diff --git a/doc/src/pair_lj.txt b/doc/src/pair_lj.txt
index 058d54fb5950aec706e4de4b4561cb23f924b5e9..e297d479bc3ae16d3054130ba67d9bb7fe3a0a97 100644
--- a/doc/src/pair_lj.txt
+++ b/doc/src/pair_lj.txt
@@ -32,6 +32,8 @@ pair_style lj/cut/coul/long/omp command :h3
pair_style lj/cut/coul/msm command :h3
pair_style lj/cut/coul/msm/gpu command :h3
pair_style lj/cut/coul/msm/omp command :h3
+pair_style lj/cut/coul/wolf command :h3
+pair_style lj/cut/coul/wolf/omp command :h3
pair_style lj/cut/tip4p/cut command :h3
pair_style lj/cut/tip4p/cut/omp command :h3
pair_style lj/cut/tip4p/long command :h3
@@ -63,6 +65,10 @@ args = list of arguments for a particular style :ul
{lj/cut/coul/msm} args = cutoff (cutoff2)
cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
cutoff2 = global cutoff for Coulombic (optional) (distance units)
+ {lj/cut/coul/wolf} args = alpha cutoff (cutoff2)
+ alpha = damping parameter (inverse distance units)
+ cutoff = global cutoff for LJ (and Coulombic if only 2 arg) (distance units)
+ cutoff2 = global cutoff for Coulombic (optional) (distance units)
{lj/cut/tip4p/cut} args = otype htype btype atype qdist cutoff (cutoff2)
otype,htype = atom types for TIP4P O and H
btype,atype = bond and angle types for TIP4P waters
@@ -115,6 +121,10 @@ pair_style lj/cut/tip4p/cut 1 2 7 8 0.15 12.0 10.0
pair_coeff * * 100.0 3.0
pair_coeff 1 1 100.0 3.5 9.0 :pre
+pair_style lj/cut/coul/wolf 0.2 5. 10.0
+pair_coeff * * 1.0 1.0
+pair_coeff 1 1 1.0 1.0 2.5 :pre
+
pair_style lj/cut/tip4p/long 1 2 7 8 0.15 12.0
pair_style lj/cut/tip4p/long 1 2 7 8 0.15 12.0 10.0
pair_coeff * * 100.0 3.0
@@ -179,6 +189,24 @@ that a term is added for the "core/shell
model"_Section_howto.html#howto_25 to allow charges on core and shell
particles to be separated by r = 0.0.
+Style {coul/wolf} adds a Coulombic pairwise interaction via the Wolf
+summation method, described in "Wolf"_#Wolf1, given by:
+
+:c,image(Eqs/pair_coul_wolf.jpg)
+
+where {alpha} is the damping parameter, and erfc() is the
+complementary error-function terms. This potential
+is essentially a short-range, spherically-truncated,
+charge-neutralized, shifted, pairwise {1/r} summation. With a
+manipulation of adding and subtracting a self term (for i = j) to the
+first and second term on the right-hand-side, respectively, and a
+small enough {alpha} damping parameter, the second term shrinks and
+the potential becomes a rapidly-converging real-space summation. With
+a long enough cutoff and small enough alpha parameter, the energy and
+forces calculated by the Wolf summation method approach those of the
+Ewald sum. So it is a means of getting effective long-range
+interactions with a short-range potential.
+
Styles {lj/cut/tip4p/cut} and {lj/cut/tip4p/long} implement the TIP4P
water model of "(Jorgensen)"_#Jorgensen2, which introduces a massless
site located a short distance away from the oxygen atom along the
diff --git a/src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..f5dc03e36828c60e1e68c509be24ee4d5c679ee2
--- /dev/null
+++ b/src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp
@@ -0,0 +1,204 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ This software is distributed under the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author: Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
+#include <math.h>
+#include "pair_lj_cut_coul_wolf_omp.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+
+#include "suffix.h"
+#include "math_const.h"
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+/* ---------------------------------------------------------------------- */
+
+PairLJCutCoulWolfOMP::PairLJCutCoulWolfOMP(LAMMPS *lmp) :
+ PairLJCutCoulWolf(lmp), ThrOMP(lmp, THR_PAIR)
+{
+ suffix_flag |= Suffix::OMP;
+ respa_enable = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJCutCoulWolfOMP::compute(int eflag, int vflag)
+{
+ if (eflag || vflag) {
+ ev_setup(eflag,vflag);
+ } else evflag = vflag_fdotr = 0;
+
+ const int nall = atom->nlocal + atom->nghost;
+ const int nthreads = comm->nthreads;
+ const int inum = list->inum;
+
+#if defined(_OPENMP)
+#pragma omp parallel default(none) shared(eflag,vflag)
+#endif
+ {
+ int ifrom, ito, tid;
+
+ loop_setup_thr(ifrom, ito, tid, inum, nthreads);
+ ThrData *thr = fix->get_thr(tid);
+ thr->timer(Timer::START);
+ ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr);
+
+ if (evflag) {
+ if (eflag) {
+ if (force->newton_pair) eval<1,1,1>(ifrom, ito, thr);
+ else eval<1,1,0>(ifrom, ito, thr);
+ } else {
+ if (force->newton_pair) eval<1,0,1>(ifrom, ito, thr);
+ else eval<1,0,0>(ifrom, ito, thr);
+ }
+ } else {
+ if (force->newton_pair) eval<0,0,1>(ifrom, ito, thr);
+ else eval<0,0,0>(ifrom, ito, thr);
+ }
+
+ thr->timer(Timer::PAIR);
+ reduce_thr(this, eflag, vflag, thr);
+ } // end of omp parallel region
+}
+
+/* ---------------------------------------------------------------------- */
+
+template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
+void PairLJCutCoulWolfOMP::eval(int iifrom, int iito, ThrData * const thr)
+{
+ int i,j,ii,jj,jnum,itype,jtype;
+ double qitmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
+ double r,rsq,r2inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj;
+ double prefactor,erfcc,erfcd,v_sh,dvdrr,e_self,qisq;
+ int *ilist,*jlist,*numneigh,**firstneigh;
+
+ evdwl = ecoul = 0.0;
+
+ const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
+ dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
+ const double * _noalias const q = atom->q;
+ const int * _noalias const type = atom->type;
+ const int nlocal = atom->nlocal;
+ const double * _noalias const special_coul = force->special_coul;
+ const double * _noalias const special_lj = force->special_lj;
+ const double qqrd2e = force->qqrd2e;
+ double fxtmp,fytmp,fztmp;
+
+ // self and shifted Coulombic energy
+
+ e_self = v_sh = 0.0;
+ const double e_shift = erfc(alf*cut_coul)/cut_coul;
+ const double f_shift = -(e_shift+ 2.0*alf/MY_PIS
+ * exp(-alf*alf*cut_coul*cut_coul)) / cut_coul;
+
+ ilist = list->ilist;
+ numneigh = list->numneigh;
+ firstneigh = list->firstneigh;
+
+ // loop over neighbors of my atoms
+
+ for (ii = iifrom; ii < iito; ++ii) {
+
+ i = ilist[ii];
+ qitmp = q[i];
+ xtmp = x[i].x;
+ ytmp = x[i].y;
+ ztmp = x[i].z;
+ itype = type[i];
+ jlist = firstneigh[i];
+ jnum = numneigh[i];
+ fxtmp=fytmp=fztmp=0.0;
+
+ if (EFLAG) {
+ e_self = -(e_shift/2.0 + alf/MY_PIS) * qitmp*qitmp*qqrd2e;
+ ev_tally_thr(this,i,i,nlocal,0,0.0,e_self,0.0,0.0,0.0,0.0,thr);
+ }
+
+ for (jj = 0; jj < jnum; jj++) {
+ j = jlist[jj];
+ factor_lj = special_lj[sbmask(j)];
+ factor_coul = special_coul[sbmask(j)];
+ j &= NEIGHMASK;
+
+ delx = xtmp - x[j].x;
+ dely = ytmp - x[j].y;
+ delz = ztmp - x[j].z;
+ rsq = delx*delx + dely*dely + delz*delz;
+ jtype = type[j];
+
+ if (rsq < cutsq[itype][jtype]) {
+ r2inv = 1.0/rsq;
+
+ if (rsq < cut_coulsq) {
+ r = sqrt(rsq);
+ prefactor = qqrd2e*qitmp*q[j]/r;
+ erfcc = erfc(alf*r);
+ erfcd = exp(-alf*alf*r*r);
+ v_sh = (erfcc - e_shift*r) * prefactor;
+ dvdrr = (erfcc/rsq + 2.0*alf/MY_PIS * erfcd/r) + f_shift;
+ forcecoul = dvdrr*rsq*prefactor;
+ if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
+ } else forcecoul = 0.0;
+
+ if (rsq < cut_ljsq[itype][jtype]) {
+ r6inv = r2inv*r2inv*r2inv;
+ forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
+ } else forcelj = 0.0;
+
+ fpair = (forcecoul + factor_lj*forcelj) * r2inv;
+
+ fxtmp += delx*fpair;
+ fytmp += dely*fpair;
+ fztmp += delz*fpair;
+ if (NEWTON_PAIR || j < nlocal) {
+ f[j].x -= delx*fpair;
+ f[j].y -= dely*fpair;
+ f[j].z -= delz*fpair;
+ }
+
+ if (EFLAG) {
+ if (rsq < cut_ljsq[itype][jtype]) {
+ evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) -
+ offset[itype][jtype];
+ evdwl *= factor_lj;
+ } else evdwl = 0.0;
+
+ if (rsq < cut_coulsq) {
+ ecoul = v_sh;
+ if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
+ } else ecoul = 0.0;
+ }
+
+ if (EVFLAG) ev_tally_thr(this, i,j,nlocal,NEWTON_PAIR,
+ evdwl,ecoul,fpair,delx,dely,delz,thr);
+ }
+ }
+ f[i].x += fxtmp;
+ f[i].y += fytmp;
+ f[i].z += fztmp;
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairLJCutCoulWolfOMP::memory_usage()
+{
+ double bytes = memory_usage_thr();
+ bytes += PairLJCutCoulWolf::memory_usage();
+
+ return bytes;
+}
diff --git a/src/USER-OMP/pair_lj_cut_coul_wolf_omp.h b/src/USER-OMP/pair_lj_cut_coul_wolf_omp.h
new file mode 100644
index 0000000000000000000000000000000000000000..4e56808c7bdb02350a8bce7a68faa5f42f98f8a5
--- /dev/null
+++ b/src/USER-OMP/pair_lj_cut_coul_wolf_omp.h
@@ -0,0 +1,48 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author: Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(lj/cut/coul/wolf/omp,PairLJCutCoulWolfOMP)
+
+#else
+
+#ifndef LMP_PAIR_LJ_CUT_COUL_WOLF_OMP_H
+#define LMP_PAIR_LJ_CUT_COUL_WOLF_OMP_H
+
+#include "pair_lj_cut_coul_wolf.h"
+#include "thr_omp.h"
+
+namespace LAMMPS_NS {
+
+class PairLJCutCoulWolfOMP : public PairLJCutCoulWolf, public ThrOMP {
+
+ public:
+ PairLJCutCoulWolfOMP(class LAMMPS *);
+
+ virtual void compute(int, int);
+ virtual double memory_usage();
+
+ private:
+ template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
+ void eval(int ifrom, int ito, ThrData * const thr);
+};
+
+}
+
+#endif
+#endif
diff --git a/src/pair_lj_cut_coul_wolf.cpp b/src/pair_lj_cut_coul_wolf.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..1527180eacfcbe92c99efa871bab7b4a12f9e2bc
--- /dev/null
+++ b/src/pair_lj_cut_coul_wolf.cpp
@@ -0,0 +1,447 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author: Vishal Boddu (FAU)
+------------------------------------------------------------------------- */
+
+#include <math.h>
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
+#include "pair_lj_cut_coul_wolf.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "update.h"
+#include "integrate.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+/* ---------------------------------------------------------------------- */
+
+PairLJCutCoulWolf::PairLJCutCoulWolf(LAMMPS *lmp) : Pair(lmp)
+{
+ single_enable = 0;
+ writedata = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairLJCutCoulWolf::~PairLJCutCoulWolf()
+{
+ if (allocated) {
+ memory->destroy(setflag);
+ memory->destroy(cutsq);
+
+ memory->destroy(cut_lj);
+ memory->destroy(cut_ljsq);
+ memory->destroy(epsilon);
+ memory->destroy(sigma);
+ memory->destroy(lj1);
+ memory->destroy(lj2);
+ memory->destroy(lj3);
+ memory->destroy(lj4);
+ memory->destroy(offset);
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJCutCoulWolf::compute(int eflag, int vflag)
+{
+ int i,j,ii,jj,inum,jnum,itype,jtype;
+ double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
+ double rsq,r2inv,r6inv,forcelj,factor_lj,forcecoul,factor_coul;
+ double prefactor;
+ double r;
+ int *ilist,*jlist,*numneigh,**firstneigh;
+ double erfcc,erfcd,v_sh,dvdrr,e_self,e_shift,f_shift,qisq;
+
+ evdwl = 0.0;
+ ecoul = 0.0;
+ if (eflag || vflag) ev_setup(eflag,vflag);
+ else evflag = vflag_fdotr = 0;
+
+ double **x = atom->x;
+ double **f = atom->f;
+ double *q = atom->q;
+ int *type = atom->type;
+ int nlocal = atom->nlocal;
+ double *special_lj = force->special_lj;
+ double *special_coul = force->special_coul;
+ int newton_pair = force->newton_pair;
+ double qqrd2e = force->qqrd2e;
+
+ // self and shifted Coulombic energy
+
+ e_self = v_sh = 0.0;
+ e_shift = erfc(alf*cut_coul)/cut_coul;
+ f_shift = -(e_shift+ 2.0*alf/MY_PIS
+ * exp(-alf*alf*cut_coul*cut_coul)) / cut_coul;
+
+ inum = list->inum;
+ ilist = list->ilist;
+ numneigh = list->numneigh;
+ firstneigh = list->firstneigh;
+
+ // loop over neighbors of my atoms
+
+ for (ii = 0; ii < inum; ii++) {
+ i = ilist[ii];
+ qtmp = q[i];
+ xtmp = x[i][0];
+ ytmp = x[i][1];
+ ztmp = x[i][2];
+ itype = type[i];
+ jlist = firstneigh[i];
+ jnum = numneigh[i];
+
+ qisq = qtmp*qtmp;
+ e_self = -(e_shift/2.0 + alf/MY_PIS) * qisq*qqrd2e;
+ if (eflag) ev_tally(i,i,nlocal,0,0.0,e_self,0.0,0.0,0.0,0.0);
+
+ for (jj = 0; jj < jnum; jj++) {
+ j = jlist[jj];
+ factor_lj = special_lj[sbmask(j)];
+ factor_coul = special_coul[sbmask(j)];
+ j &= NEIGHMASK;
+
+ delx = xtmp - x[j][0];
+ dely = ytmp - x[j][1];
+ delz = ztmp - x[j][2];
+ rsq = delx*delx + dely*dely + delz*delz;
+ jtype = type[j];
+
+ if (rsq < cutsq[itype][jtype]) {
+ r2inv = 1.0/rsq;
+
+ if (rsq < cut_coulsq) {
+ r = sqrt(rsq);
+ prefactor = qqrd2e*qtmp*q[j]/r;
+ erfcc = erfc(alf*r);
+ erfcd = exp(-alf*alf*r*r);
+ v_sh = (erfcc - e_shift*r) * prefactor;
+ dvdrr = (erfcc/rsq + 2.0*alf/MY_PIS * erfcd/r) + f_shift;
+ forcecoul = dvdrr*rsq*prefactor;
+ if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
+ } else forcecoul = 0.0;
+
+ if (rsq < cut_ljsq[itype][jtype]) {
+ r6inv = r2inv*r2inv*r2inv;
+ forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
+ } else forcelj = 0.0;
+
+ fpair = (forcecoul + factor_lj*forcelj) * r2inv;
+
+ f[i][0] += delx*fpair;
+ f[i][1] += dely*fpair;
+ f[i][2] += delz*fpair;
+ if (newton_pair || j < nlocal) {
+ f[j][0] -= delx*fpair;
+ f[j][1] -= dely*fpair;
+ f[j][2] -= delz*fpair;
+ }
+
+ if (eflag) {
+ if (rsq < cut_ljsq[itype][jtype]) {
+ evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) -
+ offset[itype][jtype];
+ evdwl *= factor_lj;
+ } else evdwl = 0.0;
+
+ if (rsq < cut_coulsq) {
+ ecoul = v_sh;
+ if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
+ } else ecoul = 0.0;
+ }
+
+ if (evflag) ev_tally(i,j,nlocal,newton_pair,
+ evdwl,ecoul,fpair,delx,dely,delz);
+ }
+ }
+ }
+
+ if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+ allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulWolf::allocate()
+{
+ allocated = 1;
+ int n = atom->ntypes;
+
+ memory->create(setflag,n+1,n+1,"pair:setflag");
+ for (int i = 1; i <= n; i++)
+ for (int j = i; j <= n; j++)
+ setflag[i][j] = 0;
+
+ memory->create(cutsq,n+1,n+1,"pair:cutsq");
+ memory->create(cut_lj,n+1,n+1,"pair:cut");
+ memory->create(cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+ memory->create(epsilon,n+1,n+1,"pair:epsilon");
+ memory->create(sigma,n+1,n+1,"pair:sigma");
+ memory->create(lj1,n+1,n+1,"pair:lj1");
+ memory->create(lj2,n+1,n+1,"pair:lj2");
+ memory->create(lj3,n+1,n+1,"pair:lj3");
+ memory->create(lj4,n+1,n+1,"pair:lj4");
+ memory->create(offset,n+1,n+1,"pair:offset");
+}
+
+/* ----------------------------------------------------------------------
+ global settings
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulWolf::settings(int narg, char **arg)
+{
+ if (narg < 2 || narg > 3) error->all(FLERR,"Illegal pair_style command");
+
+ alf = force->numeric(FLERR,arg[0]);
+ cut_lj_global = force->numeric(FLERR,arg[1]);
+ if (narg == 2) cut_coul = cut_lj_global;
+
+ if (allocated) {
+ int i,j;
+ for (i = 1; i <= atom->ntypes; i++)
+ for (j = i; j <= atom->ntypes; j++)
+ if (setflag[i][j]) cut_lj[i][j] = cut_lj_global;
+ }
+}
+
+/* ----------------------------------------------------------------------
+ set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulWolf::coeff(int narg, char **arg)
+{
+ if (narg < 4 || narg > 5)
+ error->all(FLERR,"Incorrect args for pair coefficients");
+ if (!allocated) allocate();
+
+ int ilo,ihi,jlo,jhi;
+ force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+ force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+ double epsilon_one = force->numeric(FLERR,arg[2]);
+ double sigma_one = force->numeric(FLERR,arg[3]);
+
+ double cut_lj_one = cut_lj_global;
+ if (narg == 5) cut_lj_one = force->numeric(FLERR,arg[4]);
+
+ int count = 0;
+ for (int i = ilo; i <= ihi; i++) {
+ for (int j = MAX(jlo,i); j <= jhi; j++) {
+ epsilon[i][j] = epsilon_one;
+ sigma[i][j] = sigma_one;
+ cut_lj[i][j] = cut_lj_one;
+ setflag[i][j] = 1;
+ count++;
+ }
+ }
+
+ if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+ init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulWolf::init_style()
+{
+ if (!atom->q_flag)
+ error->all(FLERR,"Pair style lj/cut/coul/wolf requires atom attribute q");
+
+ cut_coulsq = cut_coul * cut_coul;
+
+ // request regular or rRESPA neighbor list
+
+ int irequest;
+ irequest = neighbor->request(this,instance_me);
+}
+
+/* ----------------------------------------------------------------------
+ init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairLJCutCoulWolf::init_one(int i, int j)
+{
+ if (setflag[i][j] == 0) {
+ epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j],
+ sigma[i][i],sigma[j][j]);
+ sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);
+ cut_lj[i][j] = mix_distance(cut_lj[i][i],cut_lj[j][j]);
+ }
+
+ double cut = MAX(cut_lj[i][j],cut_coul);
+ cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j];
+
+ lj1[i][j] = 48.0 * epsilon[i][j] * pow(sigma[i][j],12.0);
+ lj2[i][j] = 24.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
+ lj3[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],12.0);
+ lj4[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
+
+ if (offset_flag && (cut_lj[i][j] > 0.0)) {
+ double ratio = sigma[i][j] / cut_lj[i][j];
+ offset[i][j] = 4.0 * epsilon[i][j] * (pow(ratio,12.0) - pow(ratio,6.0));
+ } else offset[i][j] = 0.0;
+
+ lj1[j][i] = lj1[i][j];
+ lj2[j][i] = lj2[i][j];
+ lj3[j][i] = lj3[i][j];
+ lj4[j][i] = lj4[i][j];
+ offset[j][i] = offset[i][j];
+
+ // compute I,J contribution to long-range tail correction
+ // count total # of atoms of type I and J via Allreduce
+
+ if (tail_flag) {
+ int *type = atom->type;
+ int nlocal = atom->nlocal;
+
+ double count[2],all[2];
+ count[0] = count[1] = 0.0;
+ for (int k = 0; k < nlocal; k++) {
+ if (type[k] == i) count[0] += 1.0;
+ if (type[k] == j) count[1] += 1.0;
+ }
+ MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world);
+
+ double sig2 = sigma[i][j]*sigma[i][j];
+ double sig6 = sig2*sig2*sig2;
+ double rc3 = cut_lj[i][j]*cut_lj[i][j]*cut_lj[i][j];
+ double rc6 = rc3*rc3;
+ double rc9 = rc3*rc6;
+ etail_ij = 8.0*MY_PI*all[0]*all[1]*epsilon[i][j] *
+ sig6 * (sig6 - 3.0*rc6) / (9.0*rc9);
+ ptail_ij = 16.0*MY_PI*all[0]*all[1]*epsilon[i][j] *
+ sig6 * (2.0*sig6 - 3.0*rc6) / (9.0*rc9);
+ }
+
+ return cut;
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulWolf::write_restart(FILE *fp)
+{
+ write_restart_settings(fp);
+
+ int i,j;
+ for (i = 1; i <= atom->ntypes; i++)
+ for (j = i; j <= atom->ntypes; j++) {
+ fwrite(&setflag[i][j],sizeof(int),1,fp);
+ if (setflag[i][j]) {
+ fwrite(&epsilon[i][j],sizeof(double),1,fp);
+ fwrite(&sigma[i][j],sizeof(double),1,fp);
+ fwrite(&cut_lj[i][j],sizeof(double),1,fp);
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulWolf::read_restart(FILE *fp)
+{
+ read_restart_settings(fp);
+ allocate();
+
+ int i,j;
+ int me = comm->me;
+ for (i = 1; i <= atom->ntypes; i++)
+ for (j = i; j <= atom->ntypes; j++) {
+ if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+ MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+ if (setflag[i][j]) {
+ if (me == 0) {
+ fread(&epsilon[i][j],sizeof(double),1,fp);
+ fread(&sigma[i][j],sizeof(double),1,fp);
+ fread(&cut_lj[i][j],sizeof(double),1,fp);
+ }
+ MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_lj[i][j],1,MPI_DOUBLE,0,world);
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulWolf::write_restart_settings(FILE *fp)
+{
+ fwrite(&alf,sizeof(double),1,fp);
+ fwrite(&cut_lj_global,sizeof(double),1,fp);
+ fwrite(&cut_coul,sizeof(double),1,fp);
+ fwrite(&offset_flag,sizeof(int),1,fp);
+ fwrite(&mix_flag,sizeof(int),1,fp);
+ fwrite(&tail_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulWolf::read_restart_settings(FILE *fp)
+{
+ int me = comm->me;
+ if (me == 0) {
+ fread(&alf,sizeof(double),1,fp);
+ fread(&cut_lj_global,sizeof(double),1,fp);
+ fread(&cut_coul,sizeof(double),1,fp);
+ fread(&offset_flag,sizeof(int),1,fp);
+ fread(&mix_flag,sizeof(int),1,fp);
+ fread(&tail_flag,sizeof(int),1,fp);
+ }
+ MPI_Bcast(&alf,1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
+ MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+ MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulWolf::write_data(FILE *fp)
+{
+ for (int i = 1; i <= atom->ntypes; i++)
+ fprintf(fp,"%d %g %g\n",i,epsilon[i][i],sigma[i][i]);
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulWolf::write_data_all(FILE *fp)
+{
+ for (int i = 1; i <= atom->ntypes; i++)
+ for (int j = i; j <= atom->ntypes; j++)
+ fprintf(fp,"%d %d %g %g %g\n",i,j,epsilon[i][j],sigma[i][j],cut_lj[i][j]);
+}
diff --git a/src/pair_lj_cut_coul_wolf.h b/src/pair_lj_cut_coul_wolf.h
new file mode 100644
index 0000000000000000000000000000000000000000..aa4e08f9b79c8eae654a6cd13a5d77daada9c9a2
--- /dev/null
+++ b/src/pair_lj_cut_coul_wolf.h
@@ -0,0 +1,70 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(lj/cut/coul/wolf,PairLJCutCoulWolf)
+
+#else
+
+#ifndef LMP_PAIR_LJ_CUT_COUL_WOLF_H
+#define LMP_PAIR_LJ_CUT_COUL_WOLF_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairLJCutCoulWolf : public Pair {
+ public:
+ PairLJCutCoulWolf(class LAMMPS *);
+ virtual ~PairLJCutCoulWolf();
+ virtual void compute(int, int);
+ void settings(int, char **);
+ void coeff(int, char **);
+ void init_style();
+ double init_one(int, int);
+ void write_restart(FILE *);
+ void read_restart(FILE *);
+ void write_restart_settings(FILE *);
+ void read_restart_settings(FILE *);
+ void write_data(FILE *);
+ void write_data_all(FILE *);
+
+ protected:
+ double cut_lj_global;
+ double **cut_lj,**cut_ljsq;
+ double **epsilon,**sigma;
+ double **lj1,**lj2,**lj3,**lj4,**offset;
+ double cut_coul,cut_coulsq,alf;
+
+ virtual void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory. Check the input script or data file.
+
+*/