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."); |