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add another small optimization

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This commit is contained in:
Axel Kohlmeyer
2025-04-18 07:31:39 -04:00
parent f385633f97
commit 95a0c0a69a
1 changed files with 33 additions and 13 deletions
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46
src/EXTRA-PAIR/pair_lj_improved_cut.cpp
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@ -103,6 +103,7 @@ void PairLJImprovedCut::compute(int eflag, int vflag)
double pow_rx_n_x, pow_rx_gamma;
double filj1, filj2, filj3, filj4, filj5, filj6, forceilj;
double ilj1, ilj2;
double fxtmp, fytmp, fztmp;
evdwl = 0.0;
ev_init(eflag, vflag);
@ -129,6 +130,7 @@ void PairLJImprovedCut::compute(int eflag, int vflag)
itype = type[i];
jlist = firstneigh[i];
jnum = numneigh[i];
fxtmp = fytmp = fztmp = 0.0;
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
@ -170,9 +172,9 @@ void PairLJImprovedCut::compute(int eflag, int vflag)
forceilj = -epsilon[itype][jtype] * (filj1 + filj2 + filj3 + filj4 + filj5 + filj6);
fpair = factor_lj * forceilj / r; // F_x = -x/r * dV/dr (chain rule)
f[i][0] += delx * fpair;
f[i][1] += dely * fpair;
f[i][2] += delz * fpair;
fxtmp += delx * fpair;
fytmp += dely * fpair;
fztmp += delz * fpair;
if (newton_pair || j < nlocal) {
f[j][0] -= delx * fpair;
f[j][1] -= dely * fpair;
@ -192,8 +194,10 @@ void PairLJImprovedCut::compute(int eflag, int vflag)
if (evflag) ev_tally(i, j, nlocal, newton_pair, evdwl, 0.0, fpair, delx, dely, delz);
}
}
f[i][0] += fxtmp;
f[i][1] += fytmp;
f[i][2] += fztmp;
}
if (vflag_fdotr) virial_fdotr_compute();
}
@ -212,6 +216,7 @@ void PairLJImprovedCut::compute_inner()
double pow_rx_n_x, pow_rx_gamma;
double filj1, filj2, filj3, filj4, filj5, filj6, forceilj;
double ilj1, ilj2;
double fxtmp, fytmp, fztmp;
double **x = atom->x;
double **f = atom->f;
@ -242,6 +247,7 @@ void PairLJImprovedCut::compute_inner()
itype = type[i];
jlist = firstneigh[i];
jnum = numneigh[i];
fxtmp = fytmp = fztmp = 0.0;
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
@ -287,9 +293,9 @@ void PairLJImprovedCut::compute_inner()
fpair *= 1.0 - rsw * rsw * (3.0 - 2.0 * rsw);
}
f[i][0] += delx * fpair;
f[i][1] += dely * fpair;
f[i][2] += delz * fpair;
fxtmp += delx * fpair;
fytmp += dely * fpair;
fztmp += delz * fpair;
if (newton_pair || j < nlocal) {
f[j][0] -= delx * fpair;
f[j][1] -= dely * fpair;
@ -297,6 +303,9 @@ void PairLJImprovedCut::compute_inner()
}
}
}
f[i][0] += fxtmp;
f[i][1] += fytmp;
f[i][2] += fztmp;
}
}
@ -314,6 +323,7 @@ void PairLJImprovedCut::compute_middle()
double pow_rx_n_x, pow_rx_gamma;
double filj1, filj2, filj3, filj4, filj5, filj6, forceilj;
double ilj1, ilj2;
double fxtmp, fytmp, fztmp;
double **x = atom->x;
double **f = atom->f;
@ -349,6 +359,7 @@ void PairLJImprovedCut::compute_middle()
itype = type[i];
jlist = firstneigh[i];
jnum = numneigh[i];
fxtmp = fytmp = fztmp = 0.0;
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
@ -397,9 +408,9 @@ void PairLJImprovedCut::compute_middle()
fpair *= 1.0 + rsw * rsw * (2.0 * rsw - 3.0);
}
f[i][0] += delx * fpair;
f[i][1] += dely * fpair;
f[i][2] += delz * fpair;
fxtmp += delx * fpair;
fytmp += dely * fpair;
fztmp += delz * fpair;
if (newton_pair || j < nlocal) {
f[j][0] -= delx * fpair;
f[j][1] -= dely * fpair;
@ -407,6 +418,9 @@ void PairLJImprovedCut::compute_middle()
}
}
}
f[i][0] += fxtmp;
f[i][1] += fytmp;
f[i][2] += fztmp;
}
}
@ -424,6 +438,8 @@ void PairLJImprovedCut::compute_outer(int eflag, int vflag)
double pow_rx_n_x, pow_rx_gamma;
double filj1, filj2, filj3, filj4, filj5, filj6, forceilj;
double ilj1, ilj2;
double fxtmp, fytmp, fztmp;
evdwl = 0.0;
ev_init(eflag, vflag);
@ -456,6 +472,7 @@ void PairLJImprovedCut::compute_outer(int eflag, int vflag)
itype = type[i];
jlist = firstneigh[i];
jnum = numneigh[i];
fxtmp = fytmp = fztmp = 0.0;
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
@ -502,9 +519,9 @@ void PairLJImprovedCut::compute_outer(int eflag, int vflag)
fpair *= rsw * rsw * (3.0 - 2.0 * rsw);
}
f[i][0] += delx * fpair;
f[i][1] += dely * fpair;
f[i][2] += delz * fpair;
fxtmp += delx * fpair;
fytmp += dely * fpair;
fztmp += delz * fpair;
if (newton_pair || j < nlocal) {
f[j][0] -= delx * fpair;
f[j][1] -= dely * fpair;
@ -562,6 +579,9 @@ void PairLJImprovedCut::compute_outer(int eflag, int vflag)
if (evflag) ev_tally(i, j, nlocal, newton_pair, evdwl, 0.0, fpair, delx, dely, delz);
}
}
f[i][0] += fxtmp;
f[i][1] += fytmp;
f[i][2] += fztmp;
}
}