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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8537 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2012-08-06 22:23:19 +00:00
parent b361264715
commit a4b5cb4dc9
3 changed files with 4 additions and 4 deletions
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1
src/pair_beck.cpp
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@ -239,7 +239,6 @@ double PairBeck::init_one(int i, int j)
aa[j][i] = aa[i][j]; aa[j][i] = aa[i][j];
alpha[j][i] = alpha[i][j]; alpha[j][i] = alpha[i][j];
beta[j][i] = beta[i][j]; beta[j][i] = beta[i][j];
cut[j][i] = cut[i][j];
return cut[i][j]; return cut[i][j];
} }

4
src/pair_lj_smooth_linear.cpp
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@ -177,11 +177,10 @@ void PairLJSmoothLinear::settings(int narg, char **arg)
int i,j; int i,j;
for (i = 1; i <= atom->ntypes; i++) for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++) for (j = i+1; j <= atom->ntypes; j++)
if (setflag[i][j]) { if (setflag[i][j])
cut[i][j] = cut_global; cut[i][j] = cut_global;
} }
} }
}
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
set coeffs for one or more type pairs set coeffs for one or more type pairs
@ -241,6 +240,7 @@ double PairLJSmoothLinear::init_one(int i, int j)
ljcut[i][j] = cut6inv*(lj3[i][j]*cut6inv-lj4[i][j]); ljcut[i][j] = cut6inv*(lj3[i][j]*cut6inv-lj4[i][j]);
dljcut[i][j] = cutinv*cut6inv*(lj1[i][j]*cut6inv-lj2[i][j]); dljcut[i][j] = cutinv*cut6inv*(lj1[i][j]*cut6inv-lj2[i][j]);
cut[j][i] = cut[i][j];
lj1[j][i] = lj1[i][j]; lj1[j][i] = lj1[i][j];
lj2[j][i] = lj2[i][j]; lj2[j][i] = lj2[i][j];
lj3[j][i] = lj3[i][j]; lj3[j][i] = lj3[i][j];

3
src/pair_soft.cpp
View File

@ -166,7 +166,8 @@ void PairSoft::settings(int narg, char **arg)
void PairSoft::coeff(int narg, char **arg) void PairSoft::coeff(int narg, char **arg)
{ {
if (narg < 3 || narg > 4) error->all(FLERR,"Incorrect args for pair coefficients"); if (narg < 3 || narg > 4)
error->all(FLERR,"Incorrect args for pair coefficients");
if (!allocated) allocate(); if (!allocated) allocate();
int ilo,ihi,jlo,jhi; int ilo,ihi,jlo,jhi;