diff --git a/src/USER-MISC/pair_lj_sf.cpp b/src/USER-MISC/pair_lj_sf.cpp index d378cfab4e..2e1c92c93f 100644 --- a/src/USER-MISC/pair_lj_sf.cpp +++ b/src/USER-MISC/pair_lj_sf.cpp @@ -30,7 +30,10 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -PairLJShiftedForce::PairLJShiftedForce(LAMMPS *lmp) : Pair(lmp) {} +PairLJShiftedForce::PairLJShiftedForce(LAMMPS *lmp) : Pair(lmp) +{ + respa_enable = 0; +} /* ---------------------------------------------------------------------- */ @@ -149,11 +152,12 @@ void PairLJShiftedForce::allocate() setflag[i][j] = 0; memory->create(cutsq,n+1,n+1,"pair:cutsq"); + memory->create(cut,n+1,n+1,"pair:cut"); memory->create(epsilon,n+1,n+1,"pair:epsilon"); memory->create(sigma,n+1,n+1,"pair:sigma"); memory->create(lj1,n+1,n+1,"pair:lj1"); - memory->create(lj3,n+1,n+1,"pair:lj2"); + memory->create(lj2,n+1,n+1,"pair:lj2"); memory->create(lj3,n+1,n+1,"pair:lj3"); memory->create(lj4,n+1,n+1,"pair:lj4"); memory->create(foffset,n+1,n+1,"pair:foffset"); @@ -189,7 +193,8 @@ void PairLJShiftedForce::settings(int narg, char **arg) void PairLJShiftedForce::coeff(int narg, char **arg) { - if (narg < 4 || narg > 5) error->all(FLERR,"Incorrect args for pair coefficients"); + if (narg < 4 || narg > 5) + error->all(FLERR,"Incorrect args for pair coefficients"); if (!allocated) allocate(); int ilo,ihi,jlo,jhi; diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp index 2f0c735efc..49684020c8 100644 --- a/src/fix_adapt.cpp +++ b/src/fix_adapt.cpp @@ -347,11 +347,7 @@ void FixAdapt::change_settings() int *mask = atom->mask; int nlocal = atom->nlocal; for (i = 0; i < nlocal; i++) - if (mask[i] & groupbit) { -// cout<<"Fix adapt called now!\n"; -// cout<<" Charge of atom: "<