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Merge branch 'develop' into collected-small-fixes

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This commit is contained in:
Axel Kohlmeyer
2023-10-19 12:24:16 -04:00
parent 62ea874d9d f641d88f86
commit ea6bfa5948
1 changed files with 7 additions and 2 deletions
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9
src/BOCS/fix_bocs.cpp
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@ -1024,7 +1024,10 @@ void FixBocs::final_integrate()
if (pstat_flag) {
if (pstyle == ISO) pressure->compute_scalar();
else pressure->compute_vector();
else {
temperature->compute_vector();
pressure->compute_vector();
}
couple();
pressure->addstep(update->ntimestep+1);
}
@ -1961,6 +1964,7 @@ void FixBocs::nhc_press_integrate()
int ich,i,pdof;
double expfac,factor_etap,kecurrent;
double kt = boltz * t_target;
double lkt_press;
// Update masses, to preserve initial freq, if flag set
@ -2006,7 +2010,8 @@ void FixBocs::nhc_press_integrate()
}
}
double lkt_press = pdof * kt;
if (pstyle == ISO) lkt_press = kt;
else lkt_press = pdof * kt;
etap_dotdot[0] = (kecurrent - lkt_press)/etap_mass[0];
double ncfac = 1.0/nc_pchain;