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 |