diff --git a/src/MOLECULE/bond_quartic.cpp b/src/MOLECULE/bond_quartic.cpp index 245ea7ba88..3250fdacae 100755 --- a/src/MOLECULE/bond_quartic.cpp +++ b/src/MOLECULE/bond_quartic.cpp @@ -63,10 +63,9 @@ void BondQuartic::compute(int eflag, int vflag) if (eflag || vflag) ev_setup(eflag,vflag); else evflag = 0; - // insure pair->ev_tally() will use bond virial contribution + // insure pair ev is also setup since will call pair->ev_tally() below - if (vflag_global == 2) - force->pair->vflag_either = force->pair->vflag_global = 1; + if (eflag || vflag) force->pair->ev_setup(eflag,vflag); double **cutsq = force->pair->cutsq; double **x = atom->x; diff --git a/src/MOLECULE/dihedral_charmm.cpp b/src/MOLECULE/dihedral_charmm.cpp index 183ee4f1d4..3f8041c207 100644 --- a/src/MOLECULE/dihedral_charmm.cpp +++ b/src/MOLECULE/dihedral_charmm.cpp @@ -71,10 +71,9 @@ void DihedralCharmm::compute(int eflag, int vflag) if (eflag || vflag) ev_setup(eflag,vflag); else evflag = 0; - // insure pair->ev_tally() will use 1-4 virial contribution + // insure pair ev is also setup since will call pair->ev_tally() below - if (weightflag && vflag_global == 2) - force->pair->vflag_either = force->pair->vflag_global = 1; + if (weightflag && (eflag || vflag)) force->pair->ev_setup(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/fix_shake.cpp b/src/fix_shake.cpp index 8f1ff82833..d4c6c8abaf 100644 --- a/src/fix_shake.cpp +++ b/src/fix_shake.cpp @@ -529,9 +529,7 @@ void FixShake::post_force_respa(int vflag, int ilevel, int iloop) { // call stats only on outermost level - printf("SHAKE POST FORCE ilevel %d iloop %d\n",ilevel,iloop); - stats(); - //if (ilevel == nlevels_respa-1 && update->ntimestep == next_output) stats(); + if (ilevel == nlevels_respa-1 && update->ntimestep == next_output) stats(); // enforce SHAKE constraints on every loop iteration of every rRESPA level // except last loop iteration of inner levels