| 40 |
|
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 42 |
|
|
| 43 |
+ |
#ifdef IS_MPI |
| 44 |
+ |
#include <mpi.h> |
| 45 |
+ |
#endif |
| 46 |
+ |
|
| 47 |
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#include "config.h" |
| 48 |
|
#include <cmath> |
| 49 |
|
|
| 56 |
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#include "utils/StringUtils.hpp" |
| 57 |
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#include "selection/SelectionEvaluator.hpp" |
| 58 |
|
#include "selection/SelectionManager.hpp" |
| 55 |
– |
#ifdef IS_MPI |
| 56 |
– |
#include <mpi.h> |
| 57 |
– |
#endif |
| 59 |
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|
| 59 |
– |
|
| 60 |
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namespace OpenMD { |
| 61 |
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|
| 62 |
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RestraintForceManager::RestraintForceManager(SimInfo* info): ForceManager(info) { |
| 136 |
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// this proc doesn't have the molecule. Do a quick check to |
| 137 |
|
// make sure another processor is supposed to have it. |
| 138 |
|
|
| 139 |
< |
int myrank = MPI::COMM_WORLD.Get_rank(); |
| 139 |
> |
int myrank; |
| 140 |
> |
MPI_Comm_rank( MPI_COMM_WORLD, &myrank); |
| 141 |
> |
|
| 142 |
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if (info_->getMolToProc(molIndex) == myrank) { |
| 143 |
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|
| 144 |
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// If we were supposed to have it but got a null, then freak out. |
| 160 |
|
#ifdef IS_MPI |
| 161 |
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// only handle this molecular restraint if this processor owns the |
| 162 |
|
// molecule |
| 163 |
< |
int myrank = MPI::COMM_WORLD.Get_rank(); |
| 163 |
> |
int myrank; |
| 164 |
> |
MPI_Comm_rank( MPI_COMM_WORLD, &myrank); |
| 165 |
|
if (info_->getMolToProc(molIndex) == myrank) { |
| 166 |
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|
| 167 |
|
#endif |
| 225 |
|
evaluator.loadScriptString(objectSelection); |
| 226 |
|
seleMan.setSelectionSet(evaluator.evaluate()); |
| 227 |
|
int selectionCount = seleMan.getSelectionCount(); |
| 228 |
< |
|
| 228 |
> |
|
| 229 |
> |
#ifdef IS_MPI |
| 230 |
> |
MPI_Allreduce(MPI_IN_PLACE, &selectionCount, 1, MPI_INT, MPI_SUM, |
| 231 |
> |
MPI_COMM_WORLD); |
| 232 |
> |
#endif |
| 233 |
> |
|
| 234 |
|
sprintf(painCave.errMsg, |
| 235 |
|
"Restraint Info: The specified restraint objectSelection,\n" |
| 236 |
|
"\t\t%s\n" |
| 237 |
|
"\twill result in %d integrable objects being\n" |
| 238 |
|
"\trestrained.\n", objectSelection.c_str(), selectionCount); |
| 239 |
+ |
painCave.severity = OPENMD_INFO; |
| 240 |
|
painCave.isFatal = 0; |
| 241 |
|
simError(); |
| 242 |
|
|
| 319 |
|
void RestraintForceManager::calcForces(){ |
| 320 |
|
|
| 321 |
|
ForceManager::calcForces(); |
| 322 |
< |
RealType restPot_local, restPot; |
| 322 |
> |
RealType restPot(0.0); |
| 323 |
|
|
| 324 |
< |
restPot_local = doRestraints(1.0); |
| 324 |
> |
restPot = doRestraints(1.0); |
| 325 |
|
|
| 326 |
|
#ifdef IS_MPI |
| 327 |
< |
MPI::COMM_WORLD.Allreduce(&restPot_local, &restPot, 1, |
| 328 |
< |
MPI::REALTYPE, MPI::SUM); |
| 320 |
< |
#else |
| 321 |
< |
restPot = restPot_local; |
| 327 |
> |
MPI_Allreduce(MPI_IN_PLACE, &restPot, 1, MPI_REALTYPE, MPI_SUM, |
| 328 |
> |
MPI_COMM_WORLD); |
| 329 |
|
#endif |
| 330 |
+ |
|
| 331 |
|
currSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 332 |
|
RealType pot = currSnapshot_->getLongRangePotential(); |
| 333 |
|
pot += restPot; |
| 396 |
|
|
| 397 |
|
std::vector<Vector3d> struc; |
| 398 |
|
std::vector<Vector3d> forces; |
| 399 |
+ |
|
| 400 |
|
|
| 401 |
|
for(sd = (*rm)->beginIntegrableObject(ioi); sd != NULL; |
| 402 |
|
sd = (*rm)->nextIntegrableObject(ioi)) { |
| 415 |
|
index++; |
| 416 |
|
} |
| 417 |
|
|
| 418 |
< |
unscaledPotential_ += mRest->getUnscaledPotential(); |
| 418 |
> |
unscaledPotential_ += mRest->getUnscaledPotential(); |
| 419 |
|
|
| 411 |
– |
restInfo = mRest->getRestraintInfo(); |
| 412 |
– |
|
| 420 |
|
// only collect data on restraints that we're going to print: |
| 421 |
|
if (mRest->getPrintRestraint()) |
| 422 |
+ |
restInfo = mRest->getRestraintInfo(); |
| 423 |
|
restInfo_.push_back(restInfo); |
| 424 |
|
} |
| 425 |
|
|
| 456 |
|
|
| 457 |
|
// phew. At this point, we should have the pointer to the |
| 458 |
|
// correct Object restraint in the variable oRest. |
| 451 |
– |
|
| 459 |
|
oRest->setScaleFactor(scalingFactor); |
| 460 |
|
|
| 461 |
|
Vector3d pos = (*ro)->getPos(); |
| 479 |
|
|
| 480 |
|
unscaledPotential_ += oRest->getUnscaledPotential(); |
| 481 |
|
|
| 475 |
– |
restInfo = oRest->getRestraintInfo(); |
| 476 |
– |
|
| 482 |
|
// only collect data on restraints that we're going to print: |
| 483 |
|
if (oRest->getPrintRestraint()) |
| 484 |
+ |
restInfo = oRest->getRestraintInfo(); |
| 485 |
|
restInfo_.push_back(restInfo); |
| 486 |
|
} |
| 487 |
|
|
