| 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 |
|
#include "config.h" |
| 48 |
|
#include <cmath> |
| 49 |
|
|
| 56 |
|
#include "utils/StringUtils.hpp" |
| 57 |
|
#include "selection/SelectionEvaluator.hpp" |
| 58 |
|
#include "selection/SelectionManager.hpp" |
| 55 |
– |
#ifdef IS_MPI |
| 56 |
– |
#include <mpi.h> |
| 57 |
– |
#endif |
| 59 |
|
|
| 59 |
– |
|
| 60 |
|
namespace OpenMD { |
| 61 |
|
|
| 62 |
|
RestraintForceManager::RestraintForceManager(SimInfo* info): ForceManager(info) { |
| 136 |
|
// 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 |
|
if (info_->getMolToProc(molIndex) == myrank) { |
| 143 |
|
|
| 144 |
|
// If we were supposed to have it but got a null, then freak out. |
| 160 |
|
#ifdef IS_MPI |
| 161 |
|
// 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 |
|
|
| 167 |
|
#endif |
| 318 |
|
restPot_local = doRestraints(1.0); |
| 319 |
|
|
| 320 |
|
#ifdef IS_MPI |
| 321 |
< |
MPI::COMM_WORLD.Allreduce(&restPot_local, &restPot, 1, |
| 322 |
< |
MPI::REALTYPE, MPI::SUM); |
| 321 |
> |
MPI_Allreduce(&restPot_local, &restPot, 1, |
| 322 |
> |
MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD); |
| 323 |
|
#else |
| 324 |
|
restPot = restPot_local; |
| 325 |
|
#endif |
