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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10104 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-06-27 20:15:36 +00:00
parent 2dbe3f80a2
commit b92fa00337
20 changed files with 38 additions and 1 deletions
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19
src/pair.cpp
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@ -71,6 +71,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp)
// pair_modify settings
compute_flag = 1;
manybody_flag = 0;
offset_flag = 0;
mix_flag = GEOMETRIC;
tail_flag = 0;
@ -172,11 +173,27 @@ void Pair::init()
if (tail_flag && domain->nonperiodic && comm->me == 0)
error->warning(FLERR,"Using pair tail corrections with nonperiodic system");
if (!allocated) error->all(FLERR,"All pair coeffs are not set");
// for manybody potentials
// check if bonded exclusions could invalidate the neighbor list
if (manybody_flag && atom->molecular) {
int flag = 0;
if (atom->nbonds > 0 && force->special_lj[1] == 0.0 &&
force->special_coul[1] == 0.0) flag = 1;
if (atom->nangles > 0 && force->special_lj[2] == 0.0 &&
force->special_coul[2] == 0.0) flag = 1;
if (atom->ndihedrals > 0 && force->special_lj[3] == 0.0 &&
force->special_coul[3] == 0.0) flag = 1;
if (flag && comm->me == 0)
error->warning(FLERR,"Using a manybody potential with "
"bonds/angles/dihedrals and special_bond exclusions");
}
// I,I coeffs must be set
// init_one() will check if I,J is set explicitly or inferred by mixing
if (!allocated) error->all(FLERR,"All pair coeffs are not set");
for (i = 1; i <= atom->ntypes; i++)
if (setflag[i][i] == 0) error->all(FLERR,"All pair coeffs are not set");