118 |
|
// Finally, evolve chi a half step (just like a velocity) using |
119 |
|
// temperature at time t, not time t+dt/2 |
120 |
|
|
121 |
< |
std::cerr << "targetTemp = " << targetTemp << " instTemp = " << instTemp << " tauThermostat = " << tauThermostat << " integral of Chi = " << integralOfChidt << "\n"; |
121 |
> |
//std::cerr << "targetTemp = " << targetTemp << " instTemp = " << instTemp << " tauThermostat = " << tauThermostat << " integral of Chi = " << integralOfChidt << "\n"; |
122 |
|
|
123 |
|
chi += dt2 * ( instTemp / targetTemp - 1.0) / (tauThermostat*tauThermostat); |
124 |
|
integralOfChidt += chi*dt2; |
259 |
|
double thermostat_kinetic; |
260 |
|
double thermostat_potential; |
261 |
|
|
262 |
< |
fkBT = (double)(info->getNDF() ) * kB * targetTemp; |
262 |
> |
fkBT = (double)(info->ndf) * kB * targetTemp; |
263 |
|
|
264 |
– |
std::cerr << "ndf = " << info->getNDF() << " fkbt = " << fkBT << "\n"; |
265 |
– |
|
264 |
|
Energy = tStats->getTotalE(); |
265 |
|
|
266 |
|
thermostat_kinetic = fkBT* tauThermostat * tauThermostat * chi * chi / |