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#include <unistd.h> |
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#endif //is_mpi |
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|
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#ifdef PROFILE |
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#include "mdProfile.hpp" |
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#endif // profile |
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|
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#include "Integrator.hpp" |
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#include "simError.h" |
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|
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calcStress = 1; |
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} |
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|
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#ifdef PROFILE |
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startProfile( pro1 ); |
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#endif |
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|
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integrateStep(calcPot, calcStress); |
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|
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#ifdef PROFILE |
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endProfile( pro1 ); |
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|
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startProfile( pro2 ); |
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#endif // profile |
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|
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info->incrTime(dt); |
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|
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currReset += resetTime; |
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} |
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} |
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|
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#ifdef PROFILE |
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endProfile( pro2 ); |
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#endif //profile |
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|
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#ifdef IS_MPI |
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strcpy(checkPointMsg, "successfully took a time step."); |
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template<typename T> void Integrator<T>::integrateStep(int calcPot, |
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int calcStress){ |
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// Position full step, and velocity half step |
277 |
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|
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#ifdef PROFILE |
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startProfile(pro3); |
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#endif //profile |
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|
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preMove(); |
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|
284 |
< |
moveA(); |
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> |
#ifdef PROFILE |
285 |
> |
endProfile(pro3); |
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|
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startProfile(pro4); |
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#endif // profile |
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|
290 |
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moveA(); |
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|
292 |
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#ifdef PROFILE |
293 |
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endProfile(pro4); |
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|
295 |
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startProfile(pro5); |
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#endif//profile |
297 |
|
|
298 |
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|
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#ifdef IS_MPI |
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strcpy(checkPointMsg, "Succesful moveA\n"); |
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MPIcheckPoint(); |
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MPIcheckPoint(); |
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#endif // is_mpi |
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|
|
314 |
+ |
#ifdef PROFILE |
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endProfile( pro5 ); |
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|
317 |
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startProfile( pro6 ); |
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#endif //profile |
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|
|
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// finish the velocity half step |
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|
|
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moveB(); |
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|
|
324 |
< |
|
324 |
> |
#ifdef PROFILE |
325 |
> |
endProfile(pro6); |
326 |
> |
#endif // profile |
327 |
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|
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#ifdef IS_MPI |
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strcpy(checkPointMsg, "Succesful moveB\n"); |