7 |
|
#include <unistd.h> |
8 |
|
#endif //is_mpi |
9 |
|
|
10 |
+ |
#ifdef PROFILE |
11 |
+ |
#include "mdProfile.hpp" |
12 |
+ |
#endif // profile |
13 |
+ |
|
14 |
|
#include "Integrator.hpp" |
15 |
|
#include "simError.h" |
16 |
|
|
135 |
|
} |
136 |
|
|
137 |
|
|
138 |
< |
// save oldAtoms to check for lode balanceing later on. |
138 |
> |
// save oldAtoms to check for lode balancing later on. |
139 |
|
|
140 |
|
oldAtoms = nAtoms; |
141 |
|
|
180 |
|
|
181 |
|
calcForce(1, 1); |
182 |
|
|
183 |
+ |
//temp test |
184 |
+ |
tStats->getPotential(); |
185 |
+ |
|
186 |
|
if (nConstrained){ |
187 |
|
preMove(); |
188 |
|
constrainA(); |
216 |
|
calcStress = 1; |
217 |
|
} |
218 |
|
|
219 |
+ |
#ifdef PROFILE |
220 |
+ |
startProfile( pro1 ); |
221 |
+ |
#endif |
222 |
+ |
|
223 |
|
integrateStep(calcPot, calcStress); |
224 |
|
|
225 |
+ |
#ifdef PROFILE |
226 |
+ |
endProfile( pro1 ); |
227 |
+ |
|
228 |
+ |
startProfile( pro2 ); |
229 |
+ |
#endif // profile |
230 |
+ |
|
231 |
|
info->incrTime(dt); |
232 |
|
|
233 |
|
if (info->setTemp){ |
255 |
|
currReset += resetTime; |
256 |
|
} |
257 |
|
} |
258 |
+ |
|
259 |
+ |
#ifdef PROFILE |
260 |
+ |
endProfile( pro2 ); |
261 |
+ |
#endif //profile |
262 |
|
|
263 |
|
#ifdef IS_MPI |
264 |
|
strcpy(checkPointMsg, "successfully took a time step."); |
266 |
|
#endif // is_mpi |
267 |
|
} |
268 |
|
|
248 |
– |
|
249 |
– |
// write the last frame |
250 |
– |
dumpOut->writeDump(info->getTime()); |
251 |
– |
|
269 |
|
delete dumpOut; |
270 |
|
delete statOut; |
271 |
|
} |
273 |
|
template<typename T> void Integrator<T>::integrateStep(int calcPot, |
274 |
|
int calcStress){ |
275 |
|
// Position full step, and velocity half step |
276 |
+ |
|
277 |
+ |
#ifdef PROFILE |
278 |
+ |
startProfile(pro3); |
279 |
+ |
#endif //profile |
280 |
+ |
|
281 |
|
preMove(); |
282 |
|
|
283 |
< |
moveA(); |
283 |
> |
#ifdef PROFILE |
284 |
> |
endProfile(pro3); |
285 |
|
|
286 |
+ |
startProfile(pro4); |
287 |
+ |
#endif // profile |
288 |
|
|
289 |
+ |
moveA(); |
290 |
+ |
|
291 |
+ |
#ifdef PROFILE |
292 |
+ |
endProfile(pro4); |
293 |
+ |
|
294 |
+ |
startProfile(pro5); |
295 |
+ |
#endif//profile |
296 |
|
|
297 |
|
|
298 |
|
#ifdef IS_MPI |
309 |
|
strcpy(checkPointMsg, "Succesful doForces\n"); |
310 |
|
MPIcheckPoint(); |
311 |
|
#endif // is_mpi |
312 |
+ |
|
313 |
+ |
#ifdef PROFILE |
314 |
+ |
endProfile( pro5 ); |
315 |
|
|
316 |
+ |
startProfile( pro6 ); |
317 |
+ |
#endif //profile |
318 |
|
|
319 |
|
// finish the velocity half step |
320 |
|
|
321 |
|
moveB(); |
285 |
– |
|
322 |
|
|
323 |
+ |
#ifdef PROFILE |
324 |
+ |
endProfile(pro6); |
325 |
+ |
#endif // profile |
326 |
|
|
327 |
|
#ifdef IS_MPI |
328 |
|
strcpy(checkPointMsg, "Succesful moveB\n"); |