Error fixed. Epsilon and sigma must also be symmetric

This commit is contained in:
Olav Galteland
2022-03-16 13:04:36 +01:00
parent 9b989b1860
commit 8ac1d5bbc5

View File

@ -102,7 +102,6 @@ void PairLJCubic::compute(int eflag, int vflag)
delz = ztmp - x[j][2];
rsq = delx*delx + dely*dely + delz*delz;
jtype = type[j];
if (rsq < cutsq[itype][jtype]) {
r2inv = 1.0/rsq;
if (rsq <= cut_inner_sq[itype][jtype]) {
@ -241,6 +240,8 @@ double PairLJCubic::init_one(int i, int j)
lj2[j][i] = lj2[i][j];
lj3[j][i] = lj3[i][j];
lj4[j][i] = lj4[i][j];
epsilon[j][i] = epsilon[i][j];
sigma[j][i] = sigma[i][j];
return cut[i][j];
}