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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4138 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-05-14 18:54:37 +00:00
parent 4bf8662885
commit cbf5c4b034
2 changed files with 6 additions and 4 deletions
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5
src/MOLECULE/bond_quartic.cpp
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@ -63,9 +63,10 @@ void BondQuartic::compute(int eflag, int vflag)
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = 0;
// insure pair ev is also setup since will call pair->ev_tally() below
// insure pair->ev_tally() will use 1-4 virial contribution
if (eflag || vflag) force->pair->ev_setup(eflag,vflag);
if (vflag_global == 2)
force->pair->vflag_either = force->pair->vflag_global = 1;
double **cutsq = force->pair->cutsq;
double **x = atom->x;

5
src/MOLECULE/dihedral_charmm.cpp
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@ -71,9 +71,10 @@ void DihedralCharmm::compute(int eflag, int vflag)
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = 0;
// insure pair ev is also setup since will call pair->ev_tally() below
// insure pair->ev_tally() will use 1-4 virial contribution
if (weightflag && (eflag || vflag)) force->pair->ev_setup(eflag,vflag);
if (weightflag && vflag_global == 2)
force->pair->vflag_either = force->pair->vflag_global = 1;
double **x = atom->x;
double **f = atom->f;