| # | Line 103 | Line 103 | double Thermo::getPotential(){ | |
|---|---|---|
| 103 | #else | |
| 104 | potential = potential_local; | |
| 105 | #endif // is_mpi | |
| 106 | – | |
| 107 | – | #ifdef IS_MPI |
| 108 | – | /* |
| 109 | – | std::cerr << "node " << worldRank << ": after pot = " << potential << "\n"; |
| 110 | – | */ |
| 111 | – | #endif |
| 106 | ||
| 107 | return potential; | |
| 108 | } | |
| # | Line 285 | Line 279 | void Thermo::velocitize() { | |
| 279 | ||
| 280 | av2 = 2.0 * kebar / atoms[vr]->getMass(); | |
| 281 | vbar = sqrt( av2 ); | |
| 282 | < | |
| 289 | < | // vbar = sqrt( 8.31451e-7 * temperature / atoms[vr]->getMass() ); |
| 290 | < | |
| 282 | > | |
| 283 | // picks random velocities from a gaussian distribution | |
| 284 | // centered on vbar | |
| 285 | ||
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |