "    <StuntDoubles>\n";
320	>
321	>	os << buffer;
322
323	<	pos = integrableObject->getPos();
217	<	vel = integrableObject->getVel();
323	>	for (int i = 1; i < nProc; ++i) {
324
325	<	sprintf(tempBuffer, "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t",
326	<	integrableObject->getType().c_str(),
221	<	pos[0], pos[1], pos[2],
222	<	vel[0], vel[1], vel[2]);
325	>	// receive the length of the string buffer that was
326	>	// prepared by processor i
327
328	<	strcpy(writeLine, tempBuffer);
328	>	MPI_Bcast(&i, 1, MPI_INT,masterNode,MPI_COMM_WORLD);
329	>	int recvLength;
330	>	MPI_Recv(&recvLength, 1, MPI_INT, i, 0, MPI_COMM_WORLD, &istatus);
331	>	char* recvBuffer = new char[recvLength];
332	>	if (recvBuffer == NULL) {
333	>	} else {
334	>	MPI_Recv(recvBuffer, recvLength, MPI_CHAR, i, 0, MPI_COMM_WORLD, &istatus);
335	>	os << recvBuffer;
336	>	delete [] recvBuffer;
337	>	}
338	>	}
339	>	os << "    </StuntDoubles>\n";
340	>
341	>	os << "  </Snapshot>\n";
342	>	os.flush();
343	>	} else {
344	>	int sendBufferLength = buffer.size() + 1;
345	>	int myturn = 0;
346	>	for (int i = 1; i < nProc; ++i){
347	>	MPI_Bcast(&myturn,1, MPI_INT,masterNode,MPI_COMM_WORLD);
348	>	if (myturn == worldRank){
349	>	MPI_Send(&sendBufferLength, 1, MPI_INT, masterNode, 0, MPI_COMM_WORLD);
350	>	MPI_Send((void *)buffer.c_str(), sendBufferLength, MPI_CHAR, masterNode, 0, MPI_COMM_WORLD);
351	>	}
352	>	}
353	>	}
354
355	<	if (integrableObject->isDirectional()) {
227	<	q = integrableObject->getQ();
228	<	ji = integrableObject->getJ();
355	>	#endif // is_mpi
356
357	<	sprintf(tempBuffer, "%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n",
231	<	q[0], q[1], q[2], q[3],
232	<	ji[0], ji[1], ji[2]);
233	<	strcat(writeLine, tempBuffer);
234	<	} else {
235	<	strcat(writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n");
236	<	}
357	>	}
358
359	<	os << writeLine;
359	>	std::string DumpWriter::prepareDumpLine(StuntDouble* integrableObject) {
360	>
361	>	int index = integrableObject->getGlobalIntegrableObjectIndex();
362	>	std::string type("pv");
363	>	std::string line;
364	>	char tempBuffer[4096];
365
366	<	}
366	>	Vector3d pos;
367	>	Vector3d vel;
368	>	pos = integrableObject->getPos();
369	>
370	>	if (isinf(pos[0]) || isnan(pos[0]) ||
371	>	isinf(pos[1]) || isnan(pos[1]) ||
372	>	isinf(pos[2]) || isnan(pos[2]) ) {
373	>	sprintf( painCave.errMsg,
374	>	"DumpWriter detected a numerical error writing the position"
375	>	" for object %d", index);
376	>	painCave.isFatal = 1;
377	>	simError();
378		}
379
380	<	os.flush();
244	<	#else // is_mpi
245	<	/*********************************************************************
246	<	* Documentation?  You want DOCUMENTATION?
247	<	*
248	<	* Why all the potatoes below?
249	<	*
250	<	* To make a long story short, the original version of DumpWriter
251	<	* worked in the most inefficient way possible.  Node 0 would
252	<	* poke each of the node for an individual atom's formatted data
253	<	* as node 0 worked its way down the global index. This was particularly
254	<	* inefficient since the method blocked all processors at every atom
255	<	* (and did it twice!).
256	<	*
257	<	* An intermediate version of DumpWriter could be described from Node
258	<	* zero's perspective as follows:
259	<	*
260	<	*  1) Have 100 of your friends stand in a circle.
261	<	*  2) When you say go, have all of them start tossing potatoes at
262	<	*     you (one at a time).
263	<	*  3) Catch the potatoes.
264	<	*
265	<	* It was an improvement, but MPI has buffers and caches that could
266	<	* best be described in this analogy as "potato nets", so there's no
267	<	* need to block the processors atom-by-atom.
268	<	*
269	<	* This new and improved DumpWriter works in an even more efficient
270	<	* way:
271	<	*
272	<	*  1) Have 100 of your friend stand in a circle.
273	<	*  2) When you say go, have them start tossing 5-pound bags of
274	<	*     potatoes at you.
275	<	*  3) Once you've caught a friend's bag of potatoes,
276	<	*     toss them a spud to let them know they can toss another bag.
277	<	*
278	<	* How's THAT for documentation?
279	<	*
280	<	*********************************************************************/
281	<	const int masterNode = 0;
380	>	vel = integrableObject->getVel();
381
382	<	int * potatoes;
383	<	int myPotato;
384	<	int nProc;
385	<	int which_node;
386	<	double atomData[13];
387	<	int isDirectional;
388	<	char MPIatomTypeString[MINIBUFFERSIZE];
389	<	int msgLen; // the length of message actually recieved at master nodes
390	<	int haveError;
292	<	MPI_Status istatus;
293	<	int nCurObj;
294	<
295	<	// code to find maximum tag value
296	<	int * tagub;
297	<	int flag;
298	<	int MAXTAG;
299	<	MPI_Attr_get(MPI_COMM_WORLD, MPI_TAG_UB, &tagub, &flag);
382	>	if (isinf(vel[0]) || isnan(vel[0]) ||
383	>	isinf(vel[1]) || isnan(vel[1]) ||
384	>	isinf(vel[2]) || isnan(vel[2]) ) {
385	>	sprintf( painCave.errMsg,
386	>	"DumpWriter detected a numerical error writing the velocity"
387	>	" for object %d", index);
388	>	painCave.isFatal = 1;
389	>	simError();
390	>	}
391
392	<	if (flag) {
393	<	MAXTAG = *tagub;
394	<	} else {
395	<	MAXTAG = 32767;
305	<	}
392	>	sprintf(tempBuffer, "%18.10g %18.10g %18.10g %13e %13e %13e",
393	>	pos[0], pos[1], pos[2],
394	>	vel[0], vel[1], vel[2]);
395	>	line += tempBuffer;
396
397	<	if (worldRank == masterNode) { //master node (node 0) is responsible for writing the dump file
397	>	if (integrableObject->isDirectional()) {
398	>	type += "qj";
399	>	Quat4d q;
400	>	Vector3d ji;
401	>	q = integrableObject->getQ();
402
403	<	// Node 0 needs a list of the magic potatoes for each processor;
403	>	if (isinf(q[0]) || isnan(q[0]) ||
404	>	isinf(q[1]) || isnan(q[1]) ||
405	>	isinf(q[2]) || isnan(q[2]) ||
406	>	isinf(q[3]) || isnan(q[3]) ) {
407	>	sprintf( painCave.errMsg,
408	>	"DumpWriter detected a numerical error writing the quaternion"
409	>	" for object %d", index);
410	>	painCave.isFatal = 1;
411	>	simError();
412	>	}
413
414	<	MPI_Comm_size(MPI_COMM_WORLD, &nProc);
312	<	potatoes = new int[nProc];
414	>	ji = integrableObject->getJ();
415
416	<	//write out the comment lines
417	<	for(int i = 0; i < nProc; i++) {
418	<	potatoes[i] = 0;
416	>	if (isinf(ji[0]) || isnan(ji[0]) ||
417	>	isinf(ji[1]) || isnan(ji[1]) ||
418	>	isinf(ji[2]) || isnan(ji[2]) ) {
419	>	sprintf( painCave.errMsg,
420	>	"DumpWriter detected a numerical error writing the angular"
421	>	" momentum for object %d", index);
422	>	painCave.isFatal = 1;
423	>	simError();
424		}
425
426	+	sprintf(tempBuffer, " %13e %13e %13e %13e %13e %13e %13e",
427	+	q[0], q[1], q[2], q[3],
428	+	ji[0], ji[1], ji[2]);
429	+	line += tempBuffer;
430	+	}
431
432	<	os << nTotObjects << "\n";
433	<	writeCommentLine(os, info_->getSnapshotManager()->getCurrentSnapshot());
432	>	if (needForceVector_) {
433	>	type += "f";
434	>	Vector3d frc;
435
436	<	for(int i = 0; i < info_->getNGlobalMolecules(); i++) {
436	>	frc = integrableObject->getFrc();
437
438	<	// Get the Node number which has this atom;
438	>	if (isinf(frc[0]) || isnan(frc[0]) ||
439	>	isinf(frc[1]) || isnan(frc[1]) ||
440	>	isinf(frc[2]) || isnan(frc[2]) ) {
441	>	sprintf( painCave.errMsg,
442	>	"DumpWriter detected a numerical error writing the force"
443	>	" for object %d", index);
444	>	painCave.isFatal = 1;
445	>	simError();
446	>	}
447	>	sprintf(tempBuffer, " %13e %13e %13e",
448	>	frc[0], frc[1], frc[2]);
449	>	line += tempBuffer;
450	>
451	>	if (integrableObject->isDirectional()) {
452	>	type += "t";
453	>	Vector3d trq;
454	>
455	>	trq = integrableObject->getTrq();
456	>
457	>	if (isinf(trq[0]) || isnan(trq[0]) ||
458	>	isinf(trq[1]) || isnan(trq[1]) ||
459	>	isinf(trq[2]) || isnan(trq[2]) ) {
460	>	sprintf( painCave.errMsg,
461	>	"DumpWriter detected a numerical error writing the torque"
462	>	" for object %d", index);
463	>	painCave.isFatal = 1;
464	>	simError();
465	>	}
466	>
467	>	sprintf(tempBuffer, " %13e %13e %13e",
468	>	trq[0], trq[1], trq[2]);
469	>	line += tempBuffer;
470	>	}
471	>	}
472	>	if (needParticlePot_) {
473	>	type += "u";
474	>	RealType particlePot;
475
476	<	which_node = info_->getMolToProc(i);
328	<
329	<	if (which_node != masterNode) { //current molecule is in slave node
330	<	if (potatoes[which_node] + 1 >= MAXTAG) {
331	<	// The potato was going to exceed the maximum value,
332	<	// so wrap this processor potato back to 0:
333	<
334	<	potatoes[which_node] = 0;
335	<	MPI_Send(&potatoes[which_node], 1, MPI_INT, which_node, 0,
336	<	MPI_COMM_WORLD);
337	<	}
338	<
339	<	myPotato = potatoes[which_node];
340	<
341	<	//recieve the number of integrableObject in current molecule
342	<	MPI_Recv(&nCurObj, 1, MPI_INT, which_node, myPotato,
343	<	MPI_COMM_WORLD, &istatus);
344	<	myPotato++;
345	<
346	<	for(int l = 0; l < nCurObj; l++) {
347	<	if (potatoes[which_node] + 2 >= MAXTAG) {
348	<	// The potato was going to exceed the maximum value,
349	<	// so wrap this processor potato back to 0:
350	<
351	<	potatoes[which_node] = 0;
352	<	MPI_Send(&potatoes[which_node], 1, MPI_INT, which_node,
353	<	0, MPI_COMM_WORLD);
354	<	}
355	<
356	<	MPI_Recv(MPIatomTypeString, MINIBUFFERSIZE, MPI_CHAR,
357	<	which_node, myPotato, MPI_COMM_WORLD,
358	<	&istatus);
359	<
360	<	myPotato++;
361	<
362	<	MPI_Recv(atomData, 13, MPI_DOUBLE, which_node, myPotato,
363	<	MPI_COMM_WORLD, &istatus);
364	<	myPotato++;
365	<
366	<	MPI_Get_count(&istatus, MPI_DOUBLE, &msgLen);
367	<
368	<	if (msgLen == 13)
369	<	isDirectional = 1;
370	<	else
371	<	isDirectional = 0;
372	<
373	<	// If we've survived to here, format the line:
374	<
375	<	if (!isDirectional) {
376	<	sprintf(writeLine, "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t",
377	<	MPIatomTypeString, atomData[0],
378	<	atomData[1], atomData[2],
379	<	atomData[3], atomData[4],
380	<	atomData[5]);
381	<
382	<	strcat(writeLine,
383	<	"0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n");
384	<	} else {
385	<	sprintf(writeLine,
386	<	"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n",
387	<	MPIatomTypeString,
388	<	atomData[0],
389	<	atomData[1],
390	<	atomData[2],
391	<	atomData[3],
392	<	atomData[4],
393	<	atomData[5],
394	<	atomData[6],
395	<	atomData[7],
396	<	atomData[8],
397	<	atomData[9],
398	<	atomData[10],
399	<	atomData[11],
400	<	atomData[12]);
401	<	}
402	<
403	<	os << writeLine;
404	<
405	<	} // end for(int l =0)
406	<
407	<	potatoes[which_node] = myPotato;
408	<	} else { //master node has current molecule
409	<
410	<	mol = info_->getMoleculeByGlobalIndex(i);
411	<
412	<	if (mol == NULL) {
413	<	sprintf(painCave.errMsg, "Molecule not found on node %d!", worldRank);
414	<	painCave.isFatal = 1;
415	<	simError();
416	<	}
417	<
418	<	for (integrableObject = mol->beginIntegrableObject(ii); integrableObject != NULL;
419	<	integrableObject = mol->nextIntegrableObject(ii)) {
420	<
421	<	pos = integrableObject->getPos();
422	<	vel = integrableObject->getVel();
423	<
424	<	atomData[0] = pos[0];
425	<	atomData[1] = pos[1];
426	<	atomData[2] = pos[2];
427	<
428	<	atomData[3] = vel[0];
429	<	atomData[4] = vel[1];
430	<	atomData[5] = vel[2];
431	<
432	<	isDirectional = 0;
433	<
434	<	if (integrableObject->isDirectional()) {
435	<	isDirectional = 1;
436	<
437	<	q = integrableObject->getQ();
438	<	ji = integrableObject->getJ();
439	<
440	<	for(int j = 0; j < 6; j++) {
441	<	atomData[j] = atomData[j];
442	<	}
476	>	particlePot = integrableObject->getParticlePot();
477
478	<	atomData[6] = q[0];
479	<	atomData[7] = q[1];
480	<	atomData[8] = q[2];
481	<	atomData[9] = q[3];
482	<
483	<	atomData[10] = ji[0];
450	<	atomData[11] = ji[1];
451	<	atomData[12] = ji[2];
452	<	}
453	<
454	<	// If we've survived to here, format the line:
455	<
456	<	if (!isDirectional) {
457	<	sprintf(writeLine, "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t",
458	<	integrableObject->getType().c_str(), atomData[0],
459	<	atomData[1], atomData[2],
460	<	atomData[3], atomData[4],
461	<	atomData[5]);
462	<
463	<	strcat(writeLine,
464	<	"0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n");
465	<	} else {
466	<	sprintf(writeLine,
467	<	"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n",
468	<	integrableObject->getType().c_str(),
469	<	atomData[0],
470	<	atomData[1],
471	<	atomData[2],
472	<	atomData[3],
473	<	atomData[4],
474	<	atomData[5],
475	<	atomData[6],
476	<	atomData[7],
477	<	atomData[8],
478	<	atomData[9],
479	<	atomData[10],
480	<	atomData[11],
481	<	atomData[12]);
482	<	}
483	<
484	<
485	<	os << writeLine;
486	<
487	<	} //end for(iter = integrableObject.begin())
488	<	}
489	<	} //end for(i = 0; i < mpiSim->getNmol())
490	<
491	<	os.flush();
492	<
493	<	sprintf(checkPointMsg, "Sucessfully took a dump.\n");
494	<	MPIcheckPoint();
495	<
496	<	delete [] potatoes;
497	<	} else {
498	<
499	<	// worldRank != 0, so I'm a remote node.
500	<
501	<	// Set my magic potato to 0:
502	<
503	<	myPotato = 0;
504	<
505	<	for(int i = 0; i < info_->getNGlobalMolecules(); i++) {
506	<
507	<	// Am I the node which has this integrableObject?
508	<	int whichNode = info_->getMolToProc(i);
509	<	if (whichNode == worldRank) {
510	<	if (myPotato + 1 >= MAXTAG) {
511	<
512	<	// The potato was going to exceed the maximum value,
513	<	// so wrap this processor potato back to 0 (and block until
514	<	// node 0 says we can go:
515	<
516	<	MPI_Recv(&myPotato, 1, MPI_INT, 0, 0, MPI_COMM_WORLD,
517	<	&istatus);
518	<	}
519	<
520	<	mol = info_->getMoleculeByGlobalIndex(i);
521	<
522	<
523	<	nCurObj = mol->getNIntegrableObjects();
524	<
525	<	MPI_Send(&nCurObj, 1, MPI_INT, 0, myPotato, MPI_COMM_WORLD);
526	<	myPotato++;
527	<
528	<	for (integrableObject = mol->beginIntegrableObject(ii); integrableObject != NULL;
529	<	integrableObject = mol->nextIntegrableObject(ii)) {
530	<
531	<	if (myPotato + 2 >= MAXTAG) {
532	<
533	<	// The potato was going to exceed the maximum value,
534	<	// so wrap this processor potato back to 0 (and block until
535	<	// node 0 says we can go:
536	<
537	<	MPI_Recv(&myPotato, 1, MPI_INT, 0, 0, MPI_COMM_WORLD,
538	<	&istatus);
539	<	}
540	<
541	<	pos = integrableObject->getPos();
542	<	vel = integrableObject->getVel();
543	<
544	<	atomData[0] = pos[0];
545	<	atomData[1] = pos[1];
546	<	atomData[2] = pos[2];
547	<
548	<	atomData[3] = vel[0];
549	<	atomData[4] = vel[1];
550	<	atomData[5] = vel[2];
551	<
552	<	isDirectional = 0;
553	<
554	<	if (integrableObject->isDirectional()) {
555	<	isDirectional = 1;
556	<
557	<	q = integrableObject->getQ();
558	<	ji = integrableObject->getJ();
559	<
560	<	atomData[6] = q[0];
561	<	atomData[7] = q[1];
562	<	atomData[8] = q[2];
563	<	atomData[9] = q[3];
564	<
565	<	atomData[10] = ji[0];
566	<	atomData[11] = ji[1];
567	<	atomData[12] = ji[2];
568	<	}
569	<
570	<	strncpy(MPIatomTypeString, integrableObject->getType().c_str(), MINIBUFFERSIZE);
571	<
572	<	// null terminate the  std::string before sending (just in case):
573	<	MPIatomTypeString[MINIBUFFERSIZE - 1] = '\0';
574	<
575	<	MPI_Send(MPIatomTypeString, MINIBUFFERSIZE, MPI_CHAR, 0,
576	<	myPotato, MPI_COMM_WORLD);
577	<
578	<	myPotato++;
579	<
580	<	if (isDirectional) {
581	<	MPI_Send(atomData, 13, MPI_DOUBLE, 0, myPotato,
582	<	MPI_COMM_WORLD);
583	<	} else {
584	<	MPI_Send(atomData, 6, MPI_DOUBLE, 0, myPotato,
585	<	MPI_COMM_WORLD);
586	<	}
587	<
588	<	myPotato++;
589	<	}
590	<
591	<	}
592	<
478	>	if (isinf(particlePot) || isnan(particlePot)) {
479	>	sprintf( painCave.errMsg,
480	>	"DumpWriter detected a numerical error writing the particle "
481	>	" potential for object %d", index);
482	>	painCave.isFatal = 1;
483	>	simError();
484		}
485	<	sprintf(checkPointMsg, "Sucessfully took a dump.\n");
486	<	MPIcheckPoint();
485	>	sprintf(tempBuffer, " %13e", particlePot);
486	>	line += tempBuffer;
487		}
488	<
489	<	#endif // is_mpi
490	<
488	>
489	>	sprintf(tempBuffer, "%10d %7s %s\n", index, type.c_str(), line.c_str());
490	>	return std::string(tempBuffer);
491		}
492
493		void DumpWriter::writeDump() {
#	Line 621 | Line 512 | namespace oopse {
512		#ifdef IS_MPI
513		if (worldRank == 0) {
514		#endif // is_mpi
515	<	delete eorStream;
516	<
515	>	writeClosing(*eorStream);
516	>	delete eorStream;
517		#ifdef IS_MPI
518		}
519		#endif // is_mpi
#	Line 655 | Line 546 | namespace oopse {
546		#ifdef IS_MPI
547		if (worldRank == 0) {
548		#endif // is_mpi
549	<	delete eorStream;
550	<
549	>	writeClosing(*eorStream);
550	>	delete eorStream;
551		#ifdef IS_MPI
552		}
553		#endif // is_mpi
554
555		}
556
557	<	std::ostream* DumpWriter::createOStream(const std::string& filename) {
557	>	std::ostream* DumpWriter::createOStream(const std::string& filename) {
558
559		std::ostream* newOStream;
560		#ifdef HAVE_LIBZ
561		if (needCompression_) {
562	<	newOStream = new ogzstream(filename.c_str());
562	>	newOStream = new ogzstream(filename.c_str());
563		} else {
564	<	newOStream = new std::ofstream(filename.c_str());
564	>	newOStream = new std::ofstream(filename.c_str());
565		}
566		#else
567		newOStream = new std::ofstream(filename.c_str());
568		#endif
569	+	//write out MetaData first
570	+	(*newOStream) << "<OpenMD version=1>" << std::endl;
571	+	(*newOStream) << "  <MetaData>" << std::endl;
572	+	(*newOStream) << info_->getRawMetaData();
573	+	(*newOStream) << "  </MetaData>" << std::endl;
574		return newOStream;
575	<	}
575	>	}
576
577	<	}//end namespace oopse
577	>	void DumpWriter::writeClosing(std::ostream& os) {
578	>
579	>	os << "</OpenMD>\n";
580	>	os.flush();
581	>	}
582	>
583	>	}//end namespace OpenMD

Comparing:
trunk/src/io/DumpWriter.cpp (property svn:keywords), Revision 619 by tim, Wed Sep 21 20:59:31 2005 UTC vs.
branches/development/src/io/DumpWriter.cpp (property svn:keywords), Revision 1712 by gezelter, Sat May 19 13:30:21 2012 UTC

#	Line 0 | Line 1
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