Loading src/USER-QTB/fix_qbmsst.cpp +2 −2 Original line number Diff line number Diff line Loading @@ -520,8 +520,8 @@ void FixQBMSST::initial_integrate(int /*vflag*/) // decide if the qtb temperature need to be updated or not if (counter_l == 0) { t_current -= dtv*fric_coef*eta*beta*(old_eavg-e0)/(3*ntotal*boltz); if (t_current <= 0.0) break; old_eavg = 0;//clear old energy average if (t_current < 0.0) t_current=0; // load omega_H with calculated spectrum at a specific temperature (corrected spectrum), omega_H is the Fourier transformation of time_H for (int k = 0; k < 2*N_f; k++) { Loading Loading
src/USER-QTB/fix_qbmsst.cpp +2 −2 Original line number Diff line number Diff line Loading @@ -520,8 +520,8 @@ void FixQBMSST::initial_integrate(int /*vflag*/) // decide if the qtb temperature need to be updated or not if (counter_l == 0) { t_current -= dtv*fric_coef*eta*beta*(old_eavg-e0)/(3*ntotal*boltz); if (t_current <= 0.0) break; old_eavg = 0;//clear old energy average if (t_current < 0.0) t_current=0; // load omega_H with calculated spectrum at a specific temperature (corrected spectrum), omega_H is the Fourier transformation of time_H for (int k = 0; k < 2*N_f; k++) { Loading
