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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9234 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-01-05 00:15:59 +00:00
parent a535ce285a
commit 0fd35228c6
2 changed files with 9 additions and 8 deletions
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11
src/USER-MISC/pair_lj_sf.cpp
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@ -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;

6
src/fix_adapt.cpp
View File

@ -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: "<<i<<" is: "<<value;
q[i] = value;
}
if (mask[i] & groupbit) q[i] = value;
}
}
}