184 |
|
// initialize the forces before the first step |
185 |
|
|
186 |
|
calcForce(1, 1); |
187 |
< |
|
187 |
> |
// myFF->doForces(1,1); |
188 |
> |
|
189 |
|
if( info->setTemp ){ |
190 |
|
|
191 |
|
thermalize(); |
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() ); |