| 112 |
|
AtomCommIntRow->gather(idents, identsRow); |
| 113 |
|
AtomCommIntColumn->gather(idents, identsCol); |
| 114 |
|
|
| 115 |
< |
vector<int>::iterator it; |
| 116 |
< |
for (it = AtomLocalToGlobal.begin(); it != AtomLocalToGlobal.end(); ++it) { |
| 117 |
< |
cerr << "my AtomLocalToGlobal = " << (*it) << "\n"; |
| 118 |
< |
} |
| 115 |
> |
// allocate memory for the parallel objects |
| 116 |
> |
AtomRowToGlobal.resize(nAtomsInRow_); |
| 117 |
> |
AtomColToGlobal.resize(nAtomsInCol_); |
| 118 |
> |
cgRowToGlobal.resize(nGroupsInRow_); |
| 119 |
> |
cgColToGlobal.resize(nGroupsInCol_); |
| 120 |
> |
massFactorsRow.resize(nAtomsInRow_); |
| 121 |
> |
massFactorsCol.resize(nAtomsInCol_); |
| 122 |
> |
pot_row.resize(nAtomsInRow_); |
| 123 |
> |
pot_col.resize(nAtomsInCol_); |
| 124 |
> |
|
| 125 |
|
AtomCommIntRow->gather(AtomLocalToGlobal, AtomRowToGlobal); |
| 126 |
|
AtomCommIntColumn->gather(AtomLocalToGlobal, AtomColToGlobal); |
| 127 |
|
|
