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Barostat fix - see lammps PR 879 and 942

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Maria-Lesniewski
2023-10-18 13:13:37 -04:00
parent f0801338f3
commit 45d2a91c62
1 changed files with 7 additions and 3 deletions
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10
src/BOCS/fix_bocs.cpp
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@ -1024,7 +1024,10 @@ void FixBocs::final_integrate()
if (pstat_flag) { if (pstat_flag) {
if (pstyle == ISO) pressure->compute_scalar(); if (pstyle == ISO) pressure->compute_scalar();
else pressure->compute_vector(); else {
temperature->compute_vector();
pressure->compute_vector();
}
couple(); couple();
pressure->addstep(update->ntimestep+1); pressure->addstep(update->ntimestep+1);
} }
@ -1961,7 +1964,7 @@ void FixBocs::nhc_press_integrate()
int ich,i,pdof; int ich,i,pdof;
double expfac,factor_etap,kecurrent; double expfac,factor_etap,kecurrent;
double kt = boltz * t_target; double kt = boltz * t_target;
double lkt_press;
// Update masses, to preserve initial freq, if flag set // Update masses, to preserve initial freq, if flag set
if (omega_mass_flag) { if (omega_mass_flag) {
@ -2006,7 +2009,8 @@ 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]; etap_dotdot[0] = (kecurrent - lkt_press)/etap_mass[0];
double ncfac = 1.0/nc_pchain; double ncfac = 1.0/nc_pchain;