| 174 |
|
|
| 175 |
|
// initialize the forces before the first step |
| 176 |
|
|
| 177 |
– |
std::cerr << "Before initial Force calc\n"; |
| 178 |
– |
|
| 177 |
|
calcForce(1, 1); |
| 178 |
|
|
| 179 |
|
if (nConstrained){ |
| 181 |
|
constrainA(); |
| 182 |
|
calcForce(1, 1); |
| 183 |
|
constrainB(); |
| 186 |
– |
std::cerr << "premove done\n"; |
| 184 |
|
} |
| 185 |
< |
|
| 189 |
< |
|
| 190 |
< |
|
| 185 |
> |
|
| 186 |
|
if (info->setTemp){ |
| 187 |
|
thermalize(); |
| 188 |
|
} |
| 196 |
|
|
| 197 |
|
dumpOut->writeDump(info->getTime()); |
| 198 |
|
statOut->writeStat(info->getTime()); |
| 204 |
– |
|
| 199 |
|
|
| 200 |
|
|
| 201 |
|
#ifdef IS_MPI |
| 238 |
|
currReset += resetTime; |
| 239 |
|
} |
| 240 |
|
} |
| 247 |
– |
|
| 248 |
– |
std::cerr << "done with time = " << info->getTime() << "\n"; |
| 241 |
|
|
| 242 |
|
#ifdef IS_MPI |
| 243 |
|
strcpy(checkPointMsg, "successfully took a time step."); |
