| 39 |
|
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
|
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 42 |
+ |
#ifdef IS_MPI |
| 43 |
+ |
#include <mpi.h> |
| 44 |
+ |
#endif |
| 45 |
|
#include <fstream> |
| 46 |
|
#include <iostream> |
| 47 |
|
#include "integrators/LangevinHullForceManager.hpp" |
| 50 |
|
#include "math/AlphaHull.hpp" |
| 51 |
|
#include "math/Triangle.hpp" |
| 52 |
|
#include "math/CholeskyDecomposition.hpp" |
| 50 |
– |
#ifdef IS_MPI |
| 51 |
– |
#include <mpi.h> |
| 52 |
– |
#endif |
| 53 |
|
|
| 54 |
|
using namespace std; |
| 55 |
|
namespace OpenMD { |
| 277 |
|
|
| 278 |
|
#ifdef IS_MPI |
| 279 |
|
// Same command on all nodes: |
| 280 |
< |
MPI::COMM_WORLD.Bcast(&gaussRand[0], nTriangles*3, MPI::REALTYPE, 0); |
| 280 |
> |
MPI_Bcast(gaussRand[0].getArrayPointer(), nTriangles*3, MPI_REALTYPE, 0, |
| 281 |
> |
MPI_COMM_WORLD); |
| 282 |
> |
// MPI::COMM_WORLD.Bcast(&gaussRand[0], nTriangles*3, MPI::REALTYPE, 0); |
| 283 |
|
#endif |
| 284 |
|
|
| 285 |
|
return gaussRand; |
