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Enabled zero-valued twobody Tersoff parameters 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@248 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps 2007-01-22 21:20:21 +00:00
parent b1f5b7aa2a
commit 598f1e2274
1 changed files with 3 additions and 3 deletions
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6
src/MANYBODY/pair_tersoff.cpp
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@ -450,12 +450,12 @@ void PairTersoff::read_file(char *file)
params[nparams].lam1 = atof(words[13]);
params[nparams].biga = atof(words[14]);
if (params[nparams].lam3 < 0.0 || params[nparams].c <= 0.0 ||
params[nparams].d <= 0.0 || params[nparams].powern <= 0.0 ||
if (params[nparams].lam3 < 0.0 || params[nparams].c < 0.0 ||
params[nparams].d < 0.0 || params[nparams].powern < 0.0 ||
params[nparams].beta < 0.0 || params[nparams].lam2 < 0.0 ||
params[nparams].bigb < 0.0 || params[nparams].bigr < 0.0 ||
params[nparams].bigd < 0.0 ||
params[nparams].bigd >= params[nparams].bigr ||
params[nparams].bigd > params[nparams].bigr ||
params[nparams].lam3 < 0.0 || params[nparams].biga < 0.0)
error->all("Illegal Tersoff parameter");