From f127e428ccca6187ef912b183842b3406c65d861 Mon Sep 17 00:00:00 2001 From: Markus Hoehnerbach Date: Thu, 23 Mar 2017 17:37:49 +0100 Subject: [PATCH 1/3] Fix airebo/morse Introduced in b3d2fb91, PCCf_2_0 does not get initialized in ::settings in PairAIREBOMorse. Future proof by calling super-class. --- src/MANYBODY/pair_airebo_morse.cpp | 9 +-------- 1 file changed, 1 insertion(+), 8 deletions(-) diff --git a/src/MANYBODY/pair_airebo_morse.cpp b/src/MANYBODY/pair_airebo_morse.cpp index 5253dee6fc..7a09a0d8b1 100644 --- a/src/MANYBODY/pair_airebo_morse.cpp +++ b/src/MANYBODY/pair_airebo_morse.cpp @@ -27,14 +27,7 @@ PairAIREBOMorse::PairAIREBOMorse(LAMMPS *lmp) : PairAIREBO(lmp) {} void PairAIREBOMorse::settings(int narg, char **arg) { - if (narg != 1 && narg != 3) error->all(FLERR,"Illegal pair_style command"); - - cutlj = force->numeric(FLERR,arg[0]); - - if (narg == 3) { - ljflag = force->inumeric(FLERR,arg[1]); - torflag = force->inumeric(FLERR,arg[2]); - } + PairAIREBOMorse::settings(narg, arg); morseflag = 1; } From 47cebb0d2339ff26d149e92fe0642fc1cc160a7d Mon Sep 17 00:00:00 2001 From: Markus Hoehnerbach Date: Thu, 23 Mar 2017 17:43:27 +0100 Subject: [PATCH 2/3] And getting it right... --- src/MANYBODY/pair_airebo_morse.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/MANYBODY/pair_airebo_morse.cpp b/src/MANYBODY/pair_airebo_morse.cpp index 7a09a0d8b1..c060534ea5 100644 --- a/src/MANYBODY/pair_airebo_morse.cpp +++ b/src/MANYBODY/pair_airebo_morse.cpp @@ -27,7 +27,7 @@ PairAIREBOMorse::PairAIREBOMorse(LAMMPS *lmp) : PairAIREBO(lmp) {} void PairAIREBOMorse::settings(int narg, char **arg) { - PairAIREBOMorse::settings(narg, arg); + PairAIREBO::settings(narg, arg); morseflag = 1; } From 5c9892c083dda06c6dfc9edb11bbd39a56c115f3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 23 Mar 2017 14:14:49 -0400 Subject: [PATCH 3/3] apply airebo/m bugfix also to USER-OMP version --- src/MANYBODY/pair_airebo_morse.cpp | 2 +- src/USER-OMP/pair_airebo_morse_omp.cpp | 9 +-------- 2 files changed, 2 insertions(+), 9 deletions(-) diff --git a/src/MANYBODY/pair_airebo_morse.cpp b/src/MANYBODY/pair_airebo_morse.cpp index c060534ea5..b501ed0982 100644 --- a/src/MANYBODY/pair_airebo_morse.cpp +++ b/src/MANYBODY/pair_airebo_morse.cpp @@ -27,7 +27,7 @@ PairAIREBOMorse::PairAIREBOMorse(LAMMPS *lmp) : PairAIREBO(lmp) {} void PairAIREBOMorse::settings(int narg, char **arg) { - PairAIREBO::settings(narg, arg); + PairAIREBO::settings(narg,arg); morseflag = 1; } diff --git a/src/USER-OMP/pair_airebo_morse_omp.cpp b/src/USER-OMP/pair_airebo_morse_omp.cpp index 82f5550e0d..b923775a27 100644 --- a/src/USER-OMP/pair_airebo_morse_omp.cpp +++ b/src/USER-OMP/pair_airebo_morse_omp.cpp @@ -27,14 +27,7 @@ PairAIREBOMorseOMP::PairAIREBOMorseOMP(LAMMPS *lmp) : PairAIREBOOMP(lmp) {} void PairAIREBOMorseOMP::settings(int narg, char **arg) { - if (narg != 1 && narg != 3) error->all(FLERR,"Illegal pair_style command"); - - cutlj = force->numeric(FLERR,arg[0]); - - if (narg == 3) { - ljflag = force->inumeric(FLERR,arg[1]); - torflag = force->inumeric(FLERR,arg[2]); - } + PairAIREBOOMP::settings(narg,arg); morseflag = 1; }