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fix syntax issue

This commit is contained in:
Axel Kohlmeyer 2020-06-07 15:56:18 -04:00
parent 4da8ff3d21
commit bbb6f408be
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1 changed files with 22 additions and 21 deletions
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3
src/USER-QTB/fix_qbmsst.cpp
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@ -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
@ -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) {