diff --git a/src/CLASS2/pair_lj_class2.cpp b/src/CLASS2/pair_lj_class2.cpp
index dc34f39655..60b988926a 100644
--- a/src/CLASS2/pair_lj_class2.cpp
+++ b/src/CLASS2/pair_lj_class2.cpp
@@ -1,711 +1,711 @@
-/* ----------------------------------------------------------------------
-   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.
-------------------------------------------------------------------------- */
-
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
-#include "pair_lj_class2.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 "respa.h"
-#include "math_const.h"
-#include "memory.h"
-#include "error.h"
-
-using namespace LAMMPS_NS;
-using namespace MathConst;
-
-/* ---------------------------------------------------------------------- */
-
-PairLJClass2::PairLJClass2(LAMMPS *lmp) : Pair(lmp)
-{
-  respa_enable = 1;
-  writedata = 1;
-}
-
-/* ---------------------------------------------------------------------- */
-
-PairLJClass2::~PairLJClass2()
-{
-  if (copymode) return;
-
-  if (allocated) {
-    memory->destroy(setflag);
-    memory->destroy(cutsq);
-
-    memory->destroy(cut);
-    memory->destroy(epsilon);
-    memory->destroy(sigma);
-    memory->destroy(lj1);
-    memory->destroy(lj2);
-    memory->destroy(lj3);
-    memory->destroy(lj4);
-    memory->destroy(offset);
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairLJClass2::compute(int eflag, int vflag)
-{
-  int i,j,ii,jj,inum,jnum,itype,jtype;
-  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
-  double rsq,rinv,r2inv,r3inv,r6inv,forcelj,factor_lj;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  evdwl = 0.0;
-  ev_init(eflag,vflag);
-
-  double **x = atom->x;
-  double **f = atom->f;
-  int *type = atom->type;
-  int nlocal = atom->nlocal;
-  double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
-
-  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];
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    itype = type[i];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      factor_lj = special_lj[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;
-        rinv = sqrt(r2inv);
-        r3inv = r2inv*rinv;
-        r6inv = r3inv*r3inv;
-        forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
-        fpair = 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) {
-          evdwl = r6inv*(lj3[itype][jtype]*r3inv-lj4[itype][jtype]) -
-            offset[itype][jtype];
-          evdwl *= factor_lj;
-        }
-
-        if (evflag) ev_tally(i,j,nlocal,newton_pair,
-                             evdwl,0.0,fpair,delx,dely,delz);
-      }
-    }
-  }
-
-  if (vflag_fdotr) virial_fdotr_compute();
-}
-
-/* ----------------------------------------------------------------------
-*/
-
-void PairLJClass2::compute_inner()
-{
-  int i,j,ii,jj,inum,jnum,itype,jtype;
-  double xtmp,ytmp,ztmp,delx,dely,delz,fpair;
-  double rsq,rinv,r2inv,r3inv,r6inv,forcelj,factor_lj,rsw;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  double **x = atom->x;
-  double **f = atom->f;
-  int *type = atom->type;
-  int nlocal = atom->nlocal;
-  double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
-
-  inum = list->inum_inner;
-  ilist = list->ilist_inner;
-  numneigh = list->numneigh_inner;
-  firstneigh = list->firstneigh_inner;
-
-  double cut_out_on = cut_respa[0];
-  double cut_out_off = cut_respa[1];
-
-  double cut_out_diff = cut_out_off - cut_out_on;
-  double cut_out_on_sq = cut_out_on*cut_out_on;
-  double cut_out_off_sq = cut_out_off*cut_out_off;
-
-  // loop over neighbors of my atoms
-
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    itype = type[i];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      factor_lj = special_lj[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;
-
-      if (rsq < cut_out_off_sq) {
-        r2inv = 1.0/rsq;
-		rinv = sqrt(r2inv);
-		r3inv = r2inv*rinv;
-        r6inv = r3inv*r3inv;
-        jtype = type[j];
-        forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
-        fpair = factor_lj*forcelj*r2inv;
-        if (rsq > cut_out_on_sq) {
-          rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
-          fpair *= 1.0 - rsw*rsw*(3.0 - 2.0*rsw);
-        }
-
-        f[i][0] += delx*fpair;
-        f[i][1] += dely*fpair;
-        f[i][2] += delz*fpair;
-        if (newton_pair || j < nlocal) {
-          f[j][0] -= delx*fpair;
-          f[j][1] -= dely*fpair;
-          f[j][2] -= delz*fpair;
-        }
-      }
-    }
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairLJClass2::compute_middle()
-{
-  int i,j,ii,jj,inum,jnum,itype,jtype;
-  double xtmp,ytmp,ztmp,delx,dely,delz,fpair;
-  double rsq,rinv,r2inv,r3inv,r6inv,forcelj,factor_lj,rsw;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  double **x = atom->x;
-  double **f = atom->f;
-  int *type = atom->type;
-  int nlocal = atom->nlocal;
-  double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
-
-  inum = list->inum_middle;
-  ilist = list->ilist_middle;
-  numneigh = list->numneigh_middle;
-  firstneigh = list->firstneigh_middle;
-
-  double cut_in_off = cut_respa[0];
-  double cut_in_on = cut_respa[1];
-  double cut_out_on = cut_respa[2];
-  double cut_out_off = cut_respa[3];
-
-  double cut_in_diff = cut_in_on - cut_in_off;
-  double cut_out_diff = cut_out_off - cut_out_on;
-  double cut_in_off_sq = cut_in_off*cut_in_off;
-  double cut_in_on_sq = cut_in_on*cut_in_on;
-  double cut_out_on_sq = cut_out_on*cut_out_on;
-  double cut_out_off_sq = cut_out_off*cut_out_off;
-
-  // loop over neighbors of my atoms
-
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    itype = type[i];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      factor_lj = special_lj[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;
-
-      if (rsq < cut_out_off_sq && rsq > cut_in_off_sq) {
-        r2inv = 1.0/rsq;
-		rinv = sqrt(r2inv);
-		r3inv = r2inv*rinv;
-        r6inv = r3inv*r3inv;
-        jtype = type[j];
-        forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
-        fpair = factor_lj*forcelj*r2inv;
-        if (rsq < cut_in_on_sq) {
-          rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
-          fpair *= rsw*rsw*(3.0 - 2.0*rsw);
-        }
-        if (rsq > cut_out_on_sq) {
-          rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
-          fpair *= 1.0 + rsw*rsw*(2.0*rsw - 3.0);
-        }
-
-        f[i][0] += delx*fpair;
-        f[i][1] += dely*fpair;
-        f[i][2] += delz*fpair;
-        if (newton_pair || j < nlocal) {
-          f[j][0] -= delx*fpair;
-          f[j][1] -= dely*fpair;
-          f[j][2] -= delz*fpair;
-        }
-      }
-    }
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairLJClass2::compute_outer(int eflag, int vflag)
-{
-  int i,j,ii,jj,inum,jnum,itype,jtype;
-  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
-  double rsq,rinv,r2inv,r3inv,r6inv,forcelj,factor_lj,rsw;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  evdwl = 0.0;
-  ev_init(eflag,vflag);
-
-  double **x = atom->x;
-  double **f = atom->f;
-  int *type = atom->type;
-  int nlocal = atom->nlocal;
-  double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
-
-  inum = list->inum;
-  ilist = list->ilist;
-  numneigh = list->numneigh;
-  firstneigh = list->firstneigh;
-
-  double cut_in_off = cut_respa[2];
-  double cut_in_on = cut_respa[3];
-
-  double cut_in_diff = cut_in_on - cut_in_off;
-  double cut_in_off_sq = cut_in_off*cut_in_off;
-  double cut_in_on_sq = cut_in_on*cut_in_on;
-
-  // loop over neighbors of my atoms
-
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    itype = type[i];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      factor_lj = special_lj[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]) {
-        if (rsq > cut_in_off_sq) {
-          r2inv = 1.0/rsq;
-		  rinv = sqrt(r2inv);
-		  r3inv = r2inv*rinv;
-          r6inv = r3inv*r3inv;
-          forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
-          fpair = factor_lj*forcelj*r2inv;
-          if (rsq < cut_in_on_sq) {
-            rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
-            fpair *= rsw*rsw*(3.0 - 2.0*rsw);
-          }
-
-          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) {
-          r2inv = 1.0/rsq;
-		  rinv = sqrt(r2inv);
-		  r3inv = r2inv*rinv;
-          r6inv = r3inv*r3inv;
-          evdwl = r6inv*(lj3[itype][jtype]*r3inv-lj4[itype][jtype]) -
-            offset[itype][jtype];
-          evdwl *= factor_lj;
-        }
-
-        if (vflag) {
-          if (rsq <= cut_in_off_sq) {
-            r2inv = 1.0/rsq;
-			rinv = sqrt(r2inv);
-			r3inv = r2inv*rinv;
-            r6inv = r3inv*r3inv;
-            forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
-            fpair = factor_lj*forcelj*r2inv;
-          } else if (rsq < cut_in_on_sq)
-            fpair = factor_lj*forcelj*r2inv;
-        }
-
-        if (evflag) ev_tally(i,j,nlocal,newton_pair,
-                             evdwl,0.0,fpair,delx,dely,delz);
-      }
-    }
-  }
-}
-/* ----------------------------------------------------------------------
-   allocate all arrays
-------------------------------------------------------------------------- */
-
-void PairLJClass2::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,n+1,n+1,"pair:cut");
-  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 PairLJClass2::settings(int narg, char **arg)
-{
-  if (narg != 1) error->all(FLERR,"Illegal pair_style command");
-
-  cut_global = force->numeric(FLERR,arg[0]);
-
-  // reset cutoffs that have been explicitly set
-
-  if (allocated) {
-    int i,j;
-    for (i = 1; i <= atom->ntypes; i++)
-      for (j = i; j <= atom->ntypes; j++)
-        if (setflag[i][j]) cut[i][j] = cut_global;
-  }
-}
-
-/* ----------------------------------------------------------------------
-   set coeffs for one or more type pairs
-------------------------------------------------------------------------- */
-
-void PairLJClass2::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_one = cut_global;
-  if (narg == 5) cut_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[i][j] = cut_one;
-      setflag[i][j] = 1;
-      count++;
-    }
-  }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
-}
-
-/* ----------------------------------------------------------------------
-   init specific to this pair style
-------------------------------------------------------------------------- */
-
-void PairLJClass2::init_style()
-{
-  // request regular or rRESPA neighbor list
-
-  int irequest;
-  int respa = 0;
-
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
-    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
-    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
-  }
-
-  irequest = neighbor->request(this,instance_me);
-
-  if (respa >= 1) {
-    neighbor->requests[irequest]->respaouter = 1;
-    neighbor->requests[irequest]->respainner = 1;
-  }
-  if (respa == 2) neighbor->requests[irequest]->respamiddle = 1;
-
-  // set rRESPA cutoffs
-
-  if (strstr(update->integrate_style,"respa") &&
-      ((Respa *) update->integrate)->level_inner >= 0)
-    cut_respa = ((Respa *) update->integrate)->cutoff;
-  else cut_respa = NULL;
-}
-
-/* ----------------------------------------------------------------------
-   init for one type pair i,j and corresponding j,i
-------------------------------------------------------------------------- */
-
-double PairLJClass2::init_one(int i, int j)
-{
-  // always mix epsilon,sigma via sixthpower rules
-  // mix distance via user-defined rule
-
-  if (setflag[i][j] == 0) {
-    epsilon[i][j] = 2.0 * sqrt(epsilon[i][i]*epsilon[j][j]) *
-      pow(sigma[i][i],3.0) * pow(sigma[j][j],3.0) /
-      (pow(sigma[i][i],6.0) + pow(sigma[j][j],6.0));
-    sigma[i][j] =
-      pow((0.5 * (pow(sigma[i][i],6.0) + pow(sigma[j][j],6.0))),1.0/6.0);
-    cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
-  }
-
-  lj1[i][j] = 18.0 * epsilon[i][j] * pow(sigma[i][j],9.0);
-  lj2[i][j] = 18.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
-  lj3[i][j] = 2.0 * epsilon[i][j] * pow(sigma[i][j],9.0);
-  lj4[i][j] = 3.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
-
-  if (offset_flag && (cut[i][j] > 0.0)) {
-    double ratio = sigma[i][j] / cut[i][j];
-    offset[i][j] = epsilon[i][j] * (2.0*pow(ratio,9.0) - 3.0*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];
-
-  // check interior rRESPA cutoff
-
-  if (cut_respa && cut[i][j] < cut_respa[3])
-    error->all(FLERR,"Pair cutoff < Respa interior cutoff");
-
-  // 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 sig3 = sigma[i][j]*sigma[i][j]*sigma[i][j];
-    double sig6 = sig3*sig3;
-    double rc3 = cut[i][j]*cut[i][j]*cut[i][j];
-    double rc6 = rc3*rc3;
-    etail_ij = 2.0*MY_PI*all[0]*all[1]*epsilon[i][j] *
-      sig6 * (sig3 - 3.0*rc3) / (3.0*rc6);
-    ptail_ij = 2.0*MY_PI*all[0]*all[1]*epsilon[i][j] *
-      sig6 * (sig3 - 2.0*rc3) / rc6;
-  }
-
-  return cut[i][j];
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairLJClass2::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[i][j],sizeof(double),1,fp);
-      }
-    }
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 reads from restart file, bcasts
-------------------------------------------------------------------------- */
-
-void PairLJClass2::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[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[i][j],1,MPI_DOUBLE,0,world);
-      }
-    }
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairLJClass2::write_restart_settings(FILE *fp)
-{
-  fwrite(&cut_global,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 PairLJClass2::read_restart_settings(FILE *fp)
-{
-  int me = comm->me;
-  if (me == 0) {
-    fread(&cut_global,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(&cut_global,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 PairLJClass2::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 PairLJClass2::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[i][j]);
-}
-
-/* ---------------------------------------------------------------------- */
-
-double PairLJClass2::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq,
-                            double /*factor_coul*/, double factor_lj,
-                            double &fforce)
-{
-  double r2inv,rinv,r3inv,r6inv,forcelj,philj;
-
-  r2inv = 1.0/rsq;
-  rinv = sqrt(r2inv);
-  r3inv = r2inv*rinv;
-  r6inv = r3inv*r3inv;
-  forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
-  fforce = factor_lj*forcelj*r2inv;
-
-  philj = r6inv*(lj3[itype][jtype]*r3inv-lj4[itype][jtype]) -
-    offset[itype][jtype];
-  return factor_lj*philj;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void *PairLJClass2::extract(const char *str, int &dim)
-{
-  dim = 2;
-  if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
-  if (strcmp(str,"sigma") == 0) return (void *) sigma;
-  return NULL;
-}
\ No newline at end of file
+/* ----------------------------------------------------------------------
+   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.
+------------------------------------------------------------------------- */
+
+#include <cmath>
+#include <cstdio>
+#include <cstdlib>
+#include <cstring>
+#include "pair_lj_class2.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 "respa.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+/* ---------------------------------------------------------------------- */
+
+PairLJClass2::PairLJClass2(LAMMPS *lmp) : Pair(lmp)
+{
+  respa_enable = 1;
+  writedata = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairLJClass2::~PairLJClass2()
+{
+  if (copymode) return;
+
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(cut);
+    memory->destroy(epsilon);
+    memory->destroy(sigma);
+    memory->destroy(lj1);
+    memory->destroy(lj2);
+    memory->destroy(lj3);
+    memory->destroy(lj4);
+    memory->destroy(offset);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJClass2::compute(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
+  double rsq,rinv,r2inv,r3inv,r6inv,forcelj,factor_lj;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = 0.0;
+  ev_init(eflag,vflag);
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+
+  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];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[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;
+        rinv = sqrt(r2inv);
+        r3inv = r2inv*rinv;
+        r6inv = r3inv*r3inv;
+        forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
+        fpair = 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) {
+          evdwl = r6inv*(lj3[itype][jtype]*r3inv-lj4[itype][jtype]) -
+            offset[itype][jtype];
+          evdwl *= factor_lj;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                             evdwl,0.0,fpair,delx,dely,delz);
+      }
+    }
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+*/
+
+void PairLJClass2::compute_inner()
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,fpair;
+  double rsq,rinv,r2inv,r3inv,r6inv,forcelj,factor_lj,rsw;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+
+  inum = list->inum_inner;
+  ilist = list->ilist_inner;
+  numneigh = list->numneigh_inner;
+  firstneigh = list->firstneigh_inner;
+
+  double cut_out_on = cut_respa[0];
+  double cut_out_off = cut_respa[1];
+
+  double cut_out_diff = cut_out_off - cut_out_on;
+  double cut_out_on_sq = cut_out_on*cut_out_on;
+  double cut_out_off_sq = cut_out_off*cut_out_off;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[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;
+
+      if (rsq < cut_out_off_sq) {
+        r2inv = 1.0/rsq;
+		rinv = sqrt(r2inv);
+		r3inv = r2inv*rinv;
+        r6inv = r3inv*r3inv;
+        jtype = type[j];
+        forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
+        fpair = factor_lj*forcelj*r2inv;
+        if (rsq > cut_out_on_sq) {
+          rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
+          fpair *= 1.0 - rsw*rsw*(3.0 - 2.0*rsw);
+        }
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJClass2::compute_middle()
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,fpair;
+  double rsq,rinv,r2inv,r3inv,r6inv,forcelj,factor_lj,rsw;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+
+  inum = list->inum_middle;
+  ilist = list->ilist_middle;
+  numneigh = list->numneigh_middle;
+  firstneigh = list->firstneigh_middle;
+
+  double cut_in_off = cut_respa[0];
+  double cut_in_on = cut_respa[1];
+  double cut_out_on = cut_respa[2];
+  double cut_out_off = cut_respa[3];
+
+  double cut_in_diff = cut_in_on - cut_in_off;
+  double cut_out_diff = cut_out_off - cut_out_on;
+  double cut_in_off_sq = cut_in_off*cut_in_off;
+  double cut_in_on_sq = cut_in_on*cut_in_on;
+  double cut_out_on_sq = cut_out_on*cut_out_on;
+  double cut_out_off_sq = cut_out_off*cut_out_off;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[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;
+
+      if (rsq < cut_out_off_sq && rsq > cut_in_off_sq) {
+        r2inv = 1.0/rsq;
+		rinv = sqrt(r2inv);
+		r3inv = r2inv*rinv;
+        r6inv = r3inv*r3inv;
+        jtype = type[j];
+        forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
+        fpair = factor_lj*forcelj*r2inv;
+        if (rsq < cut_in_on_sq) {
+          rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
+          fpair *= rsw*rsw*(3.0 - 2.0*rsw);
+        }
+        if (rsq > cut_out_on_sq) {
+          rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
+          fpair *= 1.0 + rsw*rsw*(2.0*rsw - 3.0);
+        }
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJClass2::compute_outer(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
+  double rsq,rinv,r2inv,r3inv,r6inv,forcelj,factor_lj,rsw;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = 0.0;
+  ev_init(eflag,vflag);
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  double cut_in_off = cut_respa[2];
+  double cut_in_on = cut_respa[3];
+
+  double cut_in_diff = cut_in_on - cut_in_off;
+  double cut_in_off_sq = cut_in_off*cut_in_off;
+  double cut_in_on_sq = cut_in_on*cut_in_on;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[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]) {
+        if (rsq > cut_in_off_sq) {
+          r2inv = 1.0/rsq;
+		  rinv = sqrt(r2inv);
+		  r3inv = r2inv*rinv;
+          r6inv = r3inv*r3inv;
+          forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
+          fpair = factor_lj*forcelj*r2inv;
+          if (rsq < cut_in_on_sq) {
+            rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
+            fpair *= rsw*rsw*(3.0 - 2.0*rsw);
+          }
+
+          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) {
+          r2inv = 1.0/rsq;
+		  rinv = sqrt(r2inv);
+		  r3inv = r2inv*rinv;
+          r6inv = r3inv*r3inv;
+          evdwl = r6inv*(lj3[itype][jtype]*r3inv-lj4[itype][jtype]) -
+            offset[itype][jtype];
+          evdwl *= factor_lj;
+        }
+
+        if (vflag) {
+          if (rsq <= cut_in_off_sq) {
+            r2inv = 1.0/rsq;
+			rinv = sqrt(r2inv);
+			r3inv = r2inv*rinv;
+            r6inv = r3inv*r3inv;
+            forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
+            fpair = factor_lj*forcelj*r2inv;
+          } else if (rsq < cut_in_on_sq)
+            fpair = factor_lj*forcelj*r2inv;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                             evdwl,0.0,fpair,delx,dely,delz);
+      }
+    }
+  }
+}
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairLJClass2::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,n+1,n+1,"pair:cut");
+  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 PairLJClass2::settings(int narg, char **arg)
+{
+  if (narg != 1) error->all(FLERR,"Illegal pair_style command");
+
+  cut_global = force->numeric(FLERR,arg[0]);
+
+  // reset cutoffs that have been explicitly set
+
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++)
+      for (j = i; j <= atom->ntypes; j++)
+        if (setflag[i][j]) cut[i][j] = cut_global;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairLJClass2::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_one = cut_global;
+  if (narg == 5) cut_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[i][j] = cut_one;
+      setflag[i][j] = 1;
+      count++;
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairLJClass2::init_style()
+{
+  // request regular or rRESPA neighbor list
+
+  int irequest;
+  int respa = 0;
+
+  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+  }
+
+  irequest = neighbor->request(this,instance_me);
+
+  if (respa >= 1) {
+    neighbor->requests[irequest]->respaouter = 1;
+    neighbor->requests[irequest]->respainner = 1;
+  }
+  if (respa == 2) neighbor->requests[irequest]->respamiddle = 1;
+
+  // set rRESPA cutoffs
+
+  if (strstr(update->integrate_style,"respa") &&
+      ((Respa *) update->integrate)->level_inner >= 0)
+    cut_respa = ((Respa *) update->integrate)->cutoff;
+  else cut_respa = NULL;
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairLJClass2::init_one(int i, int j)
+{
+  // always mix epsilon,sigma via sixthpower rules
+  // mix distance via user-defined rule
+
+  if (setflag[i][j] == 0) {
+    epsilon[i][j] = 2.0 * sqrt(epsilon[i][i]*epsilon[j][j]) *
+      pow(sigma[i][i],3.0) * pow(sigma[j][j],3.0) /
+      (pow(sigma[i][i],6.0) + pow(sigma[j][j],6.0));
+    sigma[i][j] =
+      pow((0.5 * (pow(sigma[i][i],6.0) + pow(sigma[j][j],6.0))),1.0/6.0);
+    cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
+  }
+
+  lj1[i][j] = 18.0 * epsilon[i][j] * pow(sigma[i][j],9.0);
+  lj2[i][j] = 18.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
+  lj3[i][j] = 2.0 * epsilon[i][j] * pow(sigma[i][j],9.0);
+  lj4[i][j] = 3.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
+
+  if (offset_flag && (cut[i][j] > 0.0)) {
+    double ratio = sigma[i][j] / cut[i][j];
+    offset[i][j] = epsilon[i][j] * (2.0*pow(ratio,9.0) - 3.0*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];
+
+  // check interior rRESPA cutoff
+
+  if (cut_respa && cut[i][j] < cut_respa[3])
+    error->all(FLERR,"Pair cutoff < Respa interior cutoff");
+
+  // 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 sig3 = sigma[i][j]*sigma[i][j]*sigma[i][j];
+    double sig6 = sig3*sig3;
+    double rc3 = cut[i][j]*cut[i][j]*cut[i][j];
+    double rc6 = rc3*rc3;
+    etail_ij = 2.0*MY_PI*all[0]*all[1]*epsilon[i][j] *
+      sig6 * (sig3 - 3.0*rc3) / (3.0*rc6);
+    ptail_ij = 2.0*MY_PI*all[0]*all[1]*epsilon[i][j] *
+      sig6 * (sig3 - 2.0*rc3) / rc6;
+  }
+
+  return cut[i][j];
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJClass2::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[i][j],sizeof(double),1,fp);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairLJClass2::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[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[i][j],1,MPI_DOUBLE,0,world);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJClass2::write_restart_settings(FILE *fp)
+{
+  fwrite(&cut_global,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 PairLJClass2::read_restart_settings(FILE *fp)
+{
+  int me = comm->me;
+  if (me == 0) {
+    fread(&cut_global,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(&cut_global,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 PairLJClass2::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 PairLJClass2::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[i][j]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairLJClass2::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq,
+                            double /*factor_coul*/, double factor_lj,
+                            double &fforce)
+{
+  double r2inv,rinv,r3inv,r6inv,forcelj,philj;
+
+  r2inv = 1.0/rsq;
+  rinv = sqrt(r2inv);
+  r3inv = r2inv*rinv;
+  r6inv = r3inv*r3inv;
+  forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
+  fforce = factor_lj*forcelj*r2inv;
+
+  philj = r6inv*(lj3[itype][jtype]*r3inv-lj4[itype][jtype]) -
+    offset[itype][jtype];
+  return factor_lj*philj;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *PairLJClass2::extract(const char *str, int &dim)
+{
+  dim = 2;
+  if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
+  if (strcmp(str,"sigma") == 0) return (void *) sigma;
+  return NULL;
+}
diff --git a/src/CLASS2/pair_lj_class2.h b/src/CLASS2/pair_lj_class2.h
index 5bb2a1f0d9..7680498a07 100644
--- a/src/CLASS2/pair_lj_class2.h
+++ b/src/CLASS2/pair_lj_class2.h
@@ -70,4 +70,3 @@ E: Pair cutoff < Respa interior cutoff
 One or more pairwise cutoffs are too short to use with the specified
 rRESPA cutoffs.
 */
-