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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7873 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2012-03-01 16:48:08 +00:00
parent c6dae6c514
commit 3fb19bcea6
8 changed files with 465 additions and 440 deletions
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376
src/KSPACE/pair_lj_cut_coul_long_tip4p.cpp
View File

@ -90,6 +90,7 @@ void PairLJCutCoulLongTIP4P::compute(int eflag, int vflag)
double *special_lj = force->special_lj; double *special_lj = force->special_lj;
int newton_pair = force->newton_pair; int newton_pair = force->newton_pair;
double qqrd2e = force->qqrd2e; double qqrd2e = force->qqrd2e;
double cut_coulsqplus = (cut_coul+2.0*qdist) * (cut_coul+2.0*qdist);
inum = list->inum; inum = list->inum;
ilist = list->ilist; ilist = list->ilist;
@ -124,7 +125,7 @@ void PairLJCutCoulLongTIP4P::compute(int eflag, int vflag)
rsq = delx*delx + dely*dely + delz*delz; rsq = delx*delx + dely*dely + delz*delz;
jtype = type[j]; jtype = type[j];
// LJ interation based on true rsq // LJ interaction based on true rsq
if (rsq < cut_ljsq[itype][jtype]) { if (rsq < cut_ljsq[itype][jtype]) {
r2inv = 1.0/rsq; r2inv = 1.0/rsq;
@ -150,209 +151,213 @@ void PairLJCutCoulLongTIP4P::compute(int eflag, int vflag)
} }
// adjust rsq and delxyz for off-site O charge(s) if necessary // adjust rsq and delxyz for off-site O charge(s) if necessary
// but only if they are within reach
if (itype == typeO || jtype == typeO) { if (rsq < cut_coulsqplus) {
if (jtype == typeO) {
find_M(j,jH1,jH2,xjM);
x2 = xjM;
} else x2 = x[j];
delx = x1[0] - x2[0];
dely = x1[1] - x2[1];
delz = x1[2] - x2[2];
rsq = delx*delx + dely*dely + delz*delz;
}
// Coulombic interaction based on modified rsq if (itype == typeO || jtype == typeO) {
if (jtype == typeO) {
if (rsq < cut_coulsq) { find_M(j,jH1,jH2,xjM);
r2inv = 1 / rsq; x2 = xjM;
if (!ncoultablebits || rsq <= tabinnersq) { } else x2 = x[j];
r = sqrt(rsq); delx = x1[0] - x2[0];
grij = g_ewald * r; dely = x1[1] - x2[1];
expm2 = exp(-grij*grij); delz = x1[2] - x2[2];
t = 1.0 / (1.0 + EWALD_P*grij); rsq = delx*delx + dely*dely + delz*delz;
erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
prefactor = qqrd2e * qtmp*q[j]/r;
forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
if (factor_coul < 1.0) {
forcecoul -= (1.0-factor_coul)*prefactor;
}
} else {
union_int_float_t rsq_lookup;
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) {
table = ctable[itable] + fraction*dctable[itable];
prefactor = qtmp*q[j] * table;
forcecoul -= (1.0-factor_coul)*prefactor;
}
} }
cforce = forcecoul * r2inv;
// if i,j are not O atoms, force is applied directly // Coulombic interaction based on modified rsq
// if i or j are O atoms, force is on fictitious atom & partitioned
// force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999) if (rsq < cut_coulsq) {
// f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f r2inv = 1 / rsq;
// preserves total force and torque on water molecule if (!ncoultablebits || rsq <= tabinnersq) {
// virial = sum(r x F) where each water's atoms are near xi and xj r = sqrt(rsq);
// vlist stores 2,4,6 atoms whose forces contribute to virial grij = g_ewald * r;
expm2 = exp(-grij*grij);
n = 0; t = 1.0 / (1.0 + EWALD_P*grij);
erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
if (itype != typeO) { prefactor = qqrd2e * qtmp*q[j]/r;
f[i][0] += delx * cforce; forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
f[i][1] += dely * cforce; if (factor_coul < 1.0) {
f[i][2] += delz * cforce; forcecoul -= (1.0-factor_coul)*prefactor;
}
if (vflag) { } else {
v[0] = x[i][0] * delx * cforce; union_int_float_t rsq_lookup;
v[1] = x[i][1] * dely * cforce; rsq_lookup.f = rsq;
v[2] = x[i][2] * delz * cforce; itable = rsq_lookup.i & ncoulmask;
v[3] = x[i][0] * dely * cforce; itable >>= ncoulshiftbits;
v[4] = x[i][0] * delz * cforce; fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
v[5] = x[i][1] * delz * cforce; table = ftable[itable] + fraction*dftable[itable];
vlist[n++] = i; forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) {
table = ctable[itable] + fraction*dctable[itable];
prefactor = qtmp*q[j] * table;
forcecoul -= (1.0-factor_coul)*prefactor;
}
} }
} else { cforce = forcecoul * r2inv;
fd[0] = delx*cforce; // if i,j are not O atoms, force is applied directly
fd[1] = dely*cforce; // if i or j are O atoms, force is on fictitious atom & partitioned
fd[2] = delz*cforce; // force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
// f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
// preserves total force and torque on water molecule
// virial = sum(r x F) where each water's atoms are near xi and xj
// vlist stores 2,4,6 atoms whose forces contribute to virial
n = 0;
if (itype != typeO) {
f[i][0] += delx * cforce;
f[i][1] += dely * cforce;
f[i][2] += delz * cforce;
if (vflag) {
v[0] = x[i][0] * delx * cforce;
v[1] = x[i][1] * dely * cforce;
v[2] = x[i][2] * delz * cforce;
v[3] = x[i][0] * dely * cforce;
v[4] = x[i][0] * delz * cforce;
v[5] = x[i][1] * delz * cforce;
vlist[n++] = i;
}
} else {
delxOM = x[i][0] - x1[0]; fd[0] = delx*cforce;
delyOM = x[i][1] - x1[1]; fd[1] = dely*cforce;
delzOM = x[i][2] - x1[2]; fd[2] = delz*cforce;
ddotf = (delxOM * fd[0] + delyOM * fd[1] + delzOM * fd[2]) / delxOM = x[i][0] - x1[0];
(qdist*qdist); delyOM = x[i][1] - x1[1];
delzOM = x[i][2] - x1[2];
ddotf = (delxOM * fd[0] + delyOM * fd[1] + delzOM * fd[2]) /
(qdist*qdist);
f1[0] = ddotf * delxOM; f1[0] = ddotf * delxOM;
f1[1] = ddotf * delyOM; f1[1] = ddotf * delyOM;
f1[2] = ddotf * delzOM; f1[2] = ddotf * delzOM;
fO[0] = fd[0] - alpha * (fd[0] - f1[0]); fO[0] = fd[0] - alpha * (fd[0] - f1[0]);
fO[1] = fd[1] - alpha * (fd[1] - f1[1]); fO[1] = fd[1] - alpha * (fd[1] - f1[1]);
fO[2] = fd[2] - alpha * (fd[2] - f1[2]); fO[2] = fd[2] - alpha * (fd[2] - f1[2]);
fH[0] = 0.5 * alpha * (fd[0] - f1[0]); fH[0] = 0.5 * alpha * (fd[0] - f1[0]);
fH[1] = 0.5 * alpha * (fd[1] - f1[1]); fH[1] = 0.5 * alpha * (fd[1] - f1[1]);
fH[2] = 0.5 * alpha * (fd[2] - f1[2]); fH[2] = 0.5 * alpha * (fd[2] - f1[2]);
f[i][0] += fO[0]; f[i][0] += fO[0];
f[i][1] += fO[1]; f[i][1] += fO[1];
f[i][2] += fO[2]; f[i][2] += fO[2];
f[iH1][0] += fH[0]; f[iH1][0] += fH[0];
f[iH1][1] += fH[1]; f[iH1][1] += fH[1];
f[iH1][2] += fH[2]; f[iH1][2] += fH[2];
f[iH2][0] += fH[0]; f[iH2][0] += fH[0];
f[iH2][1] += fH[1]; f[iH2][1] += fH[1];
f[iH2][2] += fH[2]; f[iH2][2] += fH[2];
if (vflag) { if (vflag) {
domain->closest_image(x[i],x[iH1],xH1); domain->closest_image(x[i],x[iH1],xH1);
domain->closest_image(x[i],x[iH2],xH2); domain->closest_image(x[i],x[iH2],xH2);
v[0] = x[i][0]*fO[0] + xH1[0]*fH[0] + xH2[0]*fH[0]; v[0] = x[i][0]*fO[0] + xH1[0]*fH[0] + xH2[0]*fH[0];
v[1] = x[i][1]*fO[1] + xH1[1]*fH[1] + xH2[1]*fH[1]; v[1] = x[i][1]*fO[1] + xH1[1]*fH[1] + xH2[1]*fH[1];
v[2] = x[i][2]*fO[2] + xH1[2]*fH[2] + xH2[2]*fH[2]; v[2] = x[i][2]*fO[2] + xH1[2]*fH[2] + xH2[2]*fH[2];
v[3] = x[i][0]*fO[1] + xH1[0]*fH[1] + xH2[0]*fH[1]; v[3] = x[i][0]*fO[1] + xH1[0]*fH[1] + xH2[0]*fH[1];
v[4] = x[i][0]*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2]; v[4] = x[i][0]*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2];
v[5] = x[i][1]*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2]; v[5] = x[i][1]*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2];
vlist[n++] = i; vlist[n++] = i;
vlist[n++] = iH1; vlist[n++] = iH1;
vlist[n++] = iH2; vlist[n++] = iH2;
}
} }
if (jtype != typeO) {
f[j][0] -= delx * cforce;
f[j][1] -= dely * cforce;
f[j][2] -= delz * cforce;
if (vflag) {
v[0] -= x[j][0] * delx * cforce;
v[1] -= x[j][1] * dely * cforce;
v[2] -= x[j][2] * delz * cforce;
v[3] -= x[j][0] * dely * cforce;
v[4] -= x[j][0] * delz * cforce;
v[5] -= x[j][1] * delz * cforce;
vlist[n++] = j;
}
} else {
fd[0] = -delx*cforce;
fd[1] = -dely*cforce;
fd[2] = -delz*cforce;
delxOM = x[j][0] - x2[0];
delyOM = x[j][1] - x2[1];
delzOM = x[j][2] - x2[2];
ddotf = (delxOM * fd[0] + delyOM * fd[1] + delzOM * fd[2]) /
(qdist*qdist);
f1[0] = ddotf * delxOM;
f1[1] = ddotf * delyOM;
f1[2] = ddotf * delzOM;
fO[0] = fd[0] - alpha * (fd[0] - f1[0]);
fO[1] = fd[1] - alpha * (fd[1] - f1[1]);
fO[2] = fd[2] - alpha * (fd[2] - f1[2]);
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);
} }
if (jtype != typeO) {
f[j][0] -= delx * cforce;
f[j][1] -= dely * cforce;
f[j][2] -= delz * cforce;
if (vflag) {
v[0] -= x[j][0] * delx * cforce;
v[1] -= x[j][1] * dely * cforce;
v[2] -= x[j][2] * delz * cforce;
v[3] -= x[j][0] * dely * cforce;
v[4] -= x[j][0] * delz * cforce;
v[5] -= x[j][1] * delz * cforce;
vlist[n++] = j;
}
} else {
fd[0] = -delx*cforce;
fd[1] = -dely*cforce;
fd[2] = -delz*cforce;
delxOM = x[j][0] - x2[0];
delyOM = x[j][1] - x2[1];
delzOM = x[j][2] - x2[2];
ddotf = (delxOM * fd[0] + delyOM * fd[1] + delzOM * fd[2]) /
(qdist*qdist);
f1[0] = ddotf * delxOM;
f1[1] = ddotf * delyOM;
f1[2] = ddotf * delzOM;
fO[0] = fd[0] - alpha * (fd[0] - f1[0]);
fO[1] = fd[1] - alpha * (fd[1] - f1[1]);
fO[2] = fd[2] - alpha * (fd[2] - f1[2]);
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, error->all(FLERR,
"Pair style lj/cut/coul/long/tip4p requires atom attribute q"); "Pair style lj/cut/coul/long/tip4p requires atom attribute q");
if ( (strcmp(force->kspace_style,"pppm/tip4p") != 0) && if ( (strcmp(force->kspace_style,"pppm/tip4p") != 0) &&
(strcmp(force->kspace_style,"pppm/tip4p/omp") != 0) &&
(strcmp(force->kspace_style,"pppm/tip4p/proxy") != 0) ) (strcmp(force->kspace_style,"pppm/tip4p/proxy") != 0) )
error->all(FLERR,"Pair style is incompatible with KSpace style"); error->all(FLERR,"Pair style is incompatible with KSpace style");
if (force->bond == NULL) if (force->bond == NULL)

7
src/Makefile
View File

@ -20,6 +20,8 @@ PACKAGE = asphere class2 colloid dipole fld gpu granular kim \
PACKUSER = user-misc user-atc user-awpmd user-cg-cmm \ PACKUSER = user-misc user-atc user-awpmd user-cg-cmm \
user-cuda user-eff user-ewaldn user-omp user-reaxc user-sph 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) PACKALL = $(PACKAGE) $(PACKUSER)
PACKAGEUC = $(shell echo $(PACKAGE) | tr a-z A-Z) PACKAGEUC = $(shell echo $(PACKAGE) | tr a-z A-Z)
@ -48,6 +50,7 @@ help:
@echo 'make no-standard remove all standard packages' @echo 'make no-standard remove all standard packages'
@echo 'make yes-user install all user packages' @echo 'make yes-user install all user packages'
@echo 'make no-user remove all user packages' @echo 'make no-user remove all user packages'
@echo 'make no-lib remove all packages with external libs'
@echo '' @echo ''
@echo 'make package-update replace src files with package files' @echo 'make package-update replace src files with package files'
@echo 'make package-overwrite replace package files with src 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 no-standard remove all standard packages'
@echo 'make yes-user install all user packages' @echo 'make yes-user install all user packages'
@echo 'make no-user remove all user packages' @echo 'make no-user remove all user packages'
@echo 'make no-lib remove all packages with external libs'
@echo '' @echo ''
@echo 'make package-update replace src files with package files' @echo 'make package-update replace src files with package files'
@echo 'make package-overwrite replace package files with src files' @echo 'make package-overwrite replace package files with src files'
@ -155,6 +159,9 @@ yes-user:
no-user: no-user:
@for p in $(PACKUSER); do $(MAKE) no-$$p; done @for p in $(PACKUSER); do $(MAKE) no-$$p; done
no-lib:
@for p in $(PACKLIB); do $(MAKE) no-$$p; done
yes-%: yes-%:
@if [ ! -e Makefile.package ]; \ @if [ ! -e Makefile.package ]; \
then cp Makefile.package.empty Makefile.package; fi then cp Makefile.package.empty Makefile.package; fi

200
src/OPT/pair_lj_cut_coul_long_tip4p_opt.cpp
View File

@ -77,8 +77,8 @@ void PairLJCutCoulLongTIP4POpt::compute(int eflag, int vflag)
} }
// cache corrected M positions in mpos[] // cache corrected M positions in mpos[]
double **x = atom->x; const double * const * const x = atom->x;
int *type = atom->type; const int * const type = atom->type;
for (int i = 0; i < nlocal; i++) { for (int i = 0; i < nlocal; i++) {
if (type[i] == typeO) { if (type[i] == typeO) {
find_M(i,h1idx[i],h2idx[i],mpos[i]); find_M(i,h1idx[i],h2idx[i],mpos[i]);
@ -101,56 +101,30 @@ void PairLJCutCoulLongTIP4POpt::compute(int eflag, int vflag)
if (!ncoultablebits) { if (!ncoultablebits) {
if (evflag) { if (evflag) {
if (eflag) { if (eflag) {
if (vflag) { if (vflag) return eval<1,1,1,1>();
if (force->newton_pair) return eval<1,1,1,1,0>(); else return eval<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>();
}
} else { } else {
if (vflag) { if (vflag) return eval<1,1,0,1>();
if (force->newton_pair) return eval<1,0,1,1,0>(); else return eval<1,1,0,0>();
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>();
}
} }
} else { } else return eval<1,0,0,0>();
if (force->newton_pair) return eval<0,0,0,1,0>();
else return eval<0,0,0,0,0>();
}
} else { } else {
if (evflag) { if (evflag) {
if (eflag) { if (eflag) {
if (vflag) { if (vflag) return eval<0,1,1,1>();
if (force->newton_pair) return eval<1,1,1,1,1>(); else return eval<0,1,1,0>();
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>();
}
} else { } else {
if (vflag) { if (vflag) return eval<0,1,0,1>();
if (force->newton_pair) return eval<1,0,1,1,1>(); else return eval<0,1,0,0>();
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>();
}
} }
} else { } else return eval<0,0,0,0>();
if (force->newton_pair) return eval<0,0,0,1,1>();
else return eval<0,0,0,0,1>();
}
} }
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
template < const int EVFLAG, const int EFLAG, const int VFLAG, template < const int CTABLE, const int EVFLAG,
const int NEWTON_PAIR, const int CTABLE > const int EFLAG, const int VFLAG>
void PairLJCutCoulLongTIP4POpt::eval() void PairLJCutCoulLongTIP4POpt::eval()
{ {
int i,j,ii,jj,inum,jnum,itype,jtype,itable; int i,j,ii,jj,inum,jnum,itype,jtype,itable;
@ -158,27 +132,27 @@ void PairLJCutCoulLongTIP4POpt::eval()
int iH1,iH2,jH1,jH2; int iH1,iH2,jH1,jH2;
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul; double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul;
double fraction,table; double fraction,table;
double delxOM, delyOM, delzOM; double delxOM,delyOM,delzOM;
double r,r2inv,r6inv,forcecoul,forcelj,cforce; double r,rsq,r2inv,r6inv,forcecoul,forcelj,cforce;
double factor_coul,factor_lj; double factor_coul,factor_lj;
double grij,expm2,prefactor,t,erfc,ddotf; double grij,expm2,prefactor,t,erfc,ddotf;
double v[6],xH1[3],xH2[3]; double v[6],xH1[3],xH2[3];
double fdx,fdy,fdz,f1x,f1y,f1z,fOx,fOy,fOz,fHx,fHy,fHz; double fdx,fdy,fdz,f1x,f1y,f1z,fOx,fOy,fOz,fHx,fHy,fHz;
double *x1,*x2; double *x1,*x2;
int *ilist,*jlist,*numneigh,**firstneigh; int *ilist,*jlist,*numneigh,**firstneigh;
double rsq;
evdwl = ecoul = 0.0; evdwl = ecoul = 0.0;
double **f = atom->f; const double * const * const x = atom->x;
double **x = atom->x; double * const * const f = atom->f;
double *q = atom->q; const double * const q = atom->q;
int *type = atom->type; const int * const type = atom->type;
int nlocal = atom->nlocal; const int nlocal = atom->nlocal;
double *special_coul = force->special_coul; const double * const special_coul = force->special_coul;
double *special_lj = force->special_lj; const double * const special_lj = force->special_lj;
int newton_pair = force->newton_pair; const double qqrd2e = force->qqrd2e;
double qqrd2e = force->qqrd2e; const double cut_coulsqplus = (cut_coul+2.0*qdist) * (cut_coul+2.0*qdist);
double fxtmp,fytmp,fztmp; double fxtmp,fytmp,fztmp;
inum = list->inum; inum = list->inum;
@ -214,34 +188,36 @@ void PairLJCutCoulLongTIP4POpt::eval()
delz = ztmp - x[j][2]; delz = ztmp - x[j][2];
rsq = delx*delx + dely*dely + delz*delz; rsq = delx*delx + dely*dely + delz*delz;
jtype = type[j]; jtype = type[j];
if (rsq < cutsq[itype][jtype]) {
// LJ interaction based on true rsq
if (rsq < cut_ljsq[itype][jtype]) {
r2inv = 1.0/rsq; 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]) { fxtmp += delx*forcelj;
r6inv = r2inv*r2inv*r2inv; fytmp += dely*forcelj;
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); fztmp += delz*forcelj;
forcelj *= factor_lj * r2inv; f[j][0] -= delx*forcelj;
f[j][1] -= dely*forcelj;
f[j][2] -= delz*forcelj;
fxtmp += delx*forcelj; if (EFLAG) {
fytmp += dely*forcelj; evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) -
fztmp += delz*forcelj; offset[itype][jtype];
f[j][0] -= delx*forcelj; evdwl *= factor_lj;
f[j][1] -= dely*forcelj; } else evdwl = 0.0;
f[j][2] -= delz*forcelj;
if (EFLAG) { if (EVFLAG) ev_tally(i,j,nlocal,/* newton_pair = */ 1,
evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) - evdwl,0.0,forcelj,delx,dely,delz);
offset[itype][jtype]; }
evdwl *= factor_lj;
} else evdwl = 0.0;
if (EVFLAG) ev_tally(i,j,nlocal,newton_pair, // adjust rsq and delxyz for off-site O charge(s),
evdwl,0.0,forcelj,delx,dely,delz); // 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) { if (itype == typeO || jtype == typeO) {
x2 = mpos[j]; x2 = mpos[j];
@ -254,12 +230,12 @@ void PairLJCutCoulLongTIP4POpt::eval()
delz = x1[2] - x2[2]; delz = x1[2] - x2[2];
rsq = delx*delx + dely*dely + delz*delz; 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) { if (rsq < cut_coulsq) {
r2inv = 1 / rsq; r2inv = 1 / rsq;
if (!CTABLE || rsq <= tabinnersq) { if (CTABLE || rsq <= tabinnersq) {
r = sqrt(rsq); r = sqrt(rsq);
grij = g_ewald * r; grij = g_ewald * r;
expm2 = exp(-grij*grij); expm2 = exp(-grij*grij);
@ -314,40 +290,40 @@ void PairLJCutCoulLongTIP4POpt::eval()
} else { } else {
fdx = delx*cforce; fdx = delx*cforce;
fdy = dely*cforce; fdy = dely*cforce;
fdz = delz*cforce; fdz = delz*cforce;
delxOM = x[i][0] - x1[0]; delxOM = x[i][0] - x1[0];
delyOM = x[i][1] - x1[1]; delyOM = x[i][1] - x1[1];
delzOM = x[i][2] - x1[2]; delzOM = x[i][2] - x1[2];
ddotf = (delxOM * fdx + delyOM * fdy + delzOM * fdz) / ddotf = (delxOM * fdx + delyOM * fdy + delzOM * fdz) /
(qdist*qdist); (qdist*qdist);
f1x = alpha * (fdx - ddotf * delxOM); f1x = alpha * (fdx - ddotf * delxOM);
f1y = alpha * (fdy - ddotf * delyOM); f1y = alpha * (fdy - ddotf * delyOM);
f1z = alpha * (fdz - ddotf * delzOM); f1z = alpha * (fdz - ddotf * delzOM);
fOx = fdx - f1x; fOx = fdx - f1x;
fOy = fdy - f1y; fOy = fdy - f1y;
fOz = fdz - f1z; fOz = fdz - f1z;
fHx = 0.5 * f1x; fHx = 0.5 * f1x;
fHy = 0.5 * f1y; fHy = 0.5 * f1y;
fHz = 0.5 * f1z; fHz = 0.5 * f1z;
fxtmp += fOx; fxtmp += fOx;
fytmp += fOy; fytmp += fOy;
fztmp += fOz; fztmp += fOz;
f[iH1][0] += fHx; f[iH1][0] += fHx;
f[iH1][1] += fHy; f[iH1][1] += fHy;
f[iH1][2] += fHz; f[iH1][2] += fHz;
f[iH2][0] += fHx; f[iH2][0] += fHx;
f[iH2][1] += fHy; f[iH2][1] += fHy;
f[iH2][2] += fHz; f[iH2][2] += fHz;
if (VFLAG) { if (VFLAG) {
domain->closest_image(x[i],x[iH1],xH1); domain->closest_image(x[i],x[iH1],xH1);
@ -391,32 +367,32 @@ void PairLJCutCoulLongTIP4POpt::eval()
delyOM = x[j][1] - x2[1]; delyOM = x[j][1] - x2[1];
delzOM = x[j][2] - x2[2]; delzOM = x[j][2] - x2[2];
ddotf = (delxOM * fdx + delyOM * fdy + delzOM * fdz) / ddotf = (delxOM * fdx + delyOM * fdy + delzOM * fdz) /
(qdist*qdist); (qdist*qdist);
f1x = alpha * (fdx - ddotf * delxOM); f1x = alpha * (fdx - ddotf * delxOM);
f1y = alpha * (fdy - ddotf * delyOM); f1y = alpha * (fdy - ddotf * delyOM);
f1z = alpha * (fdz - ddotf * delzOM); f1z = alpha * (fdz - ddotf * delzOM);
fOx = fdx - f1x; fOx = fdx - f1x;
fOy = fdy - f1y; fOy = fdy - f1y;
fOz = fdz - f1z; fOz = fdz - f1z;
fHx = 0.5 * f1x; fHx = 0.5 * f1x;
fHy = 0.5 * f1y; fHy = 0.5 * f1y;
fHz = 0.5 * f1z; fHz = 0.5 * f1z;
f[j][0] += fOx; f[j][0] += fOx;
f[j][1] += fOy; f[j][1] += fOy;
f[j][2] += fOz; f[j][2] += fOz;
f[jH1][0] += fHx; f[jH1][0] += fHx;
f[jH1][1] += fHy; f[jH1][1] += fHy;
f[jH1][2] += fHz; f[jH1][2] += fHz;
f[jH2][0] += fHx; f[jH2][0] += fHx;
f[jH2][1] += fHy; f[jH2][1] += fHy;
f[jH2][2] += fHz; f[jH2][2] += fHz;
if (VFLAG) { if (VFLAG) {
domain->closest_image(x[j],x[jH1],xH1); domain->closest_image(x[j],x[jH1],xH1);
@ -436,7 +412,7 @@ void PairLJCutCoulLongTIP4POpt::eval()
} }
if (EFLAG) { if (EFLAG) {
if (!CTABLE || rsq <= tabinnersq) if (CTABLE || rsq <= tabinnersq)
ecoul = prefactor*erfc; ecoul = prefactor*erfc;
else { else {
table = etable[itable] + fraction*detable[itable]; table = etable[itable] + fraction*detable[itable];

2
src/OPT/pair_lj_cut_coul_long_tip4p_opt.h
View File

@ -39,7 +39,7 @@ class PairLJCutCoulLongTIP4POpt : public PairLJCutCoulLongTIP4P {
double **mpos; // coordinates corrected for m-shift. double **mpos; // coordinates corrected for m-shift.
void find_M_permissive(int, int &, int &, double *); 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(); void eval();
}; };

155
src/USER-OMP/pair_lj_cut_coul_long_tip4p_omp.cpp
View File

@ -42,6 +42,11 @@ PairLJCutCoulLongTIP4POMP::PairLJCutCoulLongTIP4POMP(LAMMPS *lmp) :
suffix_flag |= Suffix::OMP; suffix_flag |= Suffix::OMP;
respa_enable = 0; 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 // for caching m-shift corrected positions
maxmpos = 0; maxmpos = 0;
h1idx = h2idx = NULL; h1idx = h2idx = NULL;
@ -111,17 +116,28 @@ void PairLJCutCoulLongTIP4POMP::compute(int eflag, int vflag)
ThrData *thr = fix->get_thr(tid); ThrData *thr = fix->get_thr(tid);
ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr); ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr);
if (!ncoultablebits) {
if (evflag) { if (evflag) {
if (eflag) { if (eflag) {
if (vflag) eval<1,1,1>(ifrom, ito, thr); if (vflag) eval<1,1,1,1>(ifrom, ito, thr);
else eval<1,1,0>(ifrom, ito, thr); else eval<1,1,1,0>(ifrom, ito, thr);
} else { } else {
if (vflag) eval<1,0,1>(ifrom, ito, thr); if (vflag) eval<1,1,0,1>(ifrom, ito, thr);
else eval<1,0,0>(ifrom, ito, thr); else eval<1,1,0,0>(ifrom, ito, thr);
} }
} else { } else eval<1,0,0,0>(ifrom, ito, thr);
eval<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); reduce_thr(this, eflag, vflag, thr);
} // end of omp parallel region } // 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) void PairLJCutCoulLongTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
{ {
int i,j,ii,jj,jnum,itype,jtype,itable; 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_coul = force->special_coul;
const double * const special_lj = force->special_lj; const double * const special_lj = force->special_lj;
const double qqrd2e = force->qqrd2e; const double qqrd2e = force->qqrd2e;
const double cut_coulsqplus = (cut_coul+2.0*qdist) * (cut_coul+2.0*qdist);
double fxtmp,fytmp,fztmp; double fxtmp,fytmp,fztmp;
ilist = list->ilist; ilist = list->ilist;
@ -193,34 +211,37 @@ void PairLJCutCoulLongTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
rsq = delx*delx + dely*dely + delz*delz; rsq = delx*delx + dely*dely + delz*delz;
jtype = type[j]; jtype = type[j];
if (rsq < cutsq[itype][jtype]) { // LJ interaction based on true rsq
if (rsq < cut_ljsq[itype][jtype]) {
r2inv = 1.0/rsq; r2inv = 1.0/rsq;
if (rsq < cut_ljsq[itype][jtype]) { r6inv = r2inv*r2inv*r2inv;
r6inv = r2inv*r2inv*r2inv; forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); forcelj *= factor_lj * r2inv;
forcelj *= factor_lj * r2inv;
fxtmp += delx*forcelj; fxtmp += delx*forcelj;
fytmp += dely*forcelj; fytmp += dely*forcelj;
fztmp += delz*forcelj; fztmp += delz*forcelj;
f[j][0] -= delx*forcelj; f[j][0] -= delx*forcelj;
f[j][1] -= dely*forcelj; f[j][1] -= dely*forcelj;
f[j][2] -= delz*forcelj; f[j][2] -= delz*forcelj;
if (EFLAG) { if (EFLAG) {
evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) - evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) -
offset[itype][jtype]; offset[itype][jtype];
evdwl *= factor_lj; evdwl *= factor_lj;
} else evdwl = 0.0; } else evdwl = 0.0;
if (EVFLAG) ev_tally_thr(this,i,j,nlocal, /* newton_pair = */ 1, if (EVFLAG) ev_tally_thr(this,i,j,nlocal, /* newton_pair = */ 1,
evdwl,0.0,forcelj,delx,dely,delz,thr); 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]; x2 = mpos[j];
jH1 = h1idx[j]; jH1 = h1idx[j];
jH2 = h2idx[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; 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) { if (rsq < cut_coulsq) {
r2inv = 1 / rsq; r2inv = 1 / rsq;
if (!ncoultablebits || rsq <= tabinnersq) { if (CTABLE || rsq <= tabinnersq) {
r = sqrt(rsq); r = sqrt(rsq);
grij = g_ewald * r; grij = g_ewald * r;
expm2 = exp(-grij*grij); expm2 = exp(-grij*grij);
@ -294,40 +315,40 @@ void PairLJCutCoulLongTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
} else { } else {
fdx = delx*cforce; fdx = delx*cforce;
fdy = dely*cforce; fdy = dely*cforce;
fdz = delz*cforce; fdz = delz*cforce;
delxOM = x[i][0] - x1[0]; delxOM = x[i][0] - x1[0];
delyOM = x[i][1] - x1[1]; delyOM = x[i][1] - x1[1];
delzOM = x[i][2] - x1[2]; delzOM = x[i][2] - x1[2];
ddotf = (delxOM * fdx + delyOM * fdy + delzOM * fdz) / ddotf = (delxOM * fdx + delyOM * fdy + delzOM * fdz) /
(qdist*qdist); (qdist*qdist);
f1x = alpha * (fdx - ddotf * delxOM); f1x = alpha * (fdx - ddotf * delxOM);
f1y = alpha * (fdy - ddotf * delyOM); f1y = alpha * (fdy - ddotf * delyOM);
f1z = alpha * (fdz - ddotf * delzOM); f1z = alpha * (fdz - ddotf * delzOM);
fOx = fdx - f1x; fOx = fdx - f1x;
fOy = fdy - f1y; fOy = fdy - f1y;
fOz = fdz - f1z; fOz = fdz - f1z;
fHx = 0.5 * f1x; fHx = 0.5 * f1x;
fHy = 0.5 * f1y; fHy = 0.5 * f1y;
fHz = 0.5 * f1z; fHz = 0.5 * f1z;
fxtmp += fOx; fxtmp += fOx;
fytmp += fOy; fytmp += fOy;
fztmp += fOz; fztmp += fOz;
f[iH1][0] += fHx; f[iH1][0] += fHx;
f[iH1][1] += fHy; f[iH1][1] += fHy;
f[iH1][2] += fHz; f[iH1][2] += fHz;
f[iH2][0] += fHx; f[iH2][0] += fHx;
f[iH2][1] += fHy; f[iH2][1] += fHy;
f[iH2][2] += fHz; f[iH2][2] += fHz;
if (VFLAG) { if (VFLAG) {
domain->closest_image(x[i],x[iH1],xH1); 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]; delyOM = x[j][1] - x2[1];
delzOM = x[j][2] - x2[2]; delzOM = x[j][2] - x2[2];
ddotf = (delxOM * fdx + delyOM * fdy + delzOM * fdz) / ddotf = (delxOM * fdx + delyOM * fdy + delzOM * fdz) /
(qdist*qdist); (qdist*qdist);
f1x = alpha * (fdx - ddotf * delxOM); f1x = alpha * (fdx - ddotf * delxOM);
f1y = alpha * (fdy - ddotf * delyOM); f1y = alpha * (fdy - ddotf * delyOM);
f1z = alpha * (fdz - ddotf * delzOM); f1z = alpha * (fdz - ddotf * delzOM);
fOx = fdx - f1x; fOx = fdx - f1x;
fOy = fdy - f1y; fOy = fdy - f1y;
fOz = fdz - f1z; fOz = fdz - f1z;
fHx = 0.5 * f1x; fHx = 0.5 * f1x;
fHy = 0.5 * f1y; fHy = 0.5 * f1y;
fHz = 0.5 * f1z; fHz = 0.5 * f1z;
f[j][0] += fOx; f[j][0] += fOx;
f[j][1] += fOy; f[j][1] += fOy;
f[j][2] += fOz; f[j][2] += fOz;
f[jH1][0] += fHx; f[jH1][0] += fHx;
f[jH1][1] += fHy; f[jH1][1] += fHy;
f[jH1][2] += fHz; f[jH1][2] += fHz;
f[jH2][0] += fHx; f[jH2][0] += fHx;
f[jH2][1] += fHy; f[jH2][1] += fHy;
f[jH2][2] += fHz; f[jH2][2] += fHz;
if (VFLAG) { if (VFLAG) {
domain->closest_image(x[j],x[jH1],xH1); 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 (EFLAG) {
if (!ncoultablebits || rsq <= tabinnersq) if (CTABLE || rsq <= tabinnersq)
ecoul = prefactor*erfc; ecoul = prefactor*erfc;
else { else {
table = etable[itable] + fraction*detable[itable]; table = etable[itable] + fraction*detable[itable];

2
src/USER-OMP/pair_lj_cut_coul_long_tip4p_omp.h
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@ -46,7 +46,7 @@ class PairLJCutCoulLongTIP4POMP : public PairLJCutCoulLongTIP4P, public ThrOMP {
void find_M_permissive(int, int &, int &, double *); void find_M_permissive(int, int &, int &, double *);
private: 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); void eval(int ifrom, int ito, ThrData * const thr);
}; };

159
src/USER-OMP/pair_lj_cut_coul_pppm_tip4p_omp.cpp
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@ -14,7 +14,7 @@
#include "math.h" #include "math.h"
#include "pair_lj_cut_coul_pppm_tip4p_omp.h" #include "pair_lj_cut_coul_pppm_tip4p_omp.h"
#include "pppm_proxy.h" #include "pppm_tip4p_proxy.h"
#include "atom.h" #include "atom.h"
#include "comm.h" #include "comm.h"
#include "domain.h" #include "domain.h"
@ -74,7 +74,7 @@ void PairLJCutCoulPPPMTIP4POMP::init_style()
if (strcmp(force->kspace_style,"pppm/tip4p/proxy") != 0) if (strcmp(force->kspace_style,"pppm/tip4p/proxy") != 0)
error->all(FLERR,"kspace style pppm/tip4p/proxy is required with this pair style"); 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(); PairLJCutCoulLongTIP4P::init_style();
} }
@ -137,19 +137,29 @@ void PairLJCutCoulPPPMTIP4POMP::compute(int eflag, int vflag)
if (tid < nproxy) { if (tid < nproxy) {
kspace->compute_proxy(eflag,vflag); kspace->compute_proxy(eflag,vflag);
} else { } else {
if (evflag) { if (!ncoultablebits) {
if (eflag) { if (evflag) {
if (vflag) eval<1,1,1>(ifrom, ito, thr); if (eflag) {
else eval<1,1,0>(ifrom, ito, thr); if (vflag) eval<1,1,1,1>(ifrom, ito, thr);
} else { else eval<1,1,1,0>(ifrom, ito, thr);
if (vflag) eval<1,0,1>(ifrom, ito, thr); } else {
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<1,0,0,0>(ifrom, ito, thr);
} else { } 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(); sync_threads();
reduce_thr(this, eflag, vflag, thr, nproxy); reduce_thr(this, eflag, vflag, thr, nproxy);
} // end of omp parallel region } // 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) void PairLJCutCoulPPPMTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
{ {
int i,j,ii,jj,jnum,itype,jtype,itable; 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_coul = force->special_coul;
const double * const special_lj = force->special_lj; const double * const special_lj = force->special_lj;
const double qqrd2e = force->qqrd2e; const double qqrd2e = force->qqrd2e;
const double cut_coulsqplus = (cut_coul+2.0*qdist) * (cut_coul+2.0*qdist);
double fxtmp,fytmp,fztmp; double fxtmp,fytmp,fztmp;
ilist = list->ilist; ilist = list->ilist;
@ -221,34 +233,37 @@ void PairLJCutCoulPPPMTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
rsq = delx*delx + dely*dely + delz*delz; rsq = delx*delx + dely*dely + delz*delz;
jtype = type[j]; jtype = type[j];
if (rsq < cutsq[itype][jtype]) { // LJ interaction based on true rsq
if (rsq < cut_ljsq[itype][jtype]) {
r2inv = 1.0/rsq; r2inv = 1.0/rsq;
if (rsq < cut_ljsq[itype][jtype]) { r6inv = r2inv*r2inv*r2inv;
r6inv = r2inv*r2inv*r2inv; forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); forcelj *= factor_lj * r2inv;
forcelj *= factor_lj * r2inv;
fxtmp += delx*forcelj; fxtmp += delx*forcelj;
fytmp += dely*forcelj; fytmp += dely*forcelj;
fztmp += delz*forcelj; fztmp += delz*forcelj;
f[j][0] -= delx*forcelj; f[j][0] -= delx*forcelj;
f[j][1] -= dely*forcelj; f[j][1] -= dely*forcelj;
f[j][2] -= delz*forcelj; f[j][2] -= delz*forcelj;
if (EFLAG) { if (EFLAG) {
evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) - evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) -
offset[itype][jtype]; offset[itype][jtype];
evdwl *= factor_lj; evdwl *= factor_lj;
} else evdwl = 0.0; } else evdwl = 0.0;
if (EVFLAG) ev_tally_thr(this,i,j,nlocal, /* newton_pair = */ 1, if (EVFLAG) ev_tally_thr(this,i,j,nlocal, /* newton_pair = */ 1,
evdwl,0.0,forcelj,delx,dely,delz,thr); 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]; x2 = mpos[j];
jH1 = h1idx[j]; jH1 = h1idx[j];
jH2 = h2idx[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; 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) { if (rsq < cut_coulsq) {
r2inv = 1 / rsq; r2inv = 1 / rsq;
if (!ncoultablebits || rsq <= tabinnersq) { if (CTABLE || rsq <= tabinnersq) {
r = sqrt(rsq); r = sqrt(rsq);
grij = g_ewald * r; grij = g_ewald * r;
expm2 = exp(-grij*grij); expm2 = exp(-grij*grij);
@ -322,40 +337,40 @@ void PairLJCutCoulPPPMTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
} else { } else {
fdx = delx*cforce; fdx = delx*cforce;
fdy = dely*cforce; fdy = dely*cforce;
fdz = delz*cforce; fdz = delz*cforce;
delxOM = x[i][0] - x1[0]; delxOM = x[i][0] - x1[0];
delyOM = x[i][1] - x1[1]; delyOM = x[i][1] - x1[1];
delzOM = x[i][2] - x1[2]; delzOM = x[i][2] - x1[2];
ddotf = (delxOM * fdx + delyOM * fdy + delzOM * fdz) / ddotf = (delxOM * fdx + delyOM * fdy + delzOM * fdz) /
(qdist*qdist); (qdist*qdist);
f1x = alpha * (fdx - ddotf * delxOM); f1x = alpha * (fdx - ddotf * delxOM);
f1y = alpha * (fdy - ddotf * delyOM); f1y = alpha * (fdy - ddotf * delyOM);
f1z = alpha * (fdz - ddotf * delzOM); f1z = alpha * (fdz - ddotf * delzOM);
fOx = fdx - f1x; fOx = fdx - f1x;
fOy = fdy - f1y; fOy = fdy - f1y;
fOz = fdz - f1z; fOz = fdz - f1z;
fHx = 0.5 * f1x; fHx = 0.5 * f1x;
fHy = 0.5 * f1y; fHy = 0.5 * f1y;
fHz = 0.5 * f1z; fHz = 0.5 * f1z;
fxtmp += fOx; fxtmp += fOx;
fytmp += fOy; fytmp += fOy;
fztmp += fOz; fztmp += fOz;
f[iH1][0] += fHx; f[iH1][0] += fHx;
f[iH1][1] += fHy; f[iH1][1] += fHy;
f[iH1][2] += fHz; f[iH1][2] += fHz;
f[iH2][0] += fHx; f[iH2][0] += fHx;
f[iH2][1] += fHy; f[iH2][1] += fHy;
f[iH2][2] += fHz; f[iH2][2] += fHz;
if (VFLAG) { if (VFLAG) {
domain->closest_image(x[i],x[iH1],xH1); 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]; delyOM = x[j][1] - x2[1];
delzOM = x[j][2] - x2[2]; delzOM = x[j][2] - x2[2];
ddotf = (delxOM * fdx + delyOM * fdy + delzOM * fdz) / ddotf = (delxOM * fdx + delyOM * fdy + delzOM * fdz) /
(qdist*qdist); (qdist*qdist);
f1x = alpha * (fdx - ddotf * delxOM); f1x = alpha * (fdx - ddotf * delxOM);
f1y = alpha * (fdy - ddotf * delyOM); f1y = alpha * (fdy - ddotf * delyOM);
f1z = alpha * (fdz - ddotf * delzOM); f1z = alpha * (fdz - ddotf * delzOM);
fOx = fdx - f1x; fOx = fdx - f1x;
fOy = fdy - f1y; fOy = fdy - f1y;
fOz = fdz - f1z; fOz = fdz - f1z;
fHx = 0.5 * f1x; fHx = 0.5 * f1x;
fHy = 0.5 * f1y; fHy = 0.5 * f1y;
fHz = 0.5 * f1z; fHz = 0.5 * f1z;
f[j][0] += fOx; f[j][0] += fOx;
f[j][1] += fOy; f[j][1] += fOy;
f[j][2] += fOz; f[j][2] += fOz;
f[jH1][0] += fHx; f[jH1][0] += fHx;
f[jH1][1] += fHy; f[jH1][1] += fHy;
f[jH1][2] += fHz; f[jH1][2] += fHz;
f[jH2][0] += fHx; f[jH2][0] += fHx;
f[jH2][1] += fHy; f[jH2][1] += fHy;
f[jH2][2] += fHz; f[jH2][2] += fHz;
if (VFLAG) { if (VFLAG) {
domain->closest_image(x[j],x[jH1],xH1); 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 (EFLAG) {
if (!ncoultablebits || rsq <= tabinnersq) if (CTABLE || rsq <= tabinnersq)
ecoul = prefactor*erfc; ecoul = prefactor*erfc;
else { else {
table = etable[itable] + fraction*detable[itable]; table = etable[itable] + fraction*detable[itable];

4
src/USER-OMP/pair_lj_cut_coul_pppm_tip4p_omp.h
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@ -48,10 +48,10 @@ class PairLJCutCoulPPPMTIP4POMP : public PairLJCutCoulLongTIP4P, public ThrOMP {
void find_M_permissive(int, int &, int &, double *); void find_M_permissive(int, int &, int &, double *);
private: 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); void eval(int ifrom, int ito, ThrData * const thr);
class PPPMProxy *kspace; class PPPMTIP4PProxy *kspace;
int nproxy; int nproxy;
}; };