| 1 |
#include <cstring> |
| 2 |
#include <iostream> |
| 3 |
#include <fstream> |
| 4 |
|
| 5 |
#ifdef IS_MPI |
| 6 |
#include <mpi.h> |
| 7 |
#include "mpiSimulation.hpp" |
| 8 |
#define TAKE_THIS_TAG 0 |
| 9 |
#endif //is_mpi |
| 10 |
|
| 11 |
#include "ReadWrite.hpp" |
| 12 |
#include "simError.h" |
| 13 |
|
| 14 |
|
| 15 |
|
| 16 |
|
| 17 |
|
| 18 |
DumpWriter::DumpWriter( SimInfo* the_entry_plug ){ |
| 19 |
|
| 20 |
#ifdef IS_MPI |
| 21 |
if(worldRank == 0 ){ |
| 22 |
#endif // is_mpi |
| 23 |
|
| 24 |
entry_plug = the_entry_plug; |
| 25 |
|
| 26 |
strcpy( outName, entry_plug->sampleName ); |
| 27 |
|
| 28 |
std::cerr << "Opening " << outName << " for dumping.\n"; |
| 29 |
|
| 30 |
outFile.open(outName, ios::out | ios::trunc ); |
| 31 |
|
| 32 |
if( !outFile ){ |
| 33 |
|
| 34 |
sprintf( painCave.errMsg, |
| 35 |
"Could not open \"%s\" for dump output.\n", |
| 36 |
outName); |
| 37 |
painCave.isFatal = 1; |
| 38 |
simError(); |
| 39 |
} |
| 40 |
|
| 41 |
//outFile.setf( ios::scientific ); |
| 42 |
|
| 43 |
#ifdef IS_MPI |
| 44 |
} |
| 45 |
|
| 46 |
sprintf( checkPointMsg, |
| 47 |
"Sucessfully opened output file for dumping.\n"); |
| 48 |
MPIcheckPoint(); |
| 49 |
#endif // is_mpi |
| 50 |
} |
| 51 |
|
| 52 |
DumpWriter::~DumpWriter( ){ |
| 53 |
|
| 54 |
#ifdef IS_MPI |
| 55 |
if(worldRank == 0 ){ |
| 56 |
#endif // is_mpi |
| 57 |
|
| 58 |
outFile.close(); |
| 59 |
|
| 60 |
#ifdef IS_MPI |
| 61 |
} |
| 62 |
#endif // is_mpi |
| 63 |
} |
| 64 |
|
| 65 |
void DumpWriter::writeDump( double currentTime ){ |
| 66 |
|
| 67 |
const int BUFFERSIZE = 2000; |
| 68 |
char tempBuffer[BUFFERSIZE]; |
| 69 |
char writeLine[BUFFERSIZE]; |
| 70 |
|
| 71 |
int i; |
| 72 |
double q[4]; |
| 73 |
DirectionalAtom* dAtom; |
| 74 |
int nAtoms = entry_plug->n_atoms; |
| 75 |
Atom** atoms = entry_plug->atoms; |
| 76 |
|
| 77 |
|
| 78 |
#ifndef IS_MPI |
| 79 |
|
| 80 |
outFile << nAtoms << "\n"; |
| 81 |
|
| 82 |
outFile << currentTime << "\t" |
| 83 |
<< entry_plug->box_x << "\t" |
| 84 |
<< entry_plug->box_y << "\t" |
| 85 |
<< entry_plug->box_z << "\n"; |
| 86 |
|
| 87 |
for( i=0; i<nAtoms; i++ ){ |
| 88 |
|
| 89 |
sprintf( tempBuffer, |
| 90 |
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
| 91 |
atoms[i]->getType(), |
| 92 |
atoms[i]->getX(), |
| 93 |
atoms[i]->getY(), |
| 94 |
atoms[i]->getZ(), |
| 95 |
atoms[i]->get_vx(), |
| 96 |
atoms[i]->get_vy(), |
| 97 |
atoms[i]->get_vz()); |
| 98 |
strcpy( writeLine, tempBuffer ); |
| 99 |
|
| 100 |
if( atoms[i]->isDirectional() ){ |
| 101 |
|
| 102 |
dAtom = (DirectionalAtom *)atoms[i]; |
| 103 |
dAtom->getQ( q ); |
| 104 |
|
| 105 |
sprintf( tempBuffer, |
| 106 |
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
| 107 |
q[0], |
| 108 |
q[1], |
| 109 |
q[2], |
| 110 |
q[3], |
| 111 |
dAtom->getJx(), |
| 112 |
dAtom->getJy(), |
| 113 |
dAtom->getJz()); |
| 114 |
strcat( writeLine, tempBuffer ); |
| 115 |
} |
| 116 |
else |
| 117 |
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
| 118 |
|
| 119 |
outFile << writeLine; |
| 120 |
} |
| 121 |
outFile.flush(); |
| 122 |
|
| 123 |
#else // is_mpi |
| 124 |
|
| 125 |
int masterIndex; |
| 126 |
int nodeAtomsStart; |
| 127 |
int nodeAtomsEnd; |
| 128 |
int mpiErr; |
| 129 |
int sendError; |
| 130 |
int procIndex; |
| 131 |
|
| 132 |
MPI_Status istatus[MPI_STATUS_SIZE]; |
| 133 |
|
| 134 |
|
| 135 |
// write out header and node 0's coordinates |
| 136 |
|
| 137 |
if( worldRank == 0 ){ |
| 138 |
outFile << mpiSim->getTotAtoms() << "\n"; |
| 139 |
|
| 140 |
outFile << currentTime << "\t" |
| 141 |
<< entry_plug->box_x << "\t" |
| 142 |
<< entry_plug->box_y << "\t" |
| 143 |
<< entry_plug->box_z << "\n"; |
| 144 |
|
| 145 |
masterIndex = 0; |
| 146 |
for( i=0; i<nAtoms; i++ ){ |
| 147 |
|
| 148 |
sprintf( tempBuffer, |
| 149 |
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
| 150 |
atoms[i]->getType(), |
| 151 |
atoms[i]->getX(), |
| 152 |
atoms[i]->getY(), |
| 153 |
atoms[i]->getZ(), |
| 154 |
atoms[i]->get_vx(), |
| 155 |
atoms[i]->get_vy(), |
| 156 |
atoms[i]->get_vz()); |
| 157 |
strcpy( writeLine, tempBuffer ); |
| 158 |
|
| 159 |
if( atoms[i]->isDirectional() ){ |
| 160 |
|
| 161 |
dAtom = (DirectionalAtom *)atoms[i]; |
| 162 |
dAtom->getQ( q ); |
| 163 |
|
| 164 |
sprintf( tempBuffer, |
| 165 |
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
| 166 |
q[0], |
| 167 |
q[1], |
| 168 |
q[2], |
| 169 |
q[3], |
| 170 |
dAtom->getJx(), |
| 171 |
dAtom->getJy(), |
| 172 |
dAtom->getJz()); |
| 173 |
strcat( writeLine, tempBuffer ); |
| 174 |
} |
| 175 |
else |
| 176 |
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
| 177 |
|
| 178 |
outFile << writeLine; |
| 179 |
masterIndex++; |
| 180 |
} |
| 181 |
outFile.flush(); |
| 182 |
} |
| 183 |
|
| 184 |
sprintf( checkPointMsg, |
| 185 |
"Sucessfully wrote node 0's dump configuration.\n"); |
| 186 |
MPIcheckPoint(); |
| 187 |
|
| 188 |
for (procIndex = 1; procIndex < mpiSim->getNumberProcessors(); |
| 189 |
procIndex++){ |
| 190 |
|
| 191 |
if( worldRank == 0 ){ |
| 192 |
|
| 193 |
mpiErr = MPI_Recv(&nodeAtomsStart,1,MPI_INT,procIndex, |
| 194 |
TAKE_THIS_TAG,MPI_COMM_WORLD,istatus); |
| 195 |
|
| 196 |
mpiErr = MPI_Recv(&nodeAtomsEnd,1,MPI_INT,procIndex, |
| 197 |
TAKE_THIS_TAG,MPI_COMM_WORLD, istatus); |
| 198 |
|
| 199 |
// Make sure where node 0 is writing to, matches where the |
| 200 |
// receiving node expects it to be. |
| 201 |
|
| 202 |
if (masterIndex != nodeAtomsStart){ |
| 203 |
sendError = 1; |
| 204 |
mpiErr = MPI_Send(&sendError,1,MPI_INT,procIndex,TAKE_THIS_TAG, |
| 205 |
MPI_COMM_WORLD); |
| 206 |
sprintf(painCave.errMsg, |
| 207 |
"DumpWriter error: atoms start index (%d) for " |
| 208 |
"node %d not equal to master index (%d)", |
| 209 |
nodeAtomsStart,procIndex,masterIndex ); |
| 210 |
painCave.isFatal = 1; |
| 211 |
simError(); |
| 212 |
} |
| 213 |
|
| 214 |
sendError = 0; |
| 215 |
mpiErr = MPI_Send(&sendError,1,MPI_INT,procIndex,TAKE_THIS_TAG, |
| 216 |
MPI_COMM_WORLD); |
| 217 |
|
| 218 |
// recieve the nodes writeLines |
| 219 |
|
| 220 |
for ( i = nodeAtomsStart; i <= nodeAtomsEnd; i++){ |
| 221 |
|
| 222 |
mpiErr = MPI_Recv(writeLine,BUFFERSIZE,MPI_CHAR,procIndex, |
| 223 |
TAKE_THIS_TAG,MPI_COMM_WORLD,istatus ); |
| 224 |
|
| 225 |
outFile << writeLine; |
| 226 |
masterIndex++; |
| 227 |
} |
| 228 |
} |
| 229 |
|
| 230 |
else if( worldRank == procIndex ){ |
| 231 |
|
| 232 |
nodeAtomsStart = mpiSim->getMyAtomStart(); |
| 233 |
nodeAtomsEnd = mpiSim->getMyAtomEnd(); |
| 234 |
|
| 235 |
fprintf( stderr, |
| 236 |
"node %d: myatomStart-> %d; myatomEnd-> %d\n", |
| 237 |
worldRank, nodeAtomsStart, nodeAtomsEnd ); |
| 238 |
|
| 239 |
mpiErr = MPI_Send(&nodeAtomsStart,1,MPI_INT,0,TAKE_THIS_TAG, |
| 240 |
MPI_COMM_WORLD); |
| 241 |
mpiErr = MPI_Send(&nodeAtomsEnd,1,MPI_INT,0,TAKE_THIS_TAG, |
| 242 |
MPI_COMM_WORLD); |
| 243 |
|
| 244 |
fprintf( stderr, "node %d: sent off the start and end\n", worldRank ); |
| 245 |
|
| 246 |
sendError = -1; |
| 247 |
mpiErr = MPI_Recv(&sendError,1,MPI_INT,0,TAKE_THIS_TAG, |
| 248 |
MPI_COMM_WORLD, istatus); |
| 249 |
|
| 250 |
fprintf( stderr, "node %d: value of sendError is %d\n", worldRank, sendError ); |
| 251 |
|
| 252 |
if (sendError) MPIcheckPoint(); |
| 253 |
|
| 254 |
// send current node's configuration line by line. |
| 255 |
|
| 256 |
for( i=0; i<nAtoms; i++ ){ |
| 257 |
|
| 258 |
sprintf( tempBuffer, |
| 259 |
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
| 260 |
atoms[i]->getType(), |
| 261 |
atoms[i]->getX(), |
| 262 |
atoms[i]->getY(), |
| 263 |
atoms[i]->getZ(), |
| 264 |
atoms[i]->get_vx(), |
| 265 |
atoms[i]->get_vy(), |
| 266 |
atoms[i]->get_vz()); |
| 267 |
strcpy( writeLine, tempBuffer ); |
| 268 |
|
| 269 |
if( atoms[i]->isDirectional() ){ |
| 270 |
|
| 271 |
dAtom = (DirectionalAtom *)atoms[i]; |
| 272 |
dAtom->getQ( q ); |
| 273 |
|
| 274 |
sprintf( tempBuffer, |
| 275 |
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
| 276 |
q[0], |
| 277 |
q[1], |
| 278 |
q[2], |
| 279 |
q[3], |
| 280 |
dAtom->getJx(), |
| 281 |
dAtom->getJy(), |
| 282 |
dAtom->getJz()); |
| 283 |
strcat( writeLine, tempBuffer ); |
| 284 |
} |
| 285 |
else |
| 286 |
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
| 287 |
|
| 288 |
fprintf( stderr, |
| 289 |
"node %d: I'm sending the line:\n->%s\n", worldRank, writeLine ); |
| 290 |
|
| 291 |
mpiErr = MPI_Send(writeLine,BUFFERSIZE,MPI_CHAR,0,TAKE_THIS_TAG, |
| 292 |
MPI_COMM_WORLD); |
| 293 |
} |
| 294 |
} |
| 295 |
|
| 296 |
sprintf(checkPointMsg,"Node %d sent dump configuration.", |
| 297 |
procIndex); |
| 298 |
MPIcheckPoint(); |
| 299 |
} |
| 300 |
|
| 301 |
#endif // is_mpi |
| 302 |
} |
| 303 |
|
| 304 |
|
| 305 |
|
| 306 |
void DumpWriter::writeFinal(){ |
| 307 |
|
| 308 |
|
| 309 |
const int BUFFERSIZE = 2000; |
| 310 |
char tempBuffer[500]; |
| 311 |
char writeLine[BUFFERSIZE]; |
| 312 |
|
| 313 |
char finalName[500]; |
| 314 |
|
| 315 |
int i; |
| 316 |
double q[4]; |
| 317 |
DirectionalAtom* dAtom; |
| 318 |
int nAtoms = entry_plug->n_atoms; |
| 319 |
Atom** atoms = entry_plug->atoms; |
| 320 |
|
| 321 |
ofstream finalOut; |
| 322 |
|
| 323 |
#ifdef IS_MPI |
| 324 |
if(worldRank == 0 ){ |
| 325 |
#endif // is_mpi |
| 326 |
|
| 327 |
strcpy( finalName, entry_plug->finalName ); |
| 328 |
|
| 329 |
finalOut.open( finalName, ios::out | ios::trunc ); |
| 330 |
if( !finalOut ){ |
| 331 |
sprintf( painCave.errMsg, |
| 332 |
"Could not open \"%s\" for final dump output.\n", |
| 333 |
finalName ); |
| 334 |
painCave.isFatal = 1; |
| 335 |
simError(); |
| 336 |
} |
| 337 |
|
| 338 |
// finalOut.setf( ios::scientific ); |
| 339 |
|
| 340 |
#ifdef IS_MPI |
| 341 |
} |
| 342 |
|
| 343 |
sprintf(checkPointMsg,"Opened file for final configuration\n"); |
| 344 |
MPIcheckPoint(); |
| 345 |
|
| 346 |
#endif //is_mpi |
| 347 |
|
| 348 |
|
| 349 |
|
| 350 |
#ifndef IS_MPI |
| 351 |
|
| 352 |
finalOut << nAtoms << "\n"; |
| 353 |
|
| 354 |
finalOut << entry_plug->box_x << "\t" |
| 355 |
<< entry_plug->box_y << "\t" |
| 356 |
<< entry_plug->box_z << "\n"; |
| 357 |
|
| 358 |
for( i=0; i<nAtoms; i++ ){ |
| 359 |
|
| 360 |
sprintf( tempBuffer, |
| 361 |
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
| 362 |
atoms[i]->getType(), |
| 363 |
atoms[i]->getX(), |
| 364 |
atoms[i]->getY(), |
| 365 |
atoms[i]->getZ(), |
| 366 |
atoms[i]->get_vx(), |
| 367 |
atoms[i]->get_vy(), |
| 368 |
atoms[i]->get_vz()); |
| 369 |
strcpy( writeLine, tempBuffer ); |
| 370 |
|
| 371 |
if( atoms[i]->isDirectional() ){ |
| 372 |
|
| 373 |
dAtom = (DirectionalAtom *)atoms[i]; |
| 374 |
dAtom->getQ( q ); |
| 375 |
|
| 376 |
sprintf( tempBuffer, |
| 377 |
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
| 378 |
q[0], |
| 379 |
q[1], |
| 380 |
q[2], |
| 381 |
q[3], |
| 382 |
dAtom->getJx(), |
| 383 |
dAtom->getJy(), |
| 384 |
dAtom->getJz()); |
| 385 |
strcat( writeLine, tempBuffer ); |
| 386 |
} |
| 387 |
else |
| 388 |
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
| 389 |
|
| 390 |
finalOut << writeLine; |
| 391 |
} |
| 392 |
finalOut.flush(); |
| 393 |
|
| 394 |
#else // is_mpi |
| 395 |
|
| 396 |
int masterIndex; |
| 397 |
int nodeAtomsStart; |
| 398 |
int nodeAtomsEnd; |
| 399 |
int mpiErr; |
| 400 |
int sendError; |
| 401 |
int procIndex; |
| 402 |
|
| 403 |
MPI_Status istatus[MPI_STATUS_SIZE]; |
| 404 |
|
| 405 |
|
| 406 |
// write out header and node 0's coordinates |
| 407 |
|
| 408 |
if( worldRank == 0 ){ |
| 409 |
finalOut << mpiSim->getTotAtoms() << "\n"; |
| 410 |
|
| 411 |
finalOut << entry_plug->box_x << "\t" |
| 412 |
<< entry_plug->box_y << "\t" |
| 413 |
<< entry_plug->box_z << "\n"; |
| 414 |
|
| 415 |
masterIndex = 0; |
| 416 |
|
| 417 |
std::cerr << "about to write node 0 aztoms. nAtoms = " << nAtoms << "\n"; |
| 418 |
|
| 419 |
for( i=0; i<nAtoms; i++ ){ |
| 420 |
|
| 421 |
sprintf( tempBuffer, |
| 422 |
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
| 423 |
atoms[i]->getType(), |
| 424 |
atoms[i]->getX(), |
| 425 |
atoms[i]->getY(), |
| 426 |
atoms[i]->getZ(), |
| 427 |
atoms[i]->get_vx(), |
| 428 |
atoms[i]->get_vy(), |
| 429 |
atoms[i]->get_vz()); |
| 430 |
strcpy( writeLine, tempBuffer ); |
| 431 |
|
| 432 |
if( atoms[i]->isDirectional() ){ |
| 433 |
|
| 434 |
dAtom = (DirectionalAtom *)atoms[i]; |
| 435 |
dAtom->getQ( q ); |
| 436 |
|
| 437 |
sprintf( tempBuffer, |
| 438 |
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
| 439 |
q[0], |
| 440 |
q[1], |
| 441 |
q[2], |
| 442 |
q[3], |
| 443 |
dAtom->getJx(), |
| 444 |
dAtom->getJy(), |
| 445 |
dAtom->getJz()); |
| 446 |
strcat( writeLine, tempBuffer ); |
| 447 |
} |
| 448 |
else |
| 449 |
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
| 450 |
|
| 451 |
finalOut << writeLine; |
| 452 |
masterIndex++; |
| 453 |
} |
| 454 |
finalOut.flush(); |
| 455 |
} |
| 456 |
|
| 457 |
for (procIndex = 1; procIndex < mpiSim->getNumberProcessors(); |
| 458 |
procIndex++){ |
| 459 |
|
| 460 |
if( worldRank == 0 ){ |
| 461 |
|
| 462 |
mpiErr = MPI_Recv(&nodeAtomsStart,1,MPI_INT,procIndex, |
| 463 |
TAKE_THIS_TAG,MPI_COMM_WORLD,istatus); |
| 464 |
|
| 465 |
mpiErr = MPI_Recv(&nodeAtomsEnd,1,MPI_INT,procIndex, |
| 466 |
TAKE_THIS_TAG,MPI_COMM_WORLD, istatus); |
| 467 |
|
| 468 |
// Make sure where node 0 is writing to, matches where the |
| 469 |
// receiving node expects it to be. |
| 470 |
|
| 471 |
if (masterIndex != nodeAtomsStart){ |
| 472 |
sendError = 1; |
| 473 |
mpiErr = MPI_Send(&sendError,1,MPI_INT,procIndex,TAKE_THIS_TAG, |
| 474 |
MPI_COMM_WORLD); |
| 475 |
sprintf(painCave.errMsg, |
| 476 |
"DumpWriter error: atoms start index (%d) for " |
| 477 |
"node %d not equal to master index (%d)", |
| 478 |
nodeAtomsStart,procIndex,masterIndex ); |
| 479 |
painCave.isFatal = 1; |
| 480 |
simError(); |
| 481 |
} |
| 482 |
|
| 483 |
sendError = 0; |
| 484 |
mpiErr = MPI_Send(&sendError,1,MPI_INT,procIndex,TAKE_THIS_TAG, |
| 485 |
MPI_COMM_WORLD); |
| 486 |
|
| 487 |
// recieve the nodes writeLines |
| 488 |
|
| 489 |
for ( i = nodeAtomsStart; i <= nodeAtomsEnd; i++){ |
| 490 |
|
| 491 |
mpiErr = MPI_Recv(writeLine,BUFFERSIZE,MPI_CHAR,procIndex, |
| 492 |
TAKE_THIS_TAG,MPI_COMM_WORLD,istatus ); |
| 493 |
|
| 494 |
finalOut << writeLine; |
| 495 |
masterIndex++; |
| 496 |
} |
| 497 |
|
| 498 |
finalOut.flush(); |
| 499 |
} |
| 500 |
|
| 501 |
else if( worldRank == procIndex ){ |
| 502 |
|
| 503 |
nodeAtomsStart = mpiSim->getMyAtomStart(); |
| 504 |
nodeAtomsEnd = mpiSim->getMyAtomEnd(); |
| 505 |
|
| 506 |
mpiErr = MPI_Send(&nodeAtomsStart,1,MPI_INT,0,TAKE_THIS_TAG, |
| 507 |
MPI_COMM_WORLD); |
| 508 |
mpiErr = MPI_Send(&nodeAtomsEnd,1,MPI_INT,0,TAKE_THIS_TAG, |
| 509 |
MPI_COMM_WORLD); |
| 510 |
|
| 511 |
mpiErr = MPI_Recv(&sendError,1,MPI_INT,0,TAKE_THIS_TAG, |
| 512 |
MPI_COMM_WORLD, istatus); |
| 513 |
if (sendError) MPIcheckPoint(); |
| 514 |
|
| 515 |
// send current node's configuration line by line. |
| 516 |
|
| 517 |
for( i=0; i<nAtoms; i++ ){ |
| 518 |
|
| 519 |
sprintf( tempBuffer, |
| 520 |
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
| 521 |
atoms[i]->getType(), |
| 522 |
atoms[i]->getX(), |
| 523 |
atoms[i]->getY(), |
| 524 |
atoms[i]->getZ(), |
| 525 |
atoms[i]->get_vx(), |
| 526 |
atoms[i]->get_vy(), |
| 527 |
atoms[i]->get_vz()); |
| 528 |
strcpy( writeLine, tempBuffer ); |
| 529 |
|
| 530 |
if( atoms[i]->isDirectional() ){ |
| 531 |
|
| 532 |
dAtom = (DirectionalAtom *)atoms[i]; |
| 533 |
dAtom->getQ( q ); |
| 534 |
|
| 535 |
sprintf( tempBuffer, |
| 536 |
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
| 537 |
q[0], |
| 538 |
q[1], |
| 539 |
q[2], |
| 540 |
q[3], |
| 541 |
dAtom->getJx(), |
| 542 |
dAtom->getJy(), |
| 543 |
dAtom->getJz()); |
| 544 |
strcat( writeLine, tempBuffer ); |
| 545 |
} |
| 546 |
else |
| 547 |
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
| 548 |
|
| 549 |
mpiErr = MPI_Send(writeLine,BUFFERSIZE,MPI_CHAR,0,TAKE_THIS_TAG, |
| 550 |
MPI_COMM_WORLD); |
| 551 |
} |
| 552 |
} |
| 553 |
|
| 554 |
sprintf(checkPointMsg,"Node %d sent dump configuration.", |
| 555 |
procIndex); |
| 556 |
MPIcheckPoint(); |
| 557 |
} |
| 558 |
|
| 559 |
if( worldRank == 0 ) finalOut.close(); |
| 560 |
|
| 561 |
|
| 562 |
#endif // is_mpi |
| 563 |
} |
