diff --git a/src/pair.cpp b/src/pair.cpp index ce711c4f5ded8f7f768b02979f5bff99b4e20825..05319e33f2c7925d803e862f6323e8e1d4229242 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -75,7 +75,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp) ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = dipoleflag = 0; reinitflag = 1; - // pair_modify settingsx + // pair_modify settings compute_flag = 1; manybody_flag = 0; diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp index fa79f1cf970d3876b1fb71a7ecf39e8f3ffb316a..31360d13ff131f7c874d1164e74d61dc59031ef8 100644 --- a/src/pair_hybrid.cpp +++ b/src/pair_hybrid.cpp @@ -36,7 +36,7 @@ PairHybrid::PairHybrid(LAMMPS *lmp) : Pair(lmp), map(NULL), special_lj(NULL), special_coul(NULL), compute_tally(NULL) { nstyles = 0; - + outerflag = 0; respaflag = 0; @@ -490,7 +490,7 @@ void PairHybrid::init_style() if (((force->special_lj[i] == 0.0) || (force->special_lj[i] == 1.0)) && (force->special_lj[i] != special_lj[istyle][i])) error->all(FLERR,"Pair_modify special setting for pair hybrid " - "incompatible with global special_bonds setting"); + "incompatible with global special_bonds setting"); } } @@ -500,7 +500,7 @@ void PairHybrid::init_style() || (force->special_coul[i] == 1.0)) && (force->special_coul[i] != special_coul[istyle][i])) error->all(FLERR,"Pair_modify special setting for pair hybrid " - "incompatible with global special_bonds setting"); + "incompatible with global special_bonds setting"); } } } @@ -832,6 +832,12 @@ void PairHybrid::modify_params(int narg, char **arg) Pair::modify_params(narg,arg); for (int m = 0; m < nstyles; m++) styles[m]->modify_params(narg,arg); } + + // reset global compute_flag since there may have been changes + // to any of the substyles + compute_flag = 0; + for (int m = 0; m < nstyles; m++) + if (styles[m]->compute_flag) compute_flag = 1; } /* ----------------------------------------------------------------------