| 39 |
|
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
|
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 42 |
< |
#include "parallel/ForceDecomposition.hpp" |
| 43 |
< |
#include "math/Vector3.hpp" |
| 42 |
> |
|
| 43 |
|
#ifdef IS_MPI |
| 44 |
|
#include <mpi.h> |
| 45 |
|
#endif |
| 46 |
|
|
| 47 |
+ |
#include "parallel/ForceDecomposition.hpp" |
| 48 |
+ |
#include "math/Vector3.hpp" |
| 49 |
+ |
|
| 50 |
|
using namespace std; |
| 51 |
|
namespace OpenMD { |
| 52 |
|
|
| 100 |
|
|
| 101 |
|
void ForceDecomposition::fillSelfData(SelfData &sdat, int atom1) { |
| 102 |
|
|
| 103 |
< |
sdat.atype = atypesLocal[atom1]; |
| 103 |
> |
//sdat.atype = atypesLocal[atom1]; |
| 104 |
|
sdat.atid = idents[atom1]; |
| 105 |
|
|
| 106 |
|
sdat.pot = &embeddingPot; |
| 143 |
|
} |
| 144 |
|
|
| 145 |
|
if (storageLayout_ & DataStorage::dslFlucQForce) { |
| 146 |
< |
sdat.dVdFQ = &(snap_->atomData.flucQFrc[atom1]); |
| 146 |
> |
sdat.flucQfrc = &(snap_->atomData.flucQFrc[atom1]); |
| 147 |
|
} |
| 148 |
|
} |
| 149 |
|
|
| 168 |
|
} |
| 169 |
|
|
| 170 |
|
#ifdef IS_MPI |
| 171 |
< |
MPI::COMM_WORLD.Allreduce(&dispmax, &dispmax, 1, MPI::REALTYPE, MPI::MAX); |
| 171 |
> |
MPI_Allreduce(MPI_IN_PLACE, &dispmax, 1, MPI_REALTYPE, MPI_MAX, |
| 172 |
> |
MPI_COMM_WORLD); |
| 173 |
|
#endif |
| 174 |
|
|
| 175 |
|
// a conservative test of list skin crossings |
