174 |
|
|
175 |
|
// initialize the forces before the first step |
176 |
|
|
177 |
+ |
std::cerr << "Before initial Force calc\n"; |
178 |
+ |
|
179 |
|
calcForce(1, 1); |
180 |
|
|
181 |
|
if (nConstrained){ |
183 |
|
constrainA(); |
184 |
|
calcForce(1, 1); |
185 |
|
constrainB(); |
186 |
+ |
std::cerr << "premove done\n"; |
187 |
|
} |
188 |
|
|
189 |
+ |
|
190 |
+ |
|
191 |
|
if (info->setTemp){ |
192 |
|
thermalize(); |
193 |
|
} |
245 |
|
} |
246 |
|
} |
247 |
|
|
248 |
+ |
std::cerr << "done with time = " << info->getTime() << "\n"; |
249 |
+ |
|
250 |
|
#ifdef IS_MPI |
251 |
|
strcpy(checkPointMsg, "successfully took a time step."); |
252 |
|
MPIcheckPoint(); |