Loading src/USER-QTB/fix_qbmsst.cpp +22 −21 Original line number Diff line number Diff line Loading @@ -520,7 +520,7 @@ 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; if (t_current > 0.0) { old_eavg = 0;//clear old energy average // load omega_H with calculated spectrum at a specific temperature (corrected spectrum), omega_H is the Fourier transformation of time_H Loading @@ -546,6 +546,7 @@ void FixQBMSST::initial_integrate(int /*vflag*/) time_H[n]/=(2.0*N_f); } } } //update the colored random force every alpha MD steps if (counter_mu == 0) { Loading Loading
src/USER-QTB/fix_qbmsst.cpp +22 −21 Original line number Diff line number Diff line Loading @@ -520,7 +520,7 @@ 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; if (t_current > 0.0) { old_eavg = 0;//clear old energy average // load omega_H with calculated spectrum at a specific temperature (corrected spectrum), omega_H is the Fourier transformation of time_H Loading @@ -546,6 +546,7 @@ void FixQBMSST::initial_integrate(int /*vflag*/) time_H[n]/=(2.0*N_f); } } } //update the colored random force every alpha MD steps if (counter_mu == 0) { Loading
