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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13708 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-07-24 15:50:34 +00:00
parent 303d9b9f54
commit e91bd244af
10 changed files with 254 additions and 5 deletions
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5
src/neighbor.cpp
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@ -310,6 +310,7 @@ void Neighbor::init()
// flag = 1 if both LJ/Coulomb special values are 1.0
// flag = 2 otherwise or if KSpace solver is enabled
// pairwise portion of KSpace solver uses all 1-2,1-3,1-4 neighbors
// or selected Coulomb-approixmation pair styles require it
if (force->special_lj[1] == 0.0 && force->special_coul[1] == 0.0)
special_flag[1] = 0;
@ -329,8 +330,8 @@ void Neighbor::init()
special_flag[3] = 1;
else special_flag[3] = 2;
if (force->kspace || force->pair_match("coul/wolf",0)
|| force->pair_match("coul/dsf",0))
if (force->kspace || force->pair_match("coul/wolf",0) ||
force->pair_match("coul/dsf",0) || force->pair_match("thole",0))
special_flag[1] = special_flag[2] = special_flag[3] = 2;
// maxwt = max multiplicative factor on atom indices stored in neigh list