| 35 |
|
* |
| 36 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
< |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
| 39 |
|
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
|
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 726 |
|
#ifdef IS_MPI |
| 727 |
|
if (worldRank == 0) { |
| 728 |
|
#endif // is_mpi |
| 729 |
< |
|
| 729 |
> |
|
| 730 |
|
eorStream = createOStream(eorFilename_); |
| 731 |
< |
|
| 731 |
> |
writeFrame(*eorStream); |
| 732 |
> |
|
| 733 |
|
#ifdef IS_MPI |
| 734 |
|
} |
| 735 |
< |
#endif // is_mpi |
| 735 |
< |
|
| 736 |
< |
writeFrame(*eorStream); |
| 737 |
< |
|
| 738 |
< |
#ifdef IS_MPI |
| 739 |
< |
if (worldRank == 0) { |
| 735 |
> |
if (worldRank == 0) { |
| 736 |
|
#endif // is_mpi |
| 737 |
+ |
|
| 738 |
|
writeClosing(*eorStream); |
| 739 |
|
delete eorStream; |
| 740 |
+ |
|
| 741 |
|
#ifdef IS_MPI |
| 742 |
|
} |
| 743 |
|
#endif // is_mpi |