From 400ef87c0537a12487ed88252c2b00781d32fef6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 15 Sep 2016 14:55:32 -0400 Subject: [PATCH 1/3] make certain, that -log() doesn't overflow and assign a suitable maximum number instead. --- src/fix_temp_csvr.cpp | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/src/fix_temp_csvr.cpp b/src/fix_temp_csvr.cpp index 3ef99ccd8c..ae5868ff0f 100644 --- a/src/fix_temp_csvr.cpp +++ b/src/fix_temp_csvr.cpp @@ -49,7 +49,12 @@ double FixTempCSVR::gamdev(const int ia) x=1.0; for (j=1; j<=ia; j++) x *= random->uniform(); - x = -log(x); + + // make certain, that -log() doesn't overflow. + if (x < 2.2250759805e-308) + x = 708.4; + else + x = -log(x); } else { restart: do { From 4149413057ec57a34288bd251bc8c95cf1063408 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 15 Sep 2016 16:32:41 -0400 Subject: [PATCH 2/3] reduce global name space pollution in pair style meam --- src/MEAM/pair_meam.cpp | 13 +++++++------ 1 file changed, 7 insertions(+), 6 deletions(-) diff --git a/src/MEAM/pair_meam.cpp b/src/MEAM/pair_meam.cpp index bc386d0320..cc2102c2b0 100644 --- a/src/MEAM/pair_meam.cpp +++ b/src/MEAM/pair_meam.cpp @@ -35,12 +35,13 @@ using namespace LAMMPS_NS; #define MAXLINE 1024 enum{FCC,BCC,HCP,DIM,DIAMOND,B1,C11,L12,B2}; -int nkeywords = 21; -const char *keywords[] = {"Ec","alpha","rho0","delta","lattce", - "attrac","repuls","nn2","Cmin","Cmax","rc","delr", - "augt1","gsmooth_factor","re","ialloy", - "mixture_ref_t","erose_form","zbl", - "emb_lin_neg","bkgd_dyn"}; +static const int nkeywords = 21; +static const char *keywords[] = { + "Ec","alpha","rho0","delta","lattce", + "attrac","repuls","nn2","Cmin","Cmax","rc","delr", + "augt1","gsmooth_factor","re","ialloy", + "mixture_ref_t","erose_form","zbl", + "emb_lin_neg","bkgd_dyn"}; /* ---------------------------------------------------------------------- */ From 9637a5b5306ffb6f9501ed6d667bcb2b473eab5e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 15 Sep 2016 19:44:26 -0400 Subject: [PATCH 3/3] colvars bugfix. updates colvars library to version 2016-09-14 --- lib/colvars/colvarmodule.cpp | 3 +++ lib/colvars/colvarmodule.h | 2 +- 2 files changed, 4 insertions(+), 1 deletion(-) diff --git a/lib/colvars/colvarmodule.cpp b/lib/colvars/colvarmodule.cpp index d7071df0b8..49a192c3ca 100644 --- a/lib/colvars/colvarmodule.cpp +++ b/lib/colvars/colvarmodule.cpp @@ -137,6 +137,9 @@ int colvarmodule::parse_config(std::string &conf) cvm::log("Collective variables module (re)initialized.\n"); cvm::log(cvm::line_marker); + // update any necessary proxy data + proxy->setup(); + if (cv_traj_os.is_open()) { // configuration might have changed, better redo the labels write_traj_label(cv_traj_os); diff --git a/lib/colvars/colvarmodule.h b/lib/colvars/colvarmodule.h index deb20c9670..7f40e2548e 100644 --- a/lib/colvars/colvarmodule.h +++ b/lib/colvars/colvarmodule.h @@ -4,7 +4,7 @@ #define COLVARMODULE_H #ifndef COLVARS_VERSION -#define COLVARS_VERSION "2016-09-03" +#define COLVARS_VERSION "2016-09-14" #endif #ifndef COLVARS_DEBUG