167 |
|
double currSample; |
168 |
|
double currThermal; |
169 |
|
double currStatus; |
170 |
– |
double currTime; |
170 |
|
|
171 |
|
int calcPot, calcStress; |
172 |
|
int isError; |
190 |
|
tStats->velocitize(); |
191 |
|
} |
192 |
|
|
194 |
– |
dumpOut->writeDump( 0.0 ); |
195 |
– |
statOut->writeStat( 0.0 ); |
196 |
– |
|
193 |
|
calcPot = 0; |
194 |
|
calcStress = 0; |
195 |
|
currSample = sampleTime; |
196 |
|
currThermal = thermalTime; |
197 |
|
currStatus = statusTime; |
202 |
– |
currTime = 0.0;; |
198 |
|
|
199 |
+ |
dumpOut->writeDump( info->currTime ); |
200 |
+ |
statOut->writeStat( info->currTime ); |
201 |
|
|
202 |
|
readyCheck(); |
203 |
|
|
207 |
|
MPIcheckPoint(); |
208 |
|
#endif // is_mpi |
209 |
|
|
210 |
< |
while( currTime < runTime ){ |
210 |
> |
while( info->currTime < runTime ){ |
211 |
|
|
212 |
< |
if( (currTime+dt) >= currStatus ){ |
212 |
> |
if( (info->currTime+dt) >= currStatus ){ |
213 |
|
calcPot = 1; |
214 |
|
calcStress = 1; |
215 |
|
} |
216 |
|
|
217 |
|
integrateStep( calcPot, calcStress ); |
218 |
|
|
219 |
< |
currTime += dt; |
219 |
> |
info->currTime += dt; |
220 |
> |
info->setTime(info->currTime); |
221 |
|
|
222 |
|
if( info->setTemp ){ |
223 |
< |
if( currTime >= currThermal ){ |
223 |
> |
if( info->currTime >= currThermal ){ |
224 |
|
tStats->velocitize(); |
225 |
|
currThermal += thermalTime; |
226 |
|
} |
227 |
|
} |
228 |
|
|
229 |
< |
if( currTime >= currSample ){ |
230 |
< |
dumpOut->writeDump( currTime ); |
229 |
> |
if( info->currTime >= currSample ){ |
230 |
> |
dumpOut->writeDump( info->currTime ); |
231 |
|
currSample += sampleTime; |
232 |
|
} |
233 |
|
|
234 |
< |
if( currTime >= currStatus ){ |
235 |
< |
statOut->writeStat( currTime ); |
234 |
> |
if( info->currTime >= currStatus ){ |
235 |
> |
statOut->writeStat( info->currTime ); |
236 |
|
calcPot = 0; |
237 |
|
calcStress = 0; |
238 |
|
currStatus += statusTime; |
246 |
|
|
247 |
|
} |
248 |
|
|
249 |
< |
dumpOut->writeFinal(currTime); |
249 |
> |
dumpOut->writeFinal(info->currTime); |
250 |
|
|
251 |
|
delete dumpOut; |
252 |
|
delete statOut; |