# | 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 |