diff --git a/src/BOCS/fix_bocs.cpp b/src/BOCS/fix_bocs.cpp index d17884855a..17bb1af002 100644 --- a/src/BOCS/fix_bocs.cpp +++ b/src/BOCS/fix_bocs.cpp @@ -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;