From 45d2a91c6289466f3940571e5845aad527b912a8 Mon Sep 17 00:00:00 2001 From: Maria-Lesniewski Date: Wed, 18 Oct 2023 13:13:37 -0400 Subject: [PATCH 1/2] Barostat fix - see lammps PR 879 and 942 --- src/BOCS/fix_bocs.cpp | 10 +++++++--- 1 file changed, 7 insertions(+), 3 deletions(-) diff --git a/src/BOCS/fix_bocs.cpp b/src/BOCS/fix_bocs.cpp index d17884855a..52ca948657 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); } @@ -1961,7 +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 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]; double ncfac = 1.0/nc_pchain; From 27e0a7184954c9b5a2d9c5b3b68c700022c7c050 Mon Sep 17 00:00:00 2001 From: Stan Gerald Moore Date: Thu, 19 Oct 2023 07:44:44 -0600 Subject: [PATCH 2/2] whitespace --- src/BOCS/fix_bocs.cpp | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/src/BOCS/fix_bocs.cpp b/src/BOCS/fix_bocs.cpp index 52ca948657..17bb1af002 100644 --- a/src/BOCS/fix_bocs.cpp +++ b/src/BOCS/fix_bocs.cpp @@ -1025,8 +1025,8 @@ void FixBocs::final_integrate() if (pstat_flag) { if (pstyle == ISO) pressure->compute_scalar(); else { - temperature->compute_vector(); - pressure->compute_vector(); + temperature->compute_vector(); + pressure->compute_vector(); } couple(); pressure->addstep(update->ntimestep+1); @@ -1965,6 +1965,7 @@ void FixBocs::nhc_press_integrate() double expfac,factor_etap,kecurrent; double kt = boltz * t_target; double lkt_press; + // Update masses, to preserve initial freq, if flag set if (omega_mass_flag) {