forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7873 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp
parent
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commit
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@ -90,6 +90,7 @@ void PairLJCutCoulLongTIP4P::compute(int eflag, int vflag)
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double *special_lj = force->special_lj;
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int newton_pair = force->newton_pair;
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double qqrd2e = force->qqrd2e;
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double cut_coulsqplus = (cut_coul+2.0*qdist) * (cut_coul+2.0*qdist);
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inum = list->inum;
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ilist = list->ilist;
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@ -124,7 +125,7 @@ void PairLJCutCoulLongTIP4P::compute(int eflag, int vflag)
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rsq = delx*delx + dely*dely + delz*delz;
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jtype = type[j];
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// LJ interation based on true rsq
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// LJ interaction based on true rsq
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if (rsq < cut_ljsq[itype][jtype]) {
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r2inv = 1.0/rsq;
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@ -150,209 +151,213 @@ void PairLJCutCoulLongTIP4P::compute(int eflag, int vflag)
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}
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// adjust rsq and delxyz for off-site O charge(s) if necessary
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// but only if they are within reach
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if (itype == typeO || jtype == typeO) {
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if (jtype == typeO) {
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find_M(j,jH1,jH2,xjM);
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x2 = xjM;
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} else x2 = x[j];
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delx = x1[0] - x2[0];
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dely = x1[1] - x2[1];
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delz = x1[2] - x2[2];
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rsq = delx*delx + dely*dely + delz*delz;
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}
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if (rsq < cut_coulsqplus) {
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// Coulombic interaction based on modified rsq
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if (rsq < cut_coulsq) {
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r2inv = 1 / rsq;
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if (!ncoultablebits || rsq <= tabinnersq) {
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r = sqrt(rsq);
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grij = g_ewald * r;
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expm2 = exp(-grij*grij);
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t = 1.0 / (1.0 + EWALD_P*grij);
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erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
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prefactor = qqrd2e * qtmp*q[j]/r;
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forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
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if (factor_coul < 1.0) {
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forcecoul -= (1.0-factor_coul)*prefactor;
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}
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} else {
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union_int_float_t rsq_lookup;
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rsq_lookup.f = rsq;
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itable = rsq_lookup.i & ncoulmask;
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itable >>= ncoulshiftbits;
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fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
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table = ftable[itable] + fraction*dftable[itable];
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forcecoul = qtmp*q[j] * table;
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if (factor_coul < 1.0) {
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table = ctable[itable] + fraction*dctable[itable];
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prefactor = qtmp*q[j] * table;
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forcecoul -= (1.0-factor_coul)*prefactor;
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}
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if (itype == typeO || jtype == typeO) {
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if (jtype == typeO) {
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find_M(j,jH1,jH2,xjM);
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x2 = xjM;
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} else x2 = x[j];
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delx = x1[0] - x2[0];
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dely = x1[1] - x2[1];
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delz = x1[2] - x2[2];
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rsq = delx*delx + dely*dely + delz*delz;
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}
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cforce = forcecoul * r2inv;
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// if i,j are not O atoms, force is applied directly
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// if i or j are O atoms, force is on fictitious atom & partitioned
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// force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
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// f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
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// preserves total force and torque on water molecule
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// virial = sum(r x F) where each water's atoms are near xi and xj
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// vlist stores 2,4,6 atoms whose forces contribute to virial
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n = 0;
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if (itype != typeO) {
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f[i][0] += delx * cforce;
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f[i][1] += dely * cforce;
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f[i][2] += delz * cforce;
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if (vflag) {
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v[0] = x[i][0] * delx * cforce;
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v[1] = x[i][1] * dely * cforce;
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v[2] = x[i][2] * delz * cforce;
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v[3] = x[i][0] * dely * cforce;
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v[4] = x[i][0] * delz * cforce;
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v[5] = x[i][1] * delz * cforce;
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vlist[n++] = i;
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// Coulombic interaction based on modified rsq
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if (rsq < cut_coulsq) {
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r2inv = 1 / rsq;
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if (!ncoultablebits || rsq <= tabinnersq) {
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r = sqrt(rsq);
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grij = g_ewald * r;
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expm2 = exp(-grij*grij);
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t = 1.0 / (1.0 + EWALD_P*grij);
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erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
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prefactor = qqrd2e * qtmp*q[j]/r;
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forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
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if (factor_coul < 1.0) {
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forcecoul -= (1.0-factor_coul)*prefactor;
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}
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} else {
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union_int_float_t rsq_lookup;
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rsq_lookup.f = rsq;
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itable = rsq_lookup.i & ncoulmask;
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itable >>= ncoulshiftbits;
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fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
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table = ftable[itable] + fraction*dftable[itable];
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forcecoul = qtmp*q[j] * table;
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if (factor_coul < 1.0) {
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table = ctable[itable] + fraction*dctable[itable];
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prefactor = qtmp*q[j] * table;
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forcecoul -= (1.0-factor_coul)*prefactor;
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}
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}
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} else {
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cforce = forcecoul * r2inv;
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fd[0] = delx*cforce;
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fd[1] = dely*cforce;
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fd[2] = delz*cforce;
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// if i,j are not O atoms, force is applied directly
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// if i or j are O atoms, force is on fictitious atom & partitioned
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// force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
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// f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
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// preserves total force and torque on water molecule
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// virial = sum(r x F) where each water's atoms are near xi and xj
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// vlist stores 2,4,6 atoms whose forces contribute to virial
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n = 0;
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if (itype != typeO) {
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f[i][0] += delx * cforce;
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f[i][1] += dely * cforce;
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f[i][2] += delz * cforce;
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if (vflag) {
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v[0] = x[i][0] * delx * cforce;
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v[1] = x[i][1] * dely * cforce;
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v[2] = x[i][2] * delz * cforce;
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v[3] = x[i][0] * dely * cforce;
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v[4] = x[i][0] * delz * cforce;
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v[5] = x[i][1] * delz * cforce;
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vlist[n++] = i;
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}
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} else {
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delxOM = x[i][0] - x1[0];
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delyOM = x[i][1] - x1[1];
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delzOM = x[i][2] - x1[2];
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fd[0] = delx*cforce;
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fd[1] = dely*cforce;
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fd[2] = delz*cforce;
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ddotf = (delxOM * fd[0] + delyOM * fd[1] + delzOM * fd[2]) /
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(qdist*qdist);
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delxOM = x[i][0] - x1[0];
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delyOM = x[i][1] - x1[1];
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delzOM = x[i][2] - x1[2];
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ddotf = (delxOM * fd[0] + delyOM * fd[1] + delzOM * fd[2]) /
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(qdist*qdist);
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f1[0] = ddotf * delxOM;
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f1[1] = ddotf * delyOM;
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f1[2] = ddotf * delzOM;
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f1[0] = ddotf * delxOM;
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f1[1] = ddotf * delyOM;
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f1[2] = ddotf * delzOM;
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fO[0] = fd[0] - alpha * (fd[0] - f1[0]);
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fO[1] = fd[1] - alpha * (fd[1] - f1[1]);
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fO[2] = fd[2] - alpha * (fd[2] - f1[2]);
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fO[0] = fd[0] - alpha * (fd[0] - f1[0]);
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fO[1] = fd[1] - alpha * (fd[1] - f1[1]);
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fO[2] = fd[2] - alpha * (fd[2] - f1[2]);
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fH[0] = 0.5 * alpha * (fd[0] - f1[0]);
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fH[1] = 0.5 * alpha * (fd[1] - f1[1]);
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fH[2] = 0.5 * alpha * (fd[2] - f1[2]);
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fH[0] = 0.5 * alpha * (fd[0] - f1[0]);
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fH[1] = 0.5 * alpha * (fd[1] - f1[1]);
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fH[2] = 0.5 * alpha * (fd[2] - f1[2]);
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f[i][0] += fO[0];
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f[i][1] += fO[1];
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f[i][2] += fO[2];
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f[i][0] += fO[0];
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f[i][1] += fO[1];
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f[i][2] += fO[2];
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f[iH1][0] += fH[0];
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f[iH1][1] += fH[1];
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f[iH1][2] += fH[2];
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f[iH1][0] += fH[0];
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f[iH1][1] += fH[1];
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f[iH1][2] += fH[2];
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f[iH2][0] += fH[0];
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f[iH2][1] += fH[1];
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f[iH2][2] += fH[2];
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f[iH2][0] += fH[0];
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f[iH2][1] += fH[1];
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f[iH2][2] += fH[2];
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if (vflag) {
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domain->closest_image(x[i],x[iH1],xH1);
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domain->closest_image(x[i],x[iH2],xH2);
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if (vflag) {
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domain->closest_image(x[i],x[iH1],xH1);
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domain->closest_image(x[i],x[iH2],xH2);
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v[0] = x[i][0]*fO[0] + xH1[0]*fH[0] + xH2[0]*fH[0];
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v[1] = x[i][1]*fO[1] + xH1[1]*fH[1] + xH2[1]*fH[1];
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v[2] = x[i][2]*fO[2] + xH1[2]*fH[2] + xH2[2]*fH[2];
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v[3] = x[i][0]*fO[1] + xH1[0]*fH[1] + xH2[0]*fH[1];
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v[4] = x[i][0]*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2];
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v[5] = x[i][1]*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2];
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v[0] = x[i][0]*fO[0] + xH1[0]*fH[0] + xH2[0]*fH[0];
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v[1] = x[i][1]*fO[1] + xH1[1]*fH[1] + xH2[1]*fH[1];
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v[2] = x[i][2]*fO[2] + xH1[2]*fH[2] + xH2[2]*fH[2];
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v[3] = x[i][0]*fO[1] + xH1[0]*fH[1] + xH2[0]*fH[1];
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v[4] = x[i][0]*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2];
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v[5] = x[i][1]*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2];
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vlist[n++] = i;
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vlist[n++] = iH1;
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vlist[n++] = iH2;
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vlist[n++] = i;
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vlist[n++] = iH1;
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vlist[n++] = iH2;
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}
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}
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if (jtype != typeO) {
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f[j][0] -= delx * cforce;
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f[j][1] -= dely * cforce;
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f[j][2] -= delz * cforce;
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if (vflag) {
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v[0] -= x[j][0] * delx * cforce;
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v[1] -= x[j][1] * dely * cforce;
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v[2] -= x[j][2] * delz * cforce;
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v[3] -= x[j][0] * dely * cforce;
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v[4] -= x[j][0] * delz * cforce;
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v[5] -= x[j][1] * delz * cforce;
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vlist[n++] = j;
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}
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} else {
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fd[0] = -delx*cforce;
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fd[1] = -dely*cforce;
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fd[2] = -delz*cforce;
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delxOM = x[j][0] - x2[0];
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delyOM = x[j][1] - x2[1];
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delzOM = x[j][2] - x2[2];
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ddotf = (delxOM * fd[0] + delyOM * fd[1] + delzOM * fd[2]) /
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(qdist*qdist);
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f1[0] = ddotf * delxOM;
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f1[1] = ddotf * delyOM;
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f1[2] = ddotf * delzOM;
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fO[0] = fd[0] - alpha * (fd[0] - f1[0]);
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fO[1] = fd[1] - alpha * (fd[1] - f1[1]);
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fO[2] = fd[2] - alpha * (fd[2] - f1[2]);
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fH[0] = 0.5 * alpha * (fd[0] - f1[0]);
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fH[1] = 0.5 * alpha * (fd[1] - f1[1]);
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fH[2] = 0.5 * alpha * (fd[2] - f1[2]);
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f[j][0] += fO[0];
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f[j][1] += fO[1];
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f[j][2] += fO[2];
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f[jH1][0] += fH[0];
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f[jH1][1] += fH[1];
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f[jH1][2] += fH[2];
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f[jH2][0] += fH[0];
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f[jH2][1] += fH[1];
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f[jH2][2] += fH[2];
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if (vflag) {
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domain->closest_image(x[j],x[jH1],xH1);
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domain->closest_image(x[j],x[jH2],xH2);
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v[0] += x[j][0]*fO[0] + xH1[0]*fH[0] + xH2[0]*fH[0];
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v[1] += x[j][1]*fO[1] + xH1[1]*fH[1] + xH2[1]*fH[1];
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v[2] += x[j][2]*fO[2] + xH1[2]*fH[2] + xH2[2]*fH[2];
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v[3] += x[j][0]*fO[1] + xH1[0]*fH[1] + xH2[0]*fH[1];
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v[4] += x[j][0]*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2];
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v[5] += x[j][1]*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2];
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vlist[n++] = j;
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vlist[n++] = jH1;
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vlist[n++] = jH2;
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}
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}
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if (eflag) {
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if (!ncoultablebits || rsq <= tabinnersq)
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ecoul = prefactor*erfc;
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else {
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table = etable[itable] + fraction*detable[itable];
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ecoul = qtmp*q[j] * table;
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}
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if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
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} else ecoul = 0.0;
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if (evflag) ev_tally_list(n,vlist,ecoul,v);
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}
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if (jtype != typeO) {
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f[j][0] -= delx * cforce;
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f[j][1] -= dely * cforce;
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f[j][2] -= delz * cforce;
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if (vflag) {
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v[0] -= x[j][0] * delx * cforce;
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v[1] -= x[j][1] * dely * cforce;
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v[2] -= x[j][2] * delz * cforce;
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v[3] -= x[j][0] * dely * cforce;
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v[4] -= x[j][0] * delz * cforce;
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v[5] -= x[j][1] * delz * cforce;
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vlist[n++] = j;
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}
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} else {
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fd[0] = -delx*cforce;
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fd[1] = -dely*cforce;
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fd[2] = -delz*cforce;
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delxOM = x[j][0] - x2[0];
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delyOM = x[j][1] - x2[1];
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delzOM = x[j][2] - x2[2];
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ddotf = (delxOM * fd[0] + delyOM * fd[1] + delzOM * fd[2]) /
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(qdist*qdist);
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f1[0] = ddotf * delxOM;
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f1[1] = ddotf * delyOM;
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f1[2] = ddotf * delzOM;
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fO[0] = fd[0] - alpha * (fd[0] - f1[0]);
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fO[1] = fd[1] - alpha * (fd[1] - f1[1]);
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fO[2] = fd[2] - alpha * (fd[2] - f1[2]);
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fH[0] = 0.5 * alpha * (fd[0] - f1[0]);
|
||||
fH[1] = 0.5 * alpha * (fd[1] - f1[1]);
|
||||
fH[2] = 0.5 * alpha * (fd[2] - f1[2]);
|
||||
|
||||
f[j][0] += fO[0];
|
||||
f[j][1] += fO[1];
|
||||
f[j][2] += fO[2];
|
||||
|
||||
f[jH1][0] += fH[0];
|
||||
f[jH1][1] += fH[1];
|
||||
f[jH1][2] += fH[2];
|
||||
|
||||
f[jH2][0] += fH[0];
|
||||
f[jH2][1] += fH[1];
|
||||
f[jH2][2] += fH[2];
|
||||
|
||||
if (vflag) {
|
||||
domain->closest_image(x[j],x[jH1],xH1);
|
||||
domain->closest_image(x[j],x[jH2],xH2);
|
||||
|
||||
v[0] += x[j][0]*fO[0] + xH1[0]*fH[0] + xH2[0]*fH[0];
|
||||
v[1] += x[j][1]*fO[1] + xH1[1]*fH[1] + xH2[1]*fH[1];
|
||||
v[2] += x[j][2]*fO[2] + xH1[2]*fH[2] + xH2[2]*fH[2];
|
||||
v[3] += x[j][0]*fO[1] + xH1[0]*fH[1] + xH2[0]*fH[1];
|
||||
v[4] += x[j][0]*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2];
|
||||
v[5] += x[j][1]*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2];
|
||||
|
||||
vlist[n++] = j;
|
||||
vlist[n++] = jH1;
|
||||
vlist[n++] = jH2;
|
||||
}
|
||||
}
|
||||
|
||||
if (eflag) {
|
||||
if (!ncoultablebits || rsq <= tabinnersq)
|
||||
ecoul = prefactor*erfc;
|
||||
else {
|
||||
table = etable[itable] + fraction*detable[itable];
|
||||
ecoul = qtmp*q[j] * table;
|
||||
}
|
||||
if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
|
||||
} else ecoul = 0.0;
|
||||
|
||||
if (evflag) ev_tally_list(n,vlist,ecoul,v);
|
||||
}
|
||||
}
|
||||
}
|
||||
|
|
@ -401,6 +406,7 @@ void PairLJCutCoulLongTIP4P::init_style()
|
|||
error->all(FLERR,
|
||||
"Pair style lj/cut/coul/long/tip4p requires atom attribute q");
|
||||
if ( (strcmp(force->kspace_style,"pppm/tip4p") != 0) &&
|
||||
(strcmp(force->kspace_style,"pppm/tip4p/omp") != 0) &&
|
||||
(strcmp(force->kspace_style,"pppm/tip4p/proxy") != 0) )
|
||||
error->all(FLERR,"Pair style is incompatible with KSpace style");
|
||||
if (force->bond == NULL)
|
||||
|
|
|
|||
|
|
@ -20,6 +20,8 @@ PACKAGE = asphere class2 colloid dipole fld gpu granular kim \
|
|||
PACKUSER = user-misc user-atc user-awpmd user-cg-cmm \
|
||||
user-cuda user-eff user-ewaldn user-omp user-reaxc user-sph
|
||||
|
||||
PACKLIB = gpu kim meam poems reax user-atc user-awpmd user-cuda
|
||||
|
||||
PACKALL = $(PACKAGE) $(PACKUSER)
|
||||
|
||||
PACKAGEUC = $(shell echo $(PACKAGE) | tr a-z A-Z)
|
||||
|
|
@ -48,6 +50,7 @@ help:
|
|||
@echo 'make no-standard remove all standard packages'
|
||||
@echo 'make yes-user install all user packages'
|
||||
@echo 'make no-user remove all user packages'
|
||||
@echo 'make no-lib remove all packages with external libs'
|
||||
@echo ''
|
||||
@echo 'make package-update replace src files with package files'
|
||||
@echo 'make package-overwrite replace package files with src files'
|
||||
|
|
@ -132,6 +135,7 @@ package:
|
|||
@echo 'make no-standard remove all standard packages'
|
||||
@echo 'make yes-user install all user packages'
|
||||
@echo 'make no-user remove all user packages'
|
||||
@echo 'make no-lib remove all packages with external libs'
|
||||
@echo ''
|
||||
@echo 'make package-update replace src files with package files'
|
||||
@echo 'make package-overwrite replace package files with src files'
|
||||
|
|
@ -155,6 +159,9 @@ yes-user:
|
|||
no-user:
|
||||
@for p in $(PACKUSER); do $(MAKE) no-$$p; done
|
||||
|
||||
no-lib:
|
||||
@for p in $(PACKLIB); do $(MAKE) no-$$p; done
|
||||
|
||||
yes-%:
|
||||
@if [ ! -e Makefile.package ]; \
|
||||
then cp Makefile.package.empty Makefile.package; fi
|
||||
|
|
|
|||
|
|
@ -77,8 +77,8 @@ void PairLJCutCoulLongTIP4POpt::compute(int eflag, int vflag)
|
|||
}
|
||||
|
||||
// cache corrected M positions in mpos[]
|
||||
double **x = atom->x;
|
||||
int *type = atom->type;
|
||||
const double * const * const x = atom->x;
|
||||
const int * const type = atom->type;
|
||||
for (int i = 0; i < nlocal; i++) {
|
||||
if (type[i] == typeO) {
|
||||
find_M(i,h1idx[i],h2idx[i],mpos[i]);
|
||||
|
|
@ -101,56 +101,30 @@ void PairLJCutCoulLongTIP4POpt::compute(int eflag, int vflag)
|
|||
if (!ncoultablebits) {
|
||||
if (evflag) {
|
||||
if (eflag) {
|
||||
if (vflag) {
|
||||
if (force->newton_pair) return eval<1,1,1,1,0>();
|
||||
else return eval<1,1,1,0,0>();
|
||||
} else {
|
||||
if (force->newton_pair) return eval<1,1,0,1,0>();
|
||||
else return eval<1,1,0,0,0>();
|
||||
}
|
||||
if (vflag) return eval<1,1,1,1>();
|
||||
else return eval<1,1,1,0>();
|
||||
} else {
|
||||
if (vflag) {
|
||||
if (force->newton_pair) return eval<1,0,1,1,0>();
|
||||
else return eval<1,0,1,0,0>();
|
||||
} else {
|
||||
if (force->newton_pair) return eval<1,0,0,1,0>();
|
||||
else return eval<1,0,0,0,0>();
|
||||
}
|
||||
if (vflag) return eval<1,1,0,1>();
|
||||
else return eval<1,1,0,0>();
|
||||
}
|
||||
} else {
|
||||
if (force->newton_pair) return eval<0,0,0,1,0>();
|
||||
else return eval<0,0,0,0,0>();
|
||||
}
|
||||
} else return eval<1,0,0,0>();
|
||||
} else {
|
||||
if (evflag) {
|
||||
if (eflag) {
|
||||
if (vflag) {
|
||||
if (force->newton_pair) return eval<1,1,1,1,1>();
|
||||
else return eval<1,1,1,0,1>();
|
||||
} else {
|
||||
if (force->newton_pair) return eval<1,1,0,1,1>();
|
||||
else return eval<1,1,0,0,1>();
|
||||
}
|
||||
if (vflag) return eval<0,1,1,1>();
|
||||
else return eval<0,1,1,0>();
|
||||
} else {
|
||||
if (vflag) {
|
||||
if (force->newton_pair) return eval<1,0,1,1,1>();
|
||||
else return eval<1,0,1,0,1>();
|
||||
} else {
|
||||
if (force->newton_pair) return eval<1,0,0,1,1>();
|
||||
else return eval<1,0,0,0,1>();
|
||||
}
|
||||
if (vflag) return eval<0,1,0,1>();
|
||||
else return eval<0,1,0,0>();
|
||||
}
|
||||
} else {
|
||||
if (force->newton_pair) return eval<0,0,0,1,1>();
|
||||
else return eval<0,0,0,0,1>();
|
||||
}
|
||||
} else return eval<0,0,0,0>();
|
||||
}
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
template < const int EVFLAG, const int EFLAG, const int VFLAG,
|
||||
const int NEWTON_PAIR, const int CTABLE >
|
||||
template < const int CTABLE, const int EVFLAG,
|
||||
const int EFLAG, const int VFLAG>
|
||||
void PairLJCutCoulLongTIP4POpt::eval()
|
||||
{
|
||||
int i,j,ii,jj,inum,jnum,itype,jtype,itable;
|
||||
|
|
@ -158,27 +132,27 @@ void PairLJCutCoulLongTIP4POpt::eval()
|
|||
int iH1,iH2,jH1,jH2;
|
||||
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul;
|
||||
double fraction,table;
|
||||
double delxOM, delyOM, delzOM;
|
||||
double r,r2inv,r6inv,forcecoul,forcelj,cforce;
|
||||
double delxOM,delyOM,delzOM;
|
||||
double r,rsq,r2inv,r6inv,forcecoul,forcelj,cforce;
|
||||
double factor_coul,factor_lj;
|
||||
double grij,expm2,prefactor,t,erfc,ddotf;
|
||||
double v[6],xH1[3],xH2[3];
|
||||
double fdx,fdy,fdz,f1x,f1y,f1z,fOx,fOy,fOz,fHx,fHy,fHz;
|
||||
double *x1,*x2;
|
||||
int *ilist,*jlist,*numneigh,**firstneigh;
|
||||
double rsq;
|
||||
|
||||
evdwl = ecoul = 0.0;
|
||||
|
||||
double **f = atom->f;
|
||||
double **x = atom->x;
|
||||
double *q = atom->q;
|
||||
int *type = atom->type;
|
||||
int nlocal = atom->nlocal;
|
||||
double *special_coul = force->special_coul;
|
||||
double *special_lj = force->special_lj;
|
||||
int newton_pair = force->newton_pair;
|
||||
double qqrd2e = force->qqrd2e;
|
||||
const double * const * const x = atom->x;
|
||||
double * const * const f = atom->f;
|
||||
const double * const q = atom->q;
|
||||
const int * const type = atom->type;
|
||||
const int nlocal = atom->nlocal;
|
||||
const double * const special_coul = force->special_coul;
|
||||
const double * const special_lj = force->special_lj;
|
||||
const double qqrd2e = force->qqrd2e;
|
||||
const double cut_coulsqplus = (cut_coul+2.0*qdist) * (cut_coul+2.0*qdist);
|
||||
|
||||
double fxtmp,fytmp,fztmp;
|
||||
|
||||
inum = list->inum;
|
||||
|
|
@ -214,34 +188,36 @@ void PairLJCutCoulLongTIP4POpt::eval()
|
|||
delz = ztmp - x[j][2];
|
||||
rsq = delx*delx + dely*dely + delz*delz;
|
||||
jtype = type[j];
|
||||
|
||||
if (rsq < cutsq[itype][jtype]) {
|
||||
|
||||
// LJ interaction based on true rsq
|
||||
|
||||
if (rsq < cut_ljsq[itype][jtype]) {
|
||||
r2inv = 1.0/rsq;
|
||||
r6inv = r2inv*r2inv*r2inv;
|
||||
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
|
||||
forcelj *= factor_lj * r2inv;
|
||||
|
||||
if (rsq < cut_ljsq[itype][jtype]) {
|
||||
r6inv = r2inv*r2inv*r2inv;
|
||||
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
|
||||
forcelj *= factor_lj * r2inv;
|
||||
fxtmp += delx*forcelj;
|
||||
fytmp += dely*forcelj;
|
||||
fztmp += delz*forcelj;
|
||||
f[j][0] -= delx*forcelj;
|
||||
f[j][1] -= dely*forcelj;
|
||||
f[j][2] -= delz*forcelj;
|
||||
|
||||
fxtmp += delx*forcelj;
|
||||
fytmp += dely*forcelj;
|
||||
fztmp += delz*forcelj;
|
||||
f[j][0] -= delx*forcelj;
|
||||
f[j][1] -= dely*forcelj;
|
||||
f[j][2] -= delz*forcelj;
|
||||
if (EFLAG) {
|
||||
evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) -
|
||||
offset[itype][jtype];
|
||||
evdwl *= factor_lj;
|
||||
} else evdwl = 0.0;
|
||||
|
||||
if (EFLAG) {
|
||||
evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) -
|
||||
offset[itype][jtype];
|
||||
evdwl *= factor_lj;
|
||||
} else evdwl = 0.0;
|
||||
if (EVFLAG) ev_tally(i,j,nlocal,/* newton_pair = */ 1,
|
||||
evdwl,0.0,forcelj,delx,dely,delz);
|
||||
}
|
||||
|
||||
if (EVFLAG) ev_tally(i,j,nlocal,newton_pair,
|
||||
evdwl,0.0,forcelj,delx,dely,delz);
|
||||
}
|
||||
// adjust rsq and delxyz for off-site O charge(s),
|
||||
// but only if they are within reach
|
||||
|
||||
// adjust rsq and delxyz for off-site O charge(s)
|
||||
if (rsq < cut_coulsqplus) {
|
||||
|
||||
if (itype == typeO || jtype == typeO) {
|
||||
x2 = mpos[j];
|
||||
|
|
@ -254,12 +230,12 @@ void PairLJCutCoulLongTIP4POpt::eval()
|
|||
delz = x1[2] - x2[2];
|
||||
rsq = delx*delx + dely*dely + delz*delz;
|
||||
}
|
||||
|
||||
// test current rsq against cutoff and compute Coulombic force
|
||||
|
||||
// Coulombic interaction based on modified rsq
|
||||
|
||||
if (rsq < cut_coulsq) {
|
||||
r2inv = 1 / rsq;
|
||||
if (!CTABLE || rsq <= tabinnersq) {
|
||||
if (CTABLE || rsq <= tabinnersq) {
|
||||
r = sqrt(rsq);
|
||||
grij = g_ewald * r;
|
||||
expm2 = exp(-grij*grij);
|
||||
|
|
@ -314,40 +290,40 @@ void PairLJCutCoulLongTIP4POpt::eval()
|
|||
|
||||
} else {
|
||||
|
||||
fdx = delx*cforce;
|
||||
fdy = dely*cforce;
|
||||
fdz = delz*cforce;
|
||||
fdx = delx*cforce;
|
||||
fdy = dely*cforce;
|
||||
fdz = delz*cforce;
|
||||
|
||||
delxOM = x[i][0] - x1[0];
|
||||
delyOM = x[i][1] - x1[1];
|
||||
delzOM = x[i][2] - x1[2];
|
||||
delxOM = x[i][0] - x1[0];
|
||||
delyOM = x[i][1] - x1[1];
|
||||
delzOM = x[i][2] - x1[2];
|
||||
|
||||
ddotf = (delxOM * fdx + delyOM * fdy + delzOM * fdz) /
|
||||
ddotf = (delxOM * fdx + delyOM * fdy + delzOM * fdz) /
|
||||
(qdist*qdist);
|
||||
|
||||
f1x = alpha * (fdx - ddotf * delxOM);
|
||||
f1y = alpha * (fdy - ddotf * delyOM);
|
||||
f1z = alpha * (fdz - ddotf * delzOM);
|
||||
|
||||
fOx = fdx - f1x;
|
||||
fOy = fdy - f1y;
|
||||
fOz = fdz - f1z;
|
||||
fOx = fdx - f1x;
|
||||
fOy = fdy - f1y;
|
||||
fOz = fdz - f1z;
|
||||
|
||||
fHx = 0.5 * f1x;
|
||||
fHy = 0.5 * f1y;
|
||||
fHz = 0.5 * f1z;
|
||||
fHx = 0.5 * f1x;
|
||||
fHy = 0.5 * f1y;
|
||||
fHz = 0.5 * f1z;
|
||||
|
||||
fxtmp += fOx;
|
||||
fytmp += fOy;
|
||||
fztmp += fOz;
|
||||
fxtmp += fOx;
|
||||
fytmp += fOy;
|
||||
fztmp += fOz;
|
||||
|
||||
f[iH1][0] += fHx;
|
||||
f[iH1][1] += fHy;
|
||||
f[iH1][2] += fHz;
|
||||
f[iH1][0] += fHx;
|
||||
f[iH1][1] += fHy;
|
||||
f[iH1][2] += fHz;
|
||||
|
||||
f[iH2][0] += fHx;
|
||||
f[iH2][1] += fHy;
|
||||
f[iH2][2] += fHz;
|
||||
f[iH2][0] += fHx;
|
||||
f[iH2][1] += fHy;
|
||||
f[iH2][2] += fHz;
|
||||
|
||||
if (VFLAG) {
|
||||
domain->closest_image(x[i],x[iH1],xH1);
|
||||
|
|
@ -391,32 +367,32 @@ void PairLJCutCoulLongTIP4POpt::eval()
|
|||
delyOM = x[j][1] - x2[1];
|
||||
delzOM = x[j][2] - x2[2];
|
||||
|
||||
ddotf = (delxOM * fdx + delyOM * fdy + delzOM * fdz) /
|
||||
ddotf = (delxOM * fdx + delyOM * fdy + delzOM * fdz) /
|
||||
(qdist*qdist);
|
||||
|
||||
f1x = alpha * (fdx - ddotf * delxOM);
|
||||
f1y = alpha * (fdy - ddotf * delyOM);
|
||||
f1z = alpha * (fdz - ddotf * delzOM);
|
||||
|
||||
fOx = fdx - f1x;
|
||||
fOy = fdy - f1y;
|
||||
fOz = fdz - f1z;
|
||||
fOx = fdx - f1x;
|
||||
fOy = fdy - f1y;
|
||||
fOz = fdz - f1z;
|
||||
|
||||
fHx = 0.5 * f1x;
|
||||
fHy = 0.5 * f1y;
|
||||
fHz = 0.5 * f1z;
|
||||
fHx = 0.5 * f1x;
|
||||
fHy = 0.5 * f1y;
|
||||
fHz = 0.5 * f1z;
|
||||
|
||||
f[j][0] += fOx;
|
||||
f[j][1] += fOy;
|
||||
f[j][2] += fOz;
|
||||
|
||||
f[jH1][0] += fHx;
|
||||
f[jH1][1] += fHy;
|
||||
f[jH1][2] += fHz;
|
||||
f[jH1][0] += fHx;
|
||||
f[jH1][1] += fHy;
|
||||
f[jH1][2] += fHz;
|
||||
|
||||
f[jH2][0] += fHx;
|
||||
f[jH2][1] += fHy;
|
||||
f[jH2][2] += fHz;
|
||||
f[jH2][0] += fHx;
|
||||
f[jH2][1] += fHy;
|
||||
f[jH2][2] += fHz;
|
||||
|
||||
if (VFLAG) {
|
||||
domain->closest_image(x[j],x[jH1],xH1);
|
||||
|
|
@ -436,7 +412,7 @@ void PairLJCutCoulLongTIP4POpt::eval()
|
|||
}
|
||||
|
||||
if (EFLAG) {
|
||||
if (!CTABLE || rsq <= tabinnersq)
|
||||
if (CTABLE || rsq <= tabinnersq)
|
||||
ecoul = prefactor*erfc;
|
||||
else {
|
||||
table = etable[itable] + fraction*detable[itable];
|
||||
|
|
|
|||
|
|
@ -39,7 +39,7 @@ class PairLJCutCoulLongTIP4POpt : public PairLJCutCoulLongTIP4P {
|
|||
double **mpos; // coordinates corrected for m-shift.
|
||||
void find_M_permissive(int, int &, int &, double *);
|
||||
|
||||
template < const int, const int, const int, const int, const int >
|
||||
template < const int, const int, const int, const int >
|
||||
void eval();
|
||||
|
||||
};
|
||||
|
|
|
|||
|
|
@ -42,6 +42,11 @@ PairLJCutCoulLongTIP4POMP::PairLJCutCoulLongTIP4POMP(LAMMPS *lmp) :
|
|||
suffix_flag |= Suffix::OMP;
|
||||
respa_enable = 0;
|
||||
|
||||
// TIP4P cannot compute virial as F dot r
|
||||
// due to find_M() finding bonded H atoms which are not near O atom
|
||||
|
||||
no_virial_fdotr_compute = 1;
|
||||
|
||||
// for caching m-shift corrected positions
|
||||
maxmpos = 0;
|
||||
h1idx = h2idx = NULL;
|
||||
|
|
@ -111,17 +116,28 @@ void PairLJCutCoulLongTIP4POMP::compute(int eflag, int vflag)
|
|||
ThrData *thr = fix->get_thr(tid);
|
||||
ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr);
|
||||
|
||||
if (!ncoultablebits) {
|
||||
if (evflag) {
|
||||
if (eflag) {
|
||||
if (vflag) eval<1,1,1>(ifrom, ito, thr);
|
||||
else eval<1,1,0>(ifrom, ito, thr);
|
||||
if (vflag) eval<1,1,1,1>(ifrom, ito, thr);
|
||||
else eval<1,1,1,0>(ifrom, ito, thr);
|
||||
} else {
|
||||
if (vflag) eval<1,0,1>(ifrom, ito, thr);
|
||||
else eval<1,0,0>(ifrom, ito, thr);
|
||||
if (vflag) eval<1,1,0,1>(ifrom, ito, thr);
|
||||
else eval<1,1,0,0>(ifrom, ito, thr);
|
||||
}
|
||||
} else {
|
||||
eval<0,0,0>(ifrom, ito, thr);
|
||||
}
|
||||
} else eval<1,0,0,0>(ifrom, ito, thr);
|
||||
} else {
|
||||
if (evflag) {
|
||||
if (eflag) {
|
||||
if (vflag) eval<0,1,1,1>(ifrom, ito, thr);
|
||||
else eval<0,1,1,0>(ifrom, ito, thr);
|
||||
} else {
|
||||
if (vflag) eval<0,1,0,1>(ifrom, ito, thr);
|
||||
else eval<0,1,0,0>(ifrom, ito, thr);
|
||||
}
|
||||
} else eval<0,0,0,0>(ifrom, ito, thr);
|
||||
}
|
||||
|
||||
|
||||
reduce_thr(this, eflag, vflag, thr);
|
||||
} // end of omp parallel region
|
||||
|
|
@ -129,7 +145,7 @@ void PairLJCutCoulLongTIP4POMP::compute(int eflag, int vflag)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
template <int EVFLAG, int EFLAG, int VFLAG>
|
||||
template <const int CTABLE, const int EVFLAG, const int EFLAG, const int VFLAG>
|
||||
void PairLJCutCoulLongTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
|
||||
{
|
||||
int i,j,ii,jj,jnum,itype,jtype,itable;
|
||||
|
|
@ -157,6 +173,8 @@ void PairLJCutCoulLongTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
|
|||
const double * const special_coul = force->special_coul;
|
||||
const double * const special_lj = force->special_lj;
|
||||
const double qqrd2e = force->qqrd2e;
|
||||
const double cut_coulsqplus = (cut_coul+2.0*qdist) * (cut_coul+2.0*qdist);
|
||||
|
||||
double fxtmp,fytmp,fztmp;
|
||||
|
||||
ilist = list->ilist;
|
||||
|
|
@ -193,34 +211,37 @@ void PairLJCutCoulLongTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
|
|||
rsq = delx*delx + dely*dely + delz*delz;
|
||||
jtype = type[j];
|
||||
|
||||
if (rsq < cutsq[itype][jtype]) {
|
||||
// LJ interaction based on true rsq
|
||||
|
||||
if (rsq < cut_ljsq[itype][jtype]) {
|
||||
r2inv = 1.0/rsq;
|
||||
if (rsq < cut_ljsq[itype][jtype]) {
|
||||
r6inv = r2inv*r2inv*r2inv;
|
||||
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
|
||||
forcelj *= factor_lj * r2inv;
|
||||
r6inv = r2inv*r2inv*r2inv;
|
||||
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
|
||||
forcelj *= factor_lj * r2inv;
|
||||
|
||||
fxtmp += delx*forcelj;
|
||||
fytmp += dely*forcelj;
|
||||
fztmp += delz*forcelj;
|
||||
f[j][0] -= delx*forcelj;
|
||||
f[j][1] -= dely*forcelj;
|
||||
f[j][2] -= delz*forcelj;
|
||||
fxtmp += delx*forcelj;
|
||||
fytmp += dely*forcelj;
|
||||
fztmp += delz*forcelj;
|
||||
f[j][0] -= delx*forcelj;
|
||||
f[j][1] -= dely*forcelj;
|
||||
f[j][2] -= delz*forcelj;
|
||||
|
||||
if (EFLAG) {
|
||||
evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) -
|
||||
offset[itype][jtype];
|
||||
evdwl *= factor_lj;
|
||||
} else evdwl = 0.0;
|
||||
if (EFLAG) {
|
||||
evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) -
|
||||
offset[itype][jtype];
|
||||
evdwl *= factor_lj;
|
||||
} else evdwl = 0.0;
|
||||
|
||||
if (EVFLAG) ev_tally_thr(this,i,j,nlocal, /* newton_pair = */ 1,
|
||||
evdwl,0.0,forcelj,delx,dely,delz,thr);
|
||||
}
|
||||
if (EVFLAG) ev_tally_thr(this,i,j,nlocal, /* newton_pair = */ 1,
|
||||
evdwl,0.0,forcelj,delx,dely,delz,thr);
|
||||
}
|
||||
|
||||
// adjust rsq and delxyz for off-site O charge(s)
|
||||
// adjust rsq and delxyz for off-site O charge(s),
|
||||
// but only if they are within reach
|
||||
|
||||
if (itype == typeO || jtype == typeO) {
|
||||
if (rsq < cut_coulsqplus) {
|
||||
|
||||
if (itype == typeO || jtype == typeO) {
|
||||
x2 = mpos[j];
|
||||
jH1 = h1idx[j];
|
||||
jH2 = h2idx[j];
|
||||
|
|
@ -235,11 +256,11 @@ void PairLJCutCoulLongTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
|
|||
rsq = delx*delx + dely*dely + delz*delz;
|
||||
}
|
||||
|
||||
// test current rsq against cutoff and compute Coulombic force
|
||||
// Coulombic interaction based on modified rsq
|
||||
|
||||
if (rsq < cut_coulsq) {
|
||||
r2inv = 1 / rsq;
|
||||
if (!ncoultablebits || rsq <= tabinnersq) {
|
||||
if (CTABLE || rsq <= tabinnersq) {
|
||||
r = sqrt(rsq);
|
||||
grij = g_ewald * r;
|
||||
expm2 = exp(-grij*grij);
|
||||
|
|
@ -294,40 +315,40 @@ void PairLJCutCoulLongTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
|
|||
|
||||
} else {
|
||||
|
||||
fdx = delx*cforce;
|
||||
fdy = dely*cforce;
|
||||
fdz = delz*cforce;
|
||||
fdx = delx*cforce;
|
||||
fdy = dely*cforce;
|
||||
fdz = delz*cforce;
|
||||
|
||||
delxOM = x[i][0] - x1[0];
|
||||
delyOM = x[i][1] - x1[1];
|
||||
delzOM = x[i][2] - x1[2];
|
||||
delxOM = x[i][0] - x1[0];
|
||||
delyOM = x[i][1] - x1[1];
|
||||
delzOM = x[i][2] - x1[2];
|
||||
|
||||
ddotf = (delxOM * fdx + delyOM * fdy + delzOM * fdz) /
|
||||
ddotf = (delxOM * fdx + delyOM * fdy + delzOM * fdz) /
|
||||
(qdist*qdist);
|
||||
|
||||
f1x = alpha * (fdx - ddotf * delxOM);
|
||||
f1y = alpha * (fdy - ddotf * delyOM);
|
||||
f1z = alpha * (fdz - ddotf * delzOM);
|
||||
|
||||
fOx = fdx - f1x;
|
||||
fOy = fdy - f1y;
|
||||
fOz = fdz - f1z;
|
||||
fOx = fdx - f1x;
|
||||
fOy = fdy - f1y;
|
||||
fOz = fdz - f1z;
|
||||
|
||||
fHx = 0.5 * f1x;
|
||||
fHy = 0.5 * f1y;
|
||||
fHz = 0.5 * f1z;
|
||||
fHx = 0.5 * f1x;
|
||||
fHy = 0.5 * f1y;
|
||||
fHz = 0.5 * f1z;
|
||||
|
||||
fxtmp += fOx;
|
||||
fytmp += fOy;
|
||||
fztmp += fOz;
|
||||
fxtmp += fOx;
|
||||
fytmp += fOy;
|
||||
fztmp += fOz;
|
||||
|
||||
f[iH1][0] += fHx;
|
||||
f[iH1][1] += fHy;
|
||||
f[iH1][2] += fHz;
|
||||
f[iH1][0] += fHx;
|
||||
f[iH1][1] += fHy;
|
||||
f[iH1][2] += fHz;
|
||||
|
||||
f[iH2][0] += fHx;
|
||||
f[iH2][1] += fHy;
|
||||
f[iH2][2] += fHz;
|
||||
f[iH2][0] += fHx;
|
||||
f[iH2][1] += fHy;
|
||||
f[iH2][2] += fHz;
|
||||
|
||||
if (VFLAG) {
|
||||
domain->closest_image(x[i],x[iH1],xH1);
|
||||
|
|
@ -371,32 +392,32 @@ void PairLJCutCoulLongTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
|
|||
delyOM = x[j][1] - x2[1];
|
||||
delzOM = x[j][2] - x2[2];
|
||||
|
||||
ddotf = (delxOM * fdx + delyOM * fdy + delzOM * fdz) /
|
||||
ddotf = (delxOM * fdx + delyOM * fdy + delzOM * fdz) /
|
||||
(qdist*qdist);
|
||||
|
||||
f1x = alpha * (fdx - ddotf * delxOM);
|
||||
f1y = alpha * (fdy - ddotf * delyOM);
|
||||
f1z = alpha * (fdz - ddotf * delzOM);
|
||||
|
||||
fOx = fdx - f1x;
|
||||
fOy = fdy - f1y;
|
||||
fOz = fdz - f1z;
|
||||
fOx = fdx - f1x;
|
||||
fOy = fdy - f1y;
|
||||
fOz = fdz - f1z;
|
||||
|
||||
fHx = 0.5 * f1x;
|
||||
fHy = 0.5 * f1y;
|
||||
fHz = 0.5 * f1z;
|
||||
fHx = 0.5 * f1x;
|
||||
fHy = 0.5 * f1y;
|
||||
fHz = 0.5 * f1z;
|
||||
|
||||
f[j][0] += fOx;
|
||||
f[j][1] += fOy;
|
||||
f[j][2] += fOz;
|
||||
|
||||
f[jH1][0] += fHx;
|
||||
f[jH1][1] += fHy;
|
||||
f[jH1][2] += fHz;
|
||||
f[jH1][0] += fHx;
|
||||
f[jH1][1] += fHy;
|
||||
f[jH1][2] += fHz;
|
||||
|
||||
f[jH2][0] += fHx;
|
||||
f[jH2][1] += fHy;
|
||||
f[jH2][2] += fHz;
|
||||
f[jH2][0] += fHx;
|
||||
f[jH2][1] += fHy;
|
||||
f[jH2][2] += fHz;
|
||||
|
||||
if (VFLAG) {
|
||||
domain->closest_image(x[j],x[jH1],xH1);
|
||||
|
|
@ -416,7 +437,7 @@ void PairLJCutCoulLongTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
|
|||
}
|
||||
|
||||
if (EFLAG) {
|
||||
if (!ncoultablebits || rsq <= tabinnersq)
|
||||
if (CTABLE || rsq <= tabinnersq)
|
||||
ecoul = prefactor*erfc;
|
||||
else {
|
||||
table = etable[itable] + fraction*detable[itable];
|
||||
|
|
|
|||
|
|
@ -46,7 +46,7 @@ class PairLJCutCoulLongTIP4POMP : public PairLJCutCoulLongTIP4P, public ThrOMP {
|
|||
void find_M_permissive(int, int &, int &, double *);
|
||||
|
||||
private:
|
||||
template <int EVFLAG, int EFLAG, int VFLAG>
|
||||
template <int CFLAG, int EVFLAG, int EFLAG, int VFLAG>
|
||||
void eval(int ifrom, int ito, ThrData * const thr);
|
||||
};
|
||||
|
||||
|
|
|
|||
|
|
@ -14,7 +14,7 @@
|
|||
|
||||
#include "math.h"
|
||||
#include "pair_lj_cut_coul_pppm_tip4p_omp.h"
|
||||
#include "pppm_proxy.h"
|
||||
#include "pppm_tip4p_proxy.h"
|
||||
#include "atom.h"
|
||||
#include "comm.h"
|
||||
#include "domain.h"
|
||||
|
|
@ -74,7 +74,7 @@ void PairLJCutCoulPPPMTIP4POMP::init_style()
|
|||
if (strcmp(force->kspace_style,"pppm/tip4p/proxy") != 0)
|
||||
error->all(FLERR,"kspace style pppm/tip4p/proxy is required with this pair style");
|
||||
|
||||
kspace = static_cast<PPPMProxy *>(force->kspace);
|
||||
kspace = static_cast<PPPMTIP4PProxy *>(force->kspace);
|
||||
|
||||
PairLJCutCoulLongTIP4P::init_style();
|
||||
}
|
||||
|
|
@ -137,19 +137,29 @@ void PairLJCutCoulPPPMTIP4POMP::compute(int eflag, int vflag)
|
|||
if (tid < nproxy) {
|
||||
kspace->compute_proxy(eflag,vflag);
|
||||
} else {
|
||||
if (evflag) {
|
||||
if (eflag) {
|
||||
if (vflag) eval<1,1,1>(ifrom, ito, thr);
|
||||
else eval<1,1,0>(ifrom, ito, thr);
|
||||
} else {
|
||||
if (vflag) eval<1,0,1>(ifrom, ito, thr);
|
||||
else eval<1,0,0>(ifrom, ito, thr);
|
||||
}
|
||||
if (!ncoultablebits) {
|
||||
if (evflag) {
|
||||
if (eflag) {
|
||||
if (vflag) eval<1,1,1,1>(ifrom, ito, thr);
|
||||
else eval<1,1,1,0>(ifrom, ito, thr);
|
||||
} else {
|
||||
if (vflag) eval<1,1,0,1>(ifrom, ito, thr);
|
||||
else eval<1,1,0,0>(ifrom, ito, thr);
|
||||
}
|
||||
} else eval<1,0,0,0>(ifrom, ito, thr);
|
||||
} else {
|
||||
eval<0,0,0>(ifrom, ito, thr);
|
||||
if (evflag) {
|
||||
if (eflag) {
|
||||
if (vflag) eval<0,1,1,1>(ifrom, ito, thr);
|
||||
else eval<0,1,1,0>(ifrom, ito, thr);
|
||||
} else {
|
||||
if (vflag) eval<0,1,0,1>(ifrom, ito, thr);
|
||||
else eval<0,1,0,0>(ifrom, ito, thr);
|
||||
}
|
||||
} else eval<0,0,0,0>(ifrom, ito, thr);
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
sync_threads();
|
||||
reduce_thr(this, eflag, vflag, thr, nproxy);
|
||||
} // end of omp parallel region
|
||||
|
|
@ -157,7 +167,7 @@ void PairLJCutCoulPPPMTIP4POMP::compute(int eflag, int vflag)
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
template <int EVFLAG, int EFLAG, int VFLAG>
|
||||
template <const int CTABLE, const int EVFLAG, const int EFLAG, const int VFLAG>
|
||||
void PairLJCutCoulPPPMTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
|
||||
{
|
||||
int i,j,ii,jj,jnum,itype,jtype,itable;
|
||||
|
|
@ -185,6 +195,8 @@ void PairLJCutCoulPPPMTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
|
|||
const double * const special_coul = force->special_coul;
|
||||
const double * const special_lj = force->special_lj;
|
||||
const double qqrd2e = force->qqrd2e;
|
||||
const double cut_coulsqplus = (cut_coul+2.0*qdist) * (cut_coul+2.0*qdist);
|
||||
|
||||
double fxtmp,fytmp,fztmp;
|
||||
|
||||
ilist = list->ilist;
|
||||
|
|
@ -221,34 +233,37 @@ void PairLJCutCoulPPPMTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
|
|||
rsq = delx*delx + dely*dely + delz*delz;
|
||||
jtype = type[j];
|
||||
|
||||
if (rsq < cutsq[itype][jtype]) {
|
||||
// LJ interaction based on true rsq
|
||||
|
||||
if (rsq < cut_ljsq[itype][jtype]) {
|
||||
r2inv = 1.0/rsq;
|
||||
if (rsq < cut_ljsq[itype][jtype]) {
|
||||
r6inv = r2inv*r2inv*r2inv;
|
||||
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
|
||||
forcelj *= factor_lj * r2inv;
|
||||
r6inv = r2inv*r2inv*r2inv;
|
||||
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
|
||||
forcelj *= factor_lj * r2inv;
|
||||
|
||||
fxtmp += delx*forcelj;
|
||||
fytmp += dely*forcelj;
|
||||
fztmp += delz*forcelj;
|
||||
f[j][0] -= delx*forcelj;
|
||||
f[j][1] -= dely*forcelj;
|
||||
f[j][2] -= delz*forcelj;
|
||||
fxtmp += delx*forcelj;
|
||||
fytmp += dely*forcelj;
|
||||
fztmp += delz*forcelj;
|
||||
f[j][0] -= delx*forcelj;
|
||||
f[j][1] -= dely*forcelj;
|
||||
f[j][2] -= delz*forcelj;
|
||||
|
||||
if (EFLAG) {
|
||||
evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) -
|
||||
offset[itype][jtype];
|
||||
evdwl *= factor_lj;
|
||||
} else evdwl = 0.0;
|
||||
if (EFLAG) {
|
||||
evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) -
|
||||
offset[itype][jtype];
|
||||
evdwl *= factor_lj;
|
||||
} else evdwl = 0.0;
|
||||
|
||||
if (EVFLAG) ev_tally_thr(this,i,j,nlocal, /* newton_pair = */ 1,
|
||||
evdwl,0.0,forcelj,delx,dely,delz,thr);
|
||||
}
|
||||
if (EVFLAG) ev_tally_thr(this,i,j,nlocal, /* newton_pair = */ 1,
|
||||
evdwl,0.0,forcelj,delx,dely,delz,thr);
|
||||
}
|
||||
|
||||
// adjust rsq and delxyz for off-site O charge(s)
|
||||
// adjust rsq and delxyz for off-site O charge(s),
|
||||
// but only if they are within reach
|
||||
|
||||
if (itype == typeO || jtype == typeO) {
|
||||
if (rsq < cut_coulsqplus) {
|
||||
|
||||
if (itype == typeO || jtype == typeO) {
|
||||
x2 = mpos[j];
|
||||
jH1 = h1idx[j];
|
||||
jH2 = h2idx[j];
|
||||
|
|
@ -263,11 +278,11 @@ void PairLJCutCoulPPPMTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
|
|||
rsq = delx*delx + dely*dely + delz*delz;
|
||||
}
|
||||
|
||||
// test current rsq against cutoff and compute Coulombic force
|
||||
// Coulombic interaction based on modified rsq
|
||||
|
||||
if (rsq < cut_coulsq) {
|
||||
r2inv = 1 / rsq;
|
||||
if (!ncoultablebits || rsq <= tabinnersq) {
|
||||
if (CTABLE || rsq <= tabinnersq) {
|
||||
r = sqrt(rsq);
|
||||
grij = g_ewald * r;
|
||||
expm2 = exp(-grij*grij);
|
||||
|
|
@ -322,40 +337,40 @@ void PairLJCutCoulPPPMTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
|
|||
|
||||
} else {
|
||||
|
||||
fdx = delx*cforce;
|
||||
fdy = dely*cforce;
|
||||
fdz = delz*cforce;
|
||||
fdx = delx*cforce;
|
||||
fdy = dely*cforce;
|
||||
fdz = delz*cforce;
|
||||
|
||||
delxOM = x[i][0] - x1[0];
|
||||
delyOM = x[i][1] - x1[1];
|
||||
delzOM = x[i][2] - x1[2];
|
||||
delxOM = x[i][0] - x1[0];
|
||||
delyOM = x[i][1] - x1[1];
|
||||
delzOM = x[i][2] - x1[2];
|
||||
|
||||
ddotf = (delxOM * fdx + delyOM * fdy + delzOM * fdz) /
|
||||
ddotf = (delxOM * fdx + delyOM * fdy + delzOM * fdz) /
|
||||
(qdist*qdist);
|
||||
|
||||
f1x = alpha * (fdx - ddotf * delxOM);
|
||||
f1y = alpha * (fdy - ddotf * delyOM);
|
||||
f1z = alpha * (fdz - ddotf * delzOM);
|
||||
|
||||
fOx = fdx - f1x;
|
||||
fOy = fdy - f1y;
|
||||
fOz = fdz - f1z;
|
||||
fOx = fdx - f1x;
|
||||
fOy = fdy - f1y;
|
||||
fOz = fdz - f1z;
|
||||
|
||||
fHx = 0.5 * f1x;
|
||||
fHy = 0.5 * f1y;
|
||||
fHz = 0.5 * f1z;
|
||||
fHx = 0.5 * f1x;
|
||||
fHy = 0.5 * f1y;
|
||||
fHz = 0.5 * f1z;
|
||||
|
||||
fxtmp += fOx;
|
||||
fytmp += fOy;
|
||||
fztmp += fOz;
|
||||
fxtmp += fOx;
|
||||
fytmp += fOy;
|
||||
fztmp += fOz;
|
||||
|
||||
f[iH1][0] += fHx;
|
||||
f[iH1][1] += fHy;
|
||||
f[iH1][2] += fHz;
|
||||
f[iH1][0] += fHx;
|
||||
f[iH1][1] += fHy;
|
||||
f[iH1][2] += fHz;
|
||||
|
||||
f[iH2][0] += fHx;
|
||||
f[iH2][1] += fHy;
|
||||
f[iH2][2] += fHz;
|
||||
f[iH2][0] += fHx;
|
||||
f[iH2][1] += fHy;
|
||||
f[iH2][2] += fHz;
|
||||
|
||||
if (VFLAG) {
|
||||
domain->closest_image(x[i],x[iH1],xH1);
|
||||
|
|
@ -399,32 +414,32 @@ void PairLJCutCoulPPPMTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
|
|||
delyOM = x[j][1] - x2[1];
|
||||
delzOM = x[j][2] - x2[2];
|
||||
|
||||
ddotf = (delxOM * fdx + delyOM * fdy + delzOM * fdz) /
|
||||
ddotf = (delxOM * fdx + delyOM * fdy + delzOM * fdz) /
|
||||
(qdist*qdist);
|
||||
|
||||
f1x = alpha * (fdx - ddotf * delxOM);
|
||||
f1y = alpha * (fdy - ddotf * delyOM);
|
||||
f1z = alpha * (fdz - ddotf * delzOM);
|
||||
|
||||
fOx = fdx - f1x;
|
||||
fOy = fdy - f1y;
|
||||
fOz = fdz - f1z;
|
||||
fOx = fdx - f1x;
|
||||
fOy = fdy - f1y;
|
||||
fOz = fdz - f1z;
|
||||
|
||||
fHx = 0.5 * f1x;
|
||||
fHy = 0.5 * f1y;
|
||||
fHz = 0.5 * f1z;
|
||||
fHx = 0.5 * f1x;
|
||||
fHy = 0.5 * f1y;
|
||||
fHz = 0.5 * f1z;
|
||||
|
||||
f[j][0] += fOx;
|
||||
f[j][1] += fOy;
|
||||
f[j][2] += fOz;
|
||||
|
||||
f[jH1][0] += fHx;
|
||||
f[jH1][1] += fHy;
|
||||
f[jH1][2] += fHz;
|
||||
f[jH1][0] += fHx;
|
||||
f[jH1][1] += fHy;
|
||||
f[jH1][2] += fHz;
|
||||
|
||||
f[jH2][0] += fHx;
|
||||
f[jH2][1] += fHy;
|
||||
f[jH2][2] += fHz;
|
||||
f[jH2][0] += fHx;
|
||||
f[jH2][1] += fHy;
|
||||
f[jH2][2] += fHz;
|
||||
|
||||
if (VFLAG) {
|
||||
domain->closest_image(x[j],x[jH1],xH1);
|
||||
|
|
@ -444,7 +459,7 @@ void PairLJCutCoulPPPMTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
|
|||
}
|
||||
|
||||
if (EFLAG) {
|
||||
if (!ncoultablebits || rsq <= tabinnersq)
|
||||
if (CTABLE || rsq <= tabinnersq)
|
||||
ecoul = prefactor*erfc;
|
||||
else {
|
||||
table = etable[itable] + fraction*detable[itable];
|
||||
|
|
|
|||
|
|
@ -48,10 +48,10 @@ class PairLJCutCoulPPPMTIP4POMP : public PairLJCutCoulLongTIP4P, public ThrOMP {
|
|||
void find_M_permissive(int, int &, int &, double *);
|
||||
|
||||
private:
|
||||
template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
|
||||
template <const int, const int, const int, const int>
|
||||
void eval(int ifrom, int ito, ThrData * const thr);
|
||||
|
||||
class PPPMProxy *kspace;
|
||||
class PPPMTIP4PProxy *kspace;
|
||||
int nproxy;
|
||||
};
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue