| 183 |
|
|
| 184 |
|
// initialize the forces before the first step |
| 185 |
|
|
| 186 |
< |
myFF->doForces(1,1); |
| 187 |
< |
|
| 186 |
> |
calcForce(1, 1); |
| 187 |
> |
// myFF->doForces(1,1); |
| 188 |
> |
|
| 189 |
|
if( info->setTemp ){ |
| 190 |
|
|
| 191 |
< |
tStats->velocitize(); |
| 191 |
> |
thermalize(); |
| 192 |
|
} |
| 193 |
|
|
| 194 |
|
calcPot = 0; |
| 195 |
|
calcStress = 0; |
| 196 |
< |
currSample = sampleTime; |
| 197 |
< |
currThermal = thermalTime; |
| 198 |
< |
currStatus = statusTime; |
| 196 |
> |
currSample = sampleTime + info->getTime(); |
| 197 |
> |
currThermal = thermalTime+ info->getTime(); |
| 198 |
> |
currStatus = statusTime + info->getTime(); |
| 199 |
|
|
| 200 |
|
dumpOut->writeDump( info->getTime() ); |
| 201 |
|
statOut->writeStat( info->getTime() ); |
| 221 |
|
|
| 222 |
|
if( info->setTemp ){ |
| 223 |
|
if( info->getTime() >= currThermal ){ |
| 224 |
< |
tStats->velocitize(); |
| 224 |
> |
thermalize(); |
| 225 |
|
currThermal += thermalTime; |
| 226 |
|
} |
| 227 |
|
} |
| 271 |
|
|
| 272 |
|
// calc forces |
| 273 |
|
|
| 274 |
< |
myFF->doForces(calcPot,calcStress); |
| 274 |
> |
calcForce(calcPot,calcStress); |
| 275 |
|
|
| 276 |
|
#ifdef IS_MPI |
| 277 |
|
strcpy( checkPointMsg, "Succesful doForces\n" ); |
| 773 |
|
} |
| 774 |
|
} |
| 775 |
|
} |
| 776 |
+ |
|
| 777 |
+ |
template<typename T> void Integrator<T>::calcForce( int calcPot, int calcStress ){ |
| 778 |
+ |
myFF->doForces(calcPot,calcStress); |
| 779 |
+ |
|
| 780 |
+ |
} |
| 781 |
+ |
|
| 782 |
+ |
template<typename T> void Integrator<T>::thermalize(){ |
| 783 |
+ |
tStats->velocitize(); |
| 784 |
+ |
} |
