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 |
+ |
} |