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correct force and energy tally for using full neighbor lists and newton on/off

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This commit is contained in:
Axel Kohlmeyer
2022-08-19 16:33:55 -04:00
parent aa1762b815
commit d02ff1d70e
10 changed files with 44 additions and 78 deletions
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8
src/DIELECTRIC/pair_coul_cut_dielectric.cpp
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@ -137,16 +137,8 @@ void PairCoulCutDielectric::compute(int eflag, int vflag)
efield[i][1] += dely * efield_i;
efield[i][2] += delz * efield_i;
if (newton_pair && j >= nlocal) {
fpair_j = factor_coul * eps[j] * forcecoul * r2inv;
f[j][0] -= delx * fpair_j;
f[j][1] -= dely * fpair_j;
f[j][2] -= delz * fpair_j;
}
if (eflag) {
ecoul = factor_coul * qqrd2e * scale[itype][jtype] * qtmp * q[j] * (etmp + eps[j]) * rinv;
ecoul *= 0.5;
}
if (evflag) ev_tally_full(i, 0.0, ecoul, fpair_i, delx, dely, delz);
}

8
src/DIELECTRIC/pair_coul_long_dielectric.cpp
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@ -169,13 +169,6 @@ void PairCoulLongDielectric::compute(int eflag, int vflag)
efield[i][1] += dely * efield_i;
efield[i][2] += delz * efield_i;
if (newton_pair && j >= nlocal) {
fpair_j = eps[j] * forcecoul * r2inv;
f[j][0] -= delx * fpair_j;
f[j][1] -= dely * fpair_j;
f[j][2] -= delz * fpair_j;
}
if (eflag) {
if (!ncoultablebits || rsq <= tabinnersq)
ecoul = prefactor * (etmp + eps[j]) * erfc;
@ -183,7 +176,6 @@ void PairCoulLongDielectric::compute(int eflag, int vflag)
table = etable[itable] + fraction * detable[itable];
ecoul = scale[itype][jtype] * qtmp * q[j] * (etmp + eps[j]) * table;
}
ecoul *= 0.5;
if (factor_coul < 1.0) ecoul -= (1.0 - factor_coul) * prefactor;
}

17
src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp
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@ -57,7 +57,7 @@ void PairLJCutCoulCutDielectric::compute(int eflag, int vflag)
int i, j, ii, jj, inum, jnum, itype, jtype;
double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul;
double fpair_i, fpair_j;
double rsq, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj, efield_i, epot_i;
double rsq, rinv, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj, efield_i, epot_i;
int *ilist, *jlist, *numneigh, **firstneigh;
if (atom->nmax > nmax) {
@ -114,7 +114,7 @@ void PairLJCutCoulCutDielectric::compute(int eflag, int vflag)
efield[i][0] = efield[i][1] = efield[i][2] = 0;
}
epot[i] = 0;
epot[i] = 0.0;
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
@ -130,9 +130,10 @@ void PairLJCutCoulCutDielectric::compute(int eflag, int vflag)
if (rsq < cutsq[itype][jtype]) {
r2inv = 1.0 / rsq;
rinv = sqrt(r2inv);
if (rsq < cut_coulsq[itype][jtype] && rsq > EPSILON) {
efield_i = qqrd2e * q[j] * sqrt(r2inv);
efield_i = qqrd2e * q[j] * rinv;
forcecoul = qtmp * efield_i;
epot_i = efield_i;
} else
@ -156,19 +157,11 @@ void PairLJCutCoulCutDielectric::compute(int eflag, int vflag)
epot[i] += epot_i;
if (newton_pair && j >= nlocal) {
fpair_j = (factor_coul * eps[j] * forcecoul + factor_lj * forcelj) * r2inv;
f[j][0] -= delx * fpair_j;
f[j][1] -= dely * fpair_j;
f[j][2] -= delz * fpair_j;
}
if (eflag) {
if (rsq < cut_coulsq[itype][jtype]) {
ecoul = factor_coul * qqrd2e * qtmp * q[j] * (etmp + eps[j]) * sqrt(r2inv);
ecoul = factor_coul * qqrd2e * qtmp * q[j] * (etmp + eps[j]) *rinv;
} else
ecoul = 0.0;
ecoul *= 0.5;
if (rsq < cut_ljsq[itype][jtype]) {
evdwl = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype];
evdwl *= factor_lj;

8
src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp
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@ -159,19 +159,11 @@ void PairLJCutCoulDebyeDielectric::compute(int eflag, int vflag)
efield[i][2] += delz * efield_i;
epot[i] += epot_i;
if (newton_pair && j >= nlocal) {
fpair_j = (factor_coul * eps[j] * forcecoul + factor_lj * forcelj) * r2inv;
f[j][0] -= delx * fpair_j;
f[j][1] -= dely * fpair_j;
f[j][2] -= delz * fpair_j;
}
if (eflag) {
if (rsq < cut_coulsq[itype][jtype]) {
ecoul = factor_coul * qqrd2e * qtmp * q[j] * (etmp + eps[j]) * rinv * screening;
} else
ecoul = 0.0;
ecoul *= 0.5;
if (rsq < cut_ljsq[itype][jtype]) {
evdwl = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype];
evdwl *= factor_lj;

9
src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp
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@ -196,14 +196,6 @@ void PairLJCutCoulLongDielectric::compute(int eflag, int vflag)
epot[i] += epot_i;
if (newton_pair && j >= nlocal) {
fpair_j = (forcecoul * eps[j] + factor_lj * forcelj) * r2inv;
f[j][0] -= delx * fpair_j;
f[j][1] -= dely * fpair_j;
f[j][2] -= delz * fpair_j;
}
if (eflag) {
if (rsq < cut_coulsq) {
if (!ncoultablebits || rsq <= tabinnersq)
@ -212,7 +204,6 @@ void PairLJCutCoulLongDielectric::compute(int eflag, int vflag)
table = etable[itable] + fraction * detable[itable];
ecoul = qtmp * q[j] * (etmp + eps[j]) * table;
}
ecoul *= 0.5;
if (factor_coul < 1.0) ecoul -= (1.0 - factor_coul) * prefactor;
} else
ecoul = 0.0;

18
src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp
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@ -208,12 +208,6 @@ void PairLJCutCoulMSMDielectric::compute(int eflag, int vflag)
efield[i][1] += dely * efield_i;
efield[i][2] += delz * efield_i;
if (newton_pair && j >= nlocal) {
fpair_j = (forcecoul * eps[j] + factor_lj * forcelj) * r2inv;
f[j][0] -= delx * fpair_j;
f[j][1] -= dely * fpair_j;
f[j][2] -= delz * fpair_j;
}
} else {
// separate LJ and Coulombic forces
@ -223,11 +217,6 @@ void PairLJCutCoulMSMDielectric::compute(int eflag, int vflag)
f[i][0] += delx * fpair;
f[i][1] += dely * fpair;
f[i][2] += delz * fpair;
if (newton_pair) {
f[j][0] -= delx * fpair;
f[j][1] -= dely * fpair;
f[j][2] -= delz * fpair;
}
fpair_i = (forcecoul * etmp) * r2inv;
ftmp[i][0] += delx * fpair_i;
@ -238,13 +227,6 @@ void PairLJCutCoulMSMDielectric::compute(int eflag, int vflag)
efield[i][0] += delx * efield_i;
efield[i][1] += dely * efield_i;
efield[i][2] += delz * efield_i;
if (newton_pair && j >= nlocal) {
fpair_j = (forcecoul * eps[j]) * r2inv;
ftmp[j][0] -= delx * fpair_j;
ftmp[j][1] -= dely * fpair_j;
ftmp[j][2] -= delz * fpair_j;
}
}
if (eflag) {

9
src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp
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@ -268,14 +268,6 @@ void PairLJLongCoulLongDielectric::compute(int eflag, int vflag)
epot[i] += epot_i;
if (newton_pair && j >= nlocal) {
fpair_j = (force_coul * eps[j] + factor_lj * force_lj) * r2inv;
f[j][0] -= delx * fpair_j;
f[j][1] -= dely * fpair_j;
f[j][2] -= delz * fpair_j;
}
if (eflag) {
if (rsq < cut_coulsq) {
if (!ncoultablebits || rsq <= tabinnersq)
@ -284,7 +276,6 @@ void PairLJLongCoulLongDielectric::compute(int eflag, int vflag)
table = etable[itable] + fraction * detable[itable];
ecoul = qtmp * q[j] * (etmp + eps[j]) * table;
}
ecoul *= 0.5;
if (factor_coul < 1.0) ecoul -= (1.0 - factor_coul) * prefactor;
} else
ecoul = 0.0;

6
src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp
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@ -224,12 +224,6 @@ void PairLJCutCoulLongDielectricOMP::eval(int iifrom, int iito, ThrData *const t
eztmp += delz * efield_i;
epot[i] += epot_i;
if (NEWTON_PAIR || j < nlocal) {
f[j].x -= delx * fpair;
f[j].y -= dely * fpair;
f[j].z -= delz * fpair;
}
if (EFLAG) {
if (rsq < cut_coulsq) {
if (!ncoultablebits || rsq <= tabinnersq)

37
src/OPENMP/thr_omp.cpp
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@ -588,6 +588,43 @@ void ThrOMP::ev_tally_thr(Pair * const pair, const int i, const int j, const int
}
}
/* ----------------------------------------------------------------------
tally eng_vdwl and virial into per thread global and per-atom accumulators
for full neighbor list. Only tally atom i and also set newton to off.
------------------------------------------------------------------------- */
void ThrOMP::ev_tally_full_thr(Pair * const pair, const int i, const double evdwl,
const double ecoul, const double fpair, const double delx,
const double dely, const double delz, ThrData * const thr)
{
if (pair->eflag_either)
e_tally_thr(pair, i, i+1, i, 0, evdwl, ecoul, thr);
if (pair->vflag_either) {
double v[6];
v[0] = delx*delx*fpair;
v[1] = dely*dely*fpair;
v[2] = delz*delz*fpair;
v[3] = delx*dely*fpair;
v[4] = delx*delz*fpair;
v[5] = dely*delz*fpair;
v_tally_thr(pair, i, i+1, i, 0, v, thr);
}
if (pair->num_tally_compute > 0) {
// ev_tally callbacks are not thread safe and thus have to be protected
#if defined(_OPENMP)
#pragma omp critical
#endif
for (int k=0; k < pair->num_tally_compute; ++k) {
Compute *c = pair->list_tally_compute[k];
c->pair_tally_callback(i, i+1, i, 0, evdwl, ecoul, fpair, delx, dely, delz);
}
}
}
/* ----------------------------------------------------------------------
tally eng_vdwl and virial into global and per-atom accumulators
for virial, have delx,dely,delz and fx,fy,fz

2
src/OPENMP/thr_omp.h
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@ -129,6 +129,8 @@ class ThrOMP {
void ev_tally_thr(Pair *const, const int, const int, const int, const int, const double,
const double, const double, const double, const double, const double,
ThrData *const);
void ev_tally_full_thr(Pair *const, const int, const double, const double, const double,
const double, const double, const double, ThrData *const);
void ev_tally_xyz_thr(Pair *const, const int, const int, const int, const int, const double,
const double, const double, const double, const double, const double,
const double, const double, ThrData *const);