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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4115 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-05-10 20:14:00 +00:00
parent b4a48851d1
commit 57832c956c
3 changed files with 5 additions and 9 deletions
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5
src/MOLECULE/bond_quartic.cpp
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@ -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;

5
src/MOLECULE/dihedral_charmm.cpp
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@ -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;

4
src/fix_shake.cpp
View File

@ -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