147 |
|
if( worldRank == 0 ){ |
148 |
|
outFile << mpiSim->getTotAtoms() << "\n"; |
149 |
|
|
150 |
< |
outFile << currentTime << "\t" |
151 |
< |
<< entry_plug->Hmat[0] << "\t" |
152 |
< |
<< entry_plug->Hmat[1] << "\t" |
153 |
< |
<< entry_plug->Hmat[2] << "\t" |
150 |
> |
outFile << currentTime << ";\t" |
151 |
> |
<< entry_plug->Hmat[0][0] << "\t" |
152 |
> |
<< entry_plug->Hmat[1][0] << "\t" |
153 |
> |
<< entry_plug->Hmat[2][0] << ";\t" |
154 |
|
|
155 |
< |
<< entry_plug->Hmat[3] << "\t" |
156 |
< |
<< entry_plug->Hmat[4] << "\t" |
157 |
< |
<< entry_plug->Hmat[5] << "\t" |
155 |
> |
<< entry_plug->Hmat[0][1] << "\t" |
156 |
> |
<< entry_plug->Hmat[1][1] << "\t" |
157 |
> |
<< entry_plug->Hmat[2][1] << ";\t" |
158 |
|
|
159 |
< |
<< entry_plug->Hmat[6] << "\t" |
160 |
< |
<< entry_plug->Hmat[7] << "\t" |
161 |
< |
<< entry_plug->Hmat[8] << "\n"; |
162 |
< |
; |
159 |
> |
<< entry_plug->Hmat[0][2] << "\t" |
160 |
> |
<< entry_plug->Hmat[1][2] << "\t" |
161 |
> |
<< entry_plug->Hmat[2][2] << ";\n"; |
162 |
> |
|
163 |
|
outFile.flush(); |
164 |
|
for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) { |
165 |
|
// Get the Node number which has this atom; |
370 |
|
|
371 |
|
finalOut << nAtoms << "\n"; |
372 |
|
|
373 |
< |
finalOut << finalTime << "\t" |
373 |
> |
finalOut << finalTime << ";\t" |
374 |
|
<< entry_plug->Hmat[0][0] << "\t" |
375 |
|
<< entry_plug->Hmat[1][0] << "\t" |
376 |
< |
<< entry_plug->Hmat[2][0] << "\t" |
376 |
> |
<< entry_plug->Hmat[2][0] << ";\t" |
377 |
|
|
378 |
|
<< entry_plug->Hmat[0][1] << "\t" |
379 |
|
<< entry_plug->Hmat[1][1] << "\t" |
380 |
< |
<< entry_plug->Hmat[2][1] << "\t" |
380 |
> |
<< entry_plug->Hmat[2][1] << ";\t" |
381 |
|
|
382 |
|
<< entry_plug->Hmat[0][2] << "\t" |
383 |
|
<< entry_plug->Hmat[1][2] << "\t" |
384 |
< |
<< entry_plug->Hmat[2][2] << "\n"; |
384 |
> |
<< entry_plug->Hmat[2][2] << ";\n"; |
385 |
|
|
386 |
|
for( i=0; i<nAtoms; i++ ){ |
387 |
|
|
437 |
|
if( worldRank == 0 ){ |
438 |
|
finalOut << mpiSim->getTotAtoms() << "\n"; |
439 |
|
|
440 |
< |
finalOut << finalTime << "\t" |
441 |
< |
<< entry_plug->Hmat[0] << "\t" |
442 |
< |
<< entry_plug->Hmat[1] << "\t" |
443 |
< |
<< entry_plug->Hmat[2] << "\t" |
444 |
< |
|
445 |
< |
<< entry_plug->Hmat[3] << "\t" |
446 |
< |
<< entry_plug->Hmat[4] << "\t" |
447 |
< |
<< entry_plug->Hmat[5] << "\t" |
440 |
> |
finalOut << finalTime << ";\t" |
441 |
> |
<< entry_plug->Hmat[0][0] << "\t" |
442 |
> |
<< entry_plug->Hmat[1][0] << "\t" |
443 |
> |
<< entry_plug->Hmat[2][0] << ";\t" |
444 |
|
|
445 |
< |
<< entry_plug->Hmat[6] << "\t" |
446 |
< |
<< entry_plug->Hmat[7] << "\t" |
447 |
< |
<< entry_plug->Hmat[8] << "\n"; |
445 |
> |
<< entry_plug->Hmat[0][1] << "\t" |
446 |
> |
<< entry_plug->Hmat[1][1] << "\t" |
447 |
> |
<< entry_plug->Hmat[2][1] << ";\t" |
448 |
> |
|
449 |
> |
<< entry_plug->Hmat[0][2] << "\t" |
450 |
> |
<< entry_plug->Hmat[1][2] << "\t" |
451 |
> |
<< entry_plug->Hmat[2][2] << ";\n"; |
452 |
|
|
453 |
|
for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) { |
454 |
|
// Get the Node number which has this molecule: |