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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11746 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-04-09 14:31:47 +00:00
parent cd3dbc40fd
commit 5e0b58212e
1 changed files with 8 additions and 3 deletions
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11
src/USER-OMP/fix_qeq_comb_omp.cpp
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@ -41,8 +41,8 @@ using namespace FixConst;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
FixQEQCombOMP::FixQEQCombOMP(LAMMPS *lmp, int narg, char **arg) FixQEQCombOMP::FixQEQCombOMP(LAMMPS *lmp, int narg, char **arg) :
: FixQEQComb(lmp, narg, arg) FixQEQComb(lmp, narg, arg)
{ {
if (narg < 5) error->all(FLERR,"Illegal fix qeq/comb/omp command"); if (narg < 5) error->all(FLERR,"Illegal fix qeq/comb/omp command");
} }
@ -54,10 +54,15 @@ void FixQEQCombOMP::init()
if (!atom->q_flag) if (!atom->q_flag)
error->all(FLERR,"Fix qeq/comb/omp requires atom attribute q"); error->all(FLERR,"Fix qeq/comb/omp requires atom attribute q");
if (NULL == force->pair_match("comb3",0))
error->all(FLERR,"No support for comb3 currently available in USER-OMP");
comb = (PairComb *) force->pair_match("comb/omp",1); comb = (PairComb *) force->pair_match("comb/omp",1);
if (comb == NULL) if (comb == NULL)
comb = (PairComb *) force->pair_match("comb",1); comb = (PairComb *) force->pair_match("comb",1);
if (comb == NULL) error->all(FLERR,"Must use pair_style comb or comb/omp with fix qeq/comb"); if (comb == NULL)
error->all(FLERR,"Must use pair_style comb or "
"comb/omp with fix qeq/comb/omp");
if (strstr(update->integrate_style,"respa")) if (strstr(update->integrate_style,"respa"))
nlevels_respa = ((Respa *) update->integrate)->nlevels; nlevels_respa = ((Respa *) update->integrate)->nlevels;