[lammps-users] Something wrong ? ——pair_lj_cut_coul_long_tip4p.cpp

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1

Hi all

Recently, I read the whole project of " pair_lj_cut_coul_long_tip4p.cpp" .

I am not very sure whether the original code:

// test current rsq against cutoff and compute Coulombic force
if (rsq < cut_coulsq) {
…
}
cforce = forcecoul * r2inv;
"
should be changed to:

// test current rsq against cutoff and compute Coulombic force
if (rsq < cut_coulsq) {
…
} else forcecoul=0.0
cforce = forcecoul * r2inv;"

or not.

Thank

Peter

2

I don't think so. The cforce = forcecoul*r2inv line
is not at the level of if (rsq < cut_coulsq) {.
It's at an inner level where forcecoul is guaranteed
to be set already.

Steve