diff --git a/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp b/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp
index 054580ed04..e4c3f63b95 100644
--- a/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp
+++ b/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp
@@ -1,514 +1,514 @@
-/* ----------------------------------------------------------------------
-   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.
-------------------------------------------------------------------------- */
-
-/* ----------------------------------------------------------------------
-   Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS)
-------------------------------------------------------------------------- */
-
-#include "math.h"
-#include "stdio.h"
-#include "stdlib.h"
-#include "string.h"
-#include "pair_lj_cut_coul_cut_soft.h"
-#include "atom.h"
-#include "comm.h"
-#include "force.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "math_const.h"
-#include "memory.h"
-#include "error.h"
-
-using namespace LAMMPS_NS;
-using namespace MathConst;
-
-/* ---------------------------------------------------------------------- */
-
-PairLJCutCoulCutSoft::PairLJCutCoulCutSoft(LAMMPS *lmp) : Pair(lmp)
-{
-  writedata = 1;
-}
-
-/* ---------------------------------------------------------------------- */
-
-PairLJCutCoulCutSoft::~PairLJCutCoulCutSoft()
-{
-  if (allocated) {
-    memory->destroy(setflag);
-    memory->destroy(cutsq);
-
-    memory->destroy(cut_lj);
-    memory->destroy(cut_ljsq);
-    memory->destroy(cut_coul);
-    memory->destroy(cut_coulsq);
-    memory->destroy(epsilon);
-    memory->destroy(sigma);
-    memory->destroy(lambda);
-    memory->destroy(lj1);
-    memory->destroy(lj2);
-    memory->destroy(lj3);
-    memory->destroy(lj4);
-    memory->destroy(offset);
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairLJCutCoulCutSoft::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,forcecoul,forcelj,factor_coul,factor_lj;
-  double denc, denlj, r4sig6;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  evdwl = 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_coul = force->special_coul;
-  double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
-  double qqrd2e = force->qqrd2e;
-
-  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];
-
-    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]) {
-
-        if (rsq < cut_coulsq[itype][jtype]) {
-          denc = sqrt(lj4[itype][jtype] + rsq);
-          forcecoul = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / (denc*denc*denc);
-        } else forcecoul = 0.0;
-        
-        if (rsq < cut_ljsq[itype][jtype]) {
-          r4sig6 = rsq*rsq / lj2[itype][jtype];
-          denlj = lj3[itype][jtype] + rsq*r4sig6;
-          forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-            (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-        } else forcelj = 0.0;
-
-        fpair = factor_coul*forcecoul + factor_lj*forcelj;
-
-        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_coulsq[itype][jtype])
-            ecoul = factor_coul * qqrd2e * lj1[itype][jtype] * qtmp*q[j] / denc;
-          else ecoul = 0.0;
-          if (rsq < cut_ljsq[itype][jtype]) {
-            evdwl = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
-              (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
-            evdwl *= factor_lj;
-          } else evdwl = 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 PairLJCutCoulCutSoft::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_lj");
-  memory->create(cut_ljsq,n+1,n+1,"pair:cut_ljsq");
-  memory->create(cut_coul,n+1,n+1,"pair:cut_coul");
-  memory->create(cut_coulsq,n+1,n+1,"pair:cut_coulsq");
-  memory->create(epsilon,n+1,n+1,"pair:epsilon");
-  memory->create(sigma,n+1,n+1,"pair:sigma");
-  memory->create(lambda,n+1,n+1,"pair:lambda");
-  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 PairLJCutCoulCutSoft::settings(int narg, char **arg)
-{
-  if (narg < 4 || narg > 5) error->all(FLERR,"Illegal pair_style command");
-
-  nlambda = force->numeric(FLERR,arg[0]);
-  alphalj = force->numeric(FLERR,arg[1]);
-  alphac  = force->numeric(FLERR,arg[2]);
-
-  cut_lj_global = force->numeric(FLERR,arg[3]);
-  if (narg == 4) cut_coul_global = cut_lj_global;
-  else cut_coul_global = force->numeric(FLERR,arg[4]);
-
-  // reset cutoffs that have been explicitly set
-
-  if (allocated) {
-    int i,j;
-    for (i = 1; i <= atom->ntypes; i++)
-      for (j = i+1; j <= atom->ntypes; j++)
-        if (setflag[i][j]) {
-          cut_lj[i][j] = cut_lj_global;
-          cut_coul[i][j] = cut_coul_global;
-        }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   set coeffs for one or more type pairs
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulCutSoft::coeff(int narg, char **arg)
-{
-  if (narg < 5 || narg > 7) 
-    error->all(FLERR,"Incorrect args for pair coefficients");
-  if (!allocated) allocate();
-
-  int ilo,ihi,jlo,jhi;
-  force->bounds(arg[0],atom->ntypes,ilo,ihi);
-  force->bounds(arg[1],atom->ntypes,jlo,jhi);
-
-  double epsilon_one = force->numeric(FLERR,arg[2]);
-  double sigma_one = force->numeric(FLERR,arg[3]);
-  double lambda_one = force->numeric(FLERR,arg[4]);
-
-  double cut_lj_one = cut_lj_global;
-  double cut_coul_one = cut_coul_global;
-  if (narg >= 6) cut_coul_one = cut_lj_one = force->numeric(FLERR,arg[5]);
-  if (narg == 7) cut_coul_one = force->numeric(FLERR,arg[6]);
-
-  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;
-      lambda[i][j] = lambda_one;
-      cut_lj[i][j] = cut_lj_one;
-      cut_coul[i][j] = cut_coul_one;
-      setflag[i][j] = 1;
-      count++;
-    }
-  }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
-}
-
-/* ----------------------------------------------------------------------
-   init specific to this pair style
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulCutSoft::init_style()
-{
-  if (!atom->q_flag)
-    error->all(FLERR,"Pair style lj/cut/coul/cut/soft requires atom attribute q");
-
-  neighbor->request(this,instance_me);
-}
-
-/* ----------------------------------------------------------------------
-   init for one type pair i,j and corresponding j,i
-------------------------------------------------------------------------- */
-
-double PairLJCutCoulCutSoft::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]);
-    if (lambda[i][i] != lambda[j][j])
-      error->all(FLERR,"Pair lj/cut/coul/cut/soft different lambda values in mix");
-    lambda[i][j] = lambda[i][i];
-    cut_lj[i][j] = mix_distance(cut_lj[i][i],cut_lj[j][j]);
-    cut_coul[i][j] = mix_distance(cut_coul[i][i],cut_coul[j][j]);
-  }
-
-  double cut = MAX(cut_lj[i][j],cut_coul[i][j]);
-  cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j];
-  cut_coulsq[i][j] = cut_coul[i][j] * cut_coul[i][j];
-
-  lj1[i][j] = pow(lambda[i][j], nlambda);
-  lj2[i][j] = pow(sigma[i][j], 6.0);
-  lj3[i][j] = alphalj * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]);
-  lj4[i][j] = alphac  * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]);
-
-  if (offset_flag) {
-    double denlj = lj3[i][j] + pow(cut_lj[i][j] / sigma[i][j], 6.0);
-    offset[i][j] = lj1[i][j] * 4.0 * epsilon[i][j] * (1.0/(denlj*denlj) - 1.0/denlj);
-  } else offset[i][j] = 0.0;
-
-  epsilon[j][i] = epsilon[i][j];
-  sigma[j][i] = sigma[i][j];
-  lambda[j][i] = lambda[i][j];
-  cut_ljsq[j][i] = cut_ljsq[i][j];
-  cut_coulsq[j][i] = cut_coulsq[i][j];
-  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]* lj1[i][j] * epsilon[i][j] *
-      sig6 * (sig6 - 3.0*rc6) / (9.0*rc9);
-    ptail_ij = 16.0*MY_PI*all[0]*all[1]* lj1[i][j] * epsilon[i][j] *
-      sig6 * (2.0*sig6 - 3.0*rc6) / (9.0*rc9);
-  }
-
-  return cut;
-}
-
-/* ----------------------------------------------------------------------
-  proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulCutSoft::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(&lambda[i][j],sizeof(double),1,fp);
-        fwrite(&cut_lj[i][j],sizeof(double),1,fp);
-        fwrite(&cut_coul[i][j],sizeof(double),1,fp);
-      }
-    }
-}
-
-/* ----------------------------------------------------------------------
-  proc 0 reads from restart file, bcasts
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulCutSoft::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(&lambda[i][j],sizeof(double),1,fp);
-          fread(&cut_lj[i][j],sizeof(double),1,fp);
-          fread(&cut_coul[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(&lambda[i][j],1,MPI_DOUBLE,0,world);
-        MPI_Bcast(&cut_lj[i][j],1,MPI_DOUBLE,0,world);
-        MPI_Bcast(&cut_coul[i][j],1,MPI_DOUBLE,0,world);
-      }
-    }
-}
-
-/* ----------------------------------------------------------------------
-  proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulCutSoft::write_restart_settings(FILE *fp)
-{
-  fwrite(&nlambda,sizeof(double),1,fp);
-  fwrite(&alphalj,sizeof(double),1,fp);
-  fwrite(&alphac,sizeof(double),1,fp);
-
-  fwrite(&cut_lj_global,sizeof(double),1,fp);
-  fwrite(&cut_coul_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 PairLJCutCoulCutSoft::read_restart_settings(FILE *fp)
-{
-  if (comm->me == 0) {
-    fread(&nlambda,sizeof(double),1,fp);
-    fread(&alphalj,sizeof(double),1,fp);
-    fread(&alphac,sizeof(double),1,fp);
-
-    fread(&cut_lj_global,sizeof(double),1,fp);
-    fread(&cut_coul_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(&nlambda,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&alphalj,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&alphac,1,MPI_DOUBLE,0,world);
-
-  MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&cut_coul_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 PairLJCutCoulCutSoft::write_data(FILE *fp)
-{
-  for (int i = 1; i <= atom->ntypes; i++)
-    fprintf(fp,"%d %g %g %g\n",i,epsilon[i][i],sigma[i][i],lambda[i][i]);
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes all pairs to data file
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulCutSoft::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 %g\n",i,j,epsilon[i][j],sigma[i][j],
-              lambda[i][j],cut_lj[i][j]);
-}
-
-/* ---------------------------------------------------------------------- */
-
-double PairLJCutCoulCutSoft::single(int i, int j, int itype, int jtype,
-                                  double rsq,
-                                  double factor_coul, double factor_lj,
-                                  double &fforce)
-{
-  double forcecoul,forcelj,phicoul,philj;
-  double denc, denlj, r4sig6;
-
-  if (rsq < cut_coulsq[itype][jtype]) {
-    denc = sqrt(lj4[itype][jtype] + rsq);
-    forcecoul = force->qqrd2e * lj1[itype][jtype] * atom->q[i]*atom->q[j] /
-      (denc*denc*denc);
-  } else forcecoul = 0.0;
-  if (rsq < cut_ljsq[itype][jtype]) {
-    r4sig6 = rsq*rsq / lj2[itype][jtype];
-    denlj = lj3[itype][jtype] + rsq*r4sig6;
-    forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-      (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-  } else forcelj = 0.0;
-  fforce = factor_coul*forcecoul + factor_lj*forcelj;
-
-  double eng = 0.0;
-  if (rsq < cut_coulsq[itype][jtype]) {
-    phicoul = force->qqrd2e * lj1[itype][jtype] * atom->q[i]*atom->q[j] / denc;
-    eng += factor_coul*phicoul;
-  }
-  if (rsq < cut_ljsq[itype][jtype]) {
-    philj = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
-      (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
-    eng += factor_lj*philj;
-  }
-
-  return eng;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void *PairLJCutCoulCutSoft::extract(const char *str, int &dim)
-{
-  dim = 0;
-  if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
-  dim = 2;
-  if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
-  if (strcmp(str,"sigma") == 0) return (void *) sigma;
-  if (strcmp(str,"lambda") == 0) return (void *) lambda;
-  return NULL;
-}
+/* ----------------------------------------------------------------------
+   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.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "pair_lj_cut_coul_cut_soft.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+/* ---------------------------------------------------------------------- */
+
+PairLJCutCoulCutSoft::PairLJCutCoulCutSoft(LAMMPS *lmp) : Pair(lmp)
+{
+  writedata = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairLJCutCoulCutSoft::~PairLJCutCoulCutSoft()
+{
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(cut_lj);
+    memory->destroy(cut_ljsq);
+    memory->destroy(cut_coul);
+    memory->destroy(cut_coulsq);
+    memory->destroy(epsilon);
+    memory->destroy(sigma);
+    memory->destroy(lambda);
+    memory->destroy(lj1);
+    memory->destroy(lj2);
+    memory->destroy(lj3);
+    memory->destroy(lj4);
+    memory->destroy(offset);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJCutCoulCutSoft::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,forcecoul,forcelj,factor_coul,factor_lj;
+  double denc, denlj, r4sig6;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = 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_coul = force->special_coul;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+  double qqrd2e = force->qqrd2e;
+
+  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];
+
+    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]) {
+
+        if (rsq < cut_coulsq[itype][jtype]) {
+          denc = sqrt(lj4[itype][jtype] + rsq);
+          forcecoul = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / (denc*denc*denc);
+        } else forcecoul = 0.0;
+        
+        if (rsq < cut_ljsq[itype][jtype]) {
+          r4sig6 = rsq*rsq / lj2[itype][jtype];
+          denlj = lj3[itype][jtype] + rsq*r4sig6;
+          forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+            (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+        } else forcelj = 0.0;
+
+        fpair = factor_coul*forcecoul + factor_lj*forcelj;
+
+        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_coulsq[itype][jtype])
+            ecoul = factor_coul * qqrd2e * lj1[itype][jtype] * qtmp*q[j] / denc;
+          else ecoul = 0.0;
+          if (rsq < cut_ljsq[itype][jtype]) {
+            evdwl = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
+              (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
+            evdwl *= factor_lj;
+          } else evdwl = 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 PairLJCutCoulCutSoft::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_lj");
+  memory->create(cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  memory->create(cut_coul,n+1,n+1,"pair:cut_coul");
+  memory->create(cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+  memory->create(epsilon,n+1,n+1,"pair:epsilon");
+  memory->create(sigma,n+1,n+1,"pair:sigma");
+  memory->create(lambda,n+1,n+1,"pair:lambda");
+  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 PairLJCutCoulCutSoft::settings(int narg, char **arg)
+{
+  if (narg < 4 || narg > 5) error->all(FLERR,"Illegal pair_style command");
+
+  nlambda = force->numeric(FLERR,arg[0]);
+  alphalj = force->numeric(FLERR,arg[1]);
+  alphac  = force->numeric(FLERR,arg[2]);
+
+  cut_lj_global = force->numeric(FLERR,arg[3]);
+  if (narg == 4) cut_coul_global = cut_lj_global;
+  else cut_coul_global = force->numeric(FLERR,arg[4]);
+
+  // reset cutoffs that have been explicitly set
+
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++)
+      for (j = i+1; j <= atom->ntypes; j++)
+        if (setflag[i][j]) {
+          cut_lj[i][j] = cut_lj_global;
+          cut_coul[i][j] = cut_coul_global;
+        }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulCutSoft::coeff(int narg, char **arg)
+{
+  if (narg < 5 || narg > 7) 
+    error->all(FLERR,"Incorrect args for pair coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi,jlo,jhi;
+  force->bounds(arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(arg[1],atom->ntypes,jlo,jhi);
+
+  double epsilon_one = force->numeric(FLERR,arg[2]);
+  double sigma_one = force->numeric(FLERR,arg[3]);
+  double lambda_one = force->numeric(FLERR,arg[4]);
+
+  double cut_lj_one = cut_lj_global;
+  double cut_coul_one = cut_coul_global;
+  if (narg >= 6) cut_coul_one = cut_lj_one = force->numeric(FLERR,arg[5]);
+  if (narg == 7) cut_coul_one = force->numeric(FLERR,arg[6]);
+
+  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;
+      lambda[i][j] = lambda_one;
+      cut_lj[i][j] = cut_lj_one;
+      cut_coul[i][j] = cut_coul_one;
+      setflag[i][j] = 1;
+      count++;
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulCutSoft::init_style()
+{
+  if (!atom->q_flag)
+    error->all(FLERR,"Pair style lj/cut/coul/cut/soft requires atom attribute q");
+
+  neighbor->request(this,instance_me);
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairLJCutCoulCutSoft::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]);
+    if (lambda[i][i] != lambda[j][j])
+      error->all(FLERR,"Pair lj/cut/coul/cut/soft different lambda values in mix");
+    lambda[i][j] = lambda[i][i];
+    cut_lj[i][j] = mix_distance(cut_lj[i][i],cut_lj[j][j]);
+    cut_coul[i][j] = mix_distance(cut_coul[i][i],cut_coul[j][j]);
+  }
+
+  double cut = MAX(cut_lj[i][j],cut_coul[i][j]);
+  cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j];
+  cut_coulsq[i][j] = cut_coul[i][j] * cut_coul[i][j];
+
+  lj1[i][j] = pow(lambda[i][j], nlambda);
+  lj2[i][j] = pow(sigma[i][j], 6.0);
+  lj3[i][j] = alphalj * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]);
+  lj4[i][j] = alphac  * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]);
+
+  if (offset_flag) {
+    double denlj = lj3[i][j] + pow(cut_lj[i][j] / sigma[i][j], 6.0);
+    offset[i][j] = lj1[i][j] * 4.0 * epsilon[i][j] * (1.0/(denlj*denlj) - 1.0/denlj);
+  } else offset[i][j] = 0.0;
+
+  epsilon[j][i] = epsilon[i][j];
+  sigma[j][i] = sigma[i][j];
+  lambda[j][i] = lambda[i][j];
+  cut_ljsq[j][i] = cut_ljsq[i][j];
+  cut_coulsq[j][i] = cut_coulsq[i][j];
+  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]* lj1[i][j] * epsilon[i][j] *
+      sig6 * (sig6 - 3.0*rc6) / (9.0*rc9);
+    ptail_ij = 16.0*MY_PI*all[0]*all[1]* lj1[i][j] * epsilon[i][j] *
+      sig6 * (2.0*sig6 - 3.0*rc6) / (9.0*rc9);
+  }
+
+  return cut;
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulCutSoft::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(&lambda[i][j],sizeof(double),1,fp);
+        fwrite(&cut_lj[i][j],sizeof(double),1,fp);
+        fwrite(&cut_coul[i][j],sizeof(double),1,fp);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulCutSoft::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(&lambda[i][j],sizeof(double),1,fp);
+          fread(&cut_lj[i][j],sizeof(double),1,fp);
+          fread(&cut_coul[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(&lambda[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut_lj[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut_coul[i][j],1,MPI_DOUBLE,0,world);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulCutSoft::write_restart_settings(FILE *fp)
+{
+  fwrite(&nlambda,sizeof(double),1,fp);
+  fwrite(&alphalj,sizeof(double),1,fp);
+  fwrite(&alphac,sizeof(double),1,fp);
+
+  fwrite(&cut_lj_global,sizeof(double),1,fp);
+  fwrite(&cut_coul_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 PairLJCutCoulCutSoft::read_restart_settings(FILE *fp)
+{
+  if (comm->me == 0) {
+    fread(&nlambda,sizeof(double),1,fp);
+    fread(&alphalj,sizeof(double),1,fp);
+    fread(&alphac,sizeof(double),1,fp);
+
+    fread(&cut_lj_global,sizeof(double),1,fp);
+    fread(&cut_coul_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(&nlambda,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&alphalj,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&alphac,1,MPI_DOUBLE,0,world);
+
+  MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&cut_coul_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 PairLJCutCoulCutSoft::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    fprintf(fp,"%d %g %g %g\n",i,epsilon[i][i],sigma[i][i],lambda[i][i]);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulCutSoft::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 %g\n",i,j,epsilon[i][j],sigma[i][j],
+              lambda[i][j],cut_lj[i][j]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairLJCutCoulCutSoft::single(int i, int j, int itype, int jtype,
+                                  double rsq,
+                                  double factor_coul, double factor_lj,
+                                  double &fforce)
+{
+  double forcecoul,forcelj,phicoul,philj;
+  double denc, denlj, r4sig6;
+
+  if (rsq < cut_coulsq[itype][jtype]) {
+    denc = sqrt(lj4[itype][jtype] + rsq);
+    forcecoul = force->qqrd2e * lj1[itype][jtype] * atom->q[i]*atom->q[j] /
+      (denc*denc*denc);
+  } else forcecoul = 0.0;
+  if (rsq < cut_ljsq[itype][jtype]) {
+    r4sig6 = rsq*rsq / lj2[itype][jtype];
+    denlj = lj3[itype][jtype] + rsq*r4sig6;
+    forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+      (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+  } else forcelj = 0.0;
+  fforce = factor_coul*forcecoul + factor_lj*forcelj;
+
+  double eng = 0.0;
+  if (rsq < cut_coulsq[itype][jtype]) {
+    phicoul = force->qqrd2e * lj1[itype][jtype] * atom->q[i]*atom->q[j] / denc;
+    eng += factor_coul*phicoul;
+  }
+  if (rsq < cut_ljsq[itype][jtype]) {
+    philj = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
+      (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
+    eng += factor_lj*philj;
+  }
+
+  return eng;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *PairLJCutCoulCutSoft::extract(const char *str, int &dim)
+{
+  dim = 0;
+  if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
+  dim = 2;
+  if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
+  if (strcmp(str,"sigma") == 0) return (void *) sigma;
+  if (strcmp(str,"lambda") == 0) return (void *) lambda;
+  return NULL;
+}
diff --git a/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp b/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp
index 570e55b501..a9f3e1d683 100644
--- a/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp
+++ b/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp
@@ -1,955 +1,955 @@
-/* ----------------------------------------------------------------------
-   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: Paul Crozier (SNL)
-   Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS)
-------------------------------------------------------------------------- */
-
-#include "math.h"
-#include "stdio.h"
-#include "stdlib.h"
-#include "string.h"
-#include "pair_lj_cut_coul_long_soft.h"
-#include "atom.h"
-#include "comm.h"
-#include "force.h"
-#include "kspace.h"
-#include "update.h"
-#include "integrate.h"
-#include "respa.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "neigh_request.h"
-#include "math_const.h"
-#include "memory.h"
-#include "error.h"
-
-using namespace LAMMPS_NS;
-using namespace MathConst;
-
-#define EWALD_F   1.12837917
-#define EWALD_P   0.3275911
-#define A1        0.254829592
-#define A2       -0.284496736
-#define A3        1.421413741
-#define A4       -1.453152027
-#define A5        1.061405429
-
-/* ---------------------------------------------------------------------- */
-
-PairLJCutCoulLongSoft::PairLJCutCoulLongSoft(LAMMPS *lmp) : Pair(lmp)
-{
-  ewaldflag = pppmflag = 1;
-  respa_enable = 1;
-  writedata = 1;
-  qdist = 0.0;
-}
-
-/* ---------------------------------------------------------------------- */
-
-PairLJCutCoulLongSoft::~PairLJCutCoulLongSoft()
-{
-  if (allocated) {
-    memory->destroy(setflag);
-    memory->destroy(cutsq);
-
-    memory->destroy(cut_lj);
-    memory->destroy(cut_ljsq);
-    memory->destroy(epsilon);
-    memory->destroy(sigma);
-    memory->destroy(lambda);
-    memory->destroy(lj1);
-    memory->destroy(lj2);
-    memory->destroy(lj3);
-    memory->destroy(lj4);
-    memory->destroy(offset);
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairLJCutCoulLongSoft::compute(int eflag, int vflag)
-{
-  int i,ii,j,jj,inum,jnum,itype,jtype;
-  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
-  double r,rsq,forcecoul,forcelj,factor_coul,factor_lj;
-  double grij,expm2,prefactor,t,erfc;
-  double denc, denlj, r4sig6;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  evdwl = 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_coul = force->special_coul;
-  double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
-  double qqrd2e = force->qqrd2e;
-
-  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];
-
-    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]) {
-
-        if (rsq < cut_coulsq) {
-          r = sqrt(rsq);
-          grij = g_ewald * r;
-          expm2 = exp(-grij*grij);
-          t = 1.0 / (1.0 + EWALD_P*grij);
-          erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
-          
-          denc = sqrt(lj4[itype][jtype] + rsq);
-          prefactor = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / (denc*denc*denc);
-          
-          forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
-          if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
-        } else forcecoul = 0.0;
-
-        if (rsq < cut_ljsq[itype][jtype]) {
-          r4sig6 = rsq*rsq / lj2[itype][jtype];
-          denlj = lj3[itype][jtype] + rsq*r4sig6;
-          forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-            (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-        } else forcelj = 0.0;
-
-        fpair = forcecoul + factor_lj*forcelj;
-
-        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_coulsq) {
-            prefactor = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / denc;
-            ecoul = prefactor*erfc;
-            if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
-          } else ecoul = 0.0;
-
-          if (rsq < cut_ljsq[itype][jtype]) {
-            evdwl = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
-              (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
-            evdwl *= factor_lj;
-          } else evdwl = 0.0;
-        }
-
-        if (evflag) ev_tally(i,j,nlocal,newton_pair,
-                             evdwl,ecoul,fpair,delx,dely,delz);
-      }
-    }
-  }
-
-  if (vflag_fdotr) virial_fdotr_compute();
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairLJCutCoulLongSoft::compute_inner()
-{
-  int i,j,ii,jj,inum,jnum,itype,jtype;
-  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,fpair;
-  double rsq,forcecoul,forcelj,factor_coul,factor_lj;
-  double rsw;
-  double denc, denlj, r4sig6;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  double **x = atom->x;
-  double **f = atom->f;
-  double *q = atom->q;
-  int *type = atom->type;
-  int nlocal = atom->nlocal;
-  double *special_coul = force->special_coul;
-  double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
-  double qqrd2e = force->qqrd2e;
-
-  inum = listinner->inum;
-  ilist = listinner->ilist;
-  numneigh = listinner->numneigh;
-  firstneigh = listinner->firstneigh;
-
-  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];
-    qtmp = q[i];
-    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)];
-      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;
-
-      if (rsq < cut_out_off_sq) {
-        jtype = type[j];
-
-        denc = sqrt(lj4[itype][jtype] + rsq);
-        forcecoul = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / (denc*denc*denc);
-        if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*forcecoul;
-
-        if (rsq < cut_ljsq[itype][jtype]) {
-          r4sig6 = rsq*rsq / lj2[itype][jtype];
-          denlj = lj3[itype][jtype] + rsq*r4sig6;
-          forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-            (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-        } else forcelj = 0.0;
-
-        fpair = forcecoul + factor_lj*forcelj;
-
-        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 PairLJCutCoulLongSoft::compute_middle()
-{
-  int i,j,ii,jj,inum,jnum,itype,jtype;
-  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,fpair;
-  double rsq,forcecoul,forcelj,factor_coul,factor_lj;
-  double rsw;
-  double denc, denlj, r4sig6;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  double **x = atom->x;
-  double **f = atom->f;
-  double *q = atom->q;
-  int *type = atom->type;
-  int nlocal = atom->nlocal;
-  double *special_coul = force->special_coul;
-  double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
-  double qqrd2e = force->qqrd2e;
-
-  inum = listmiddle->inum;
-  ilist = listmiddle->ilist;
-  numneigh = listmiddle->numneigh;
-  firstneigh = listmiddle->firstneigh;
-
-  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];
-    qtmp = q[i];
-    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)];
-      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;
-
-      if (rsq < cut_out_off_sq && rsq > cut_in_off_sq) {
-        jtype = type[j];
-
-        denc = sqrt(lj4[itype][jtype] + rsq);
-        forcecoul = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / (denc*denc*denc);
-        if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*forcecoul;
-
-        if (rsq < cut_ljsq[itype][jtype]) {
-          r4sig6 = rsq*rsq / lj2[itype][jtype];
-          denlj = lj3[itype][jtype] + rsq*r4sig6;
-          forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-            (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-        } else forcelj = 0.0;
-
-        fpair = forcecoul + factor_lj*forcelj;
-
-        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 PairLJCutCoulLongSoft::compute_outer(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 r,rsq,forcecoul,forcelj,factor_coul,factor_lj;
-  double grij,expm2,fprefactor,eprefactor,t,erfc;
-  double rsw;
-  double denc, denlj, r4sig6;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  evdwl = ecoul = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = 0;
-
-  double **x = atom->x;
-  double **f = atom->f;
-  double *q = atom->q;
-  int *type = atom->type;
-  int nlocal = atom->nlocal;
-  double *special_coul = force->special_coul;
-  double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
-  double qqrd2e = force->qqrd2e;
-
-  inum = listouter->inum;
-  ilist = listouter->ilist;
-  numneigh = listouter->numneigh;
-  firstneigh = listouter->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];
-    qtmp = q[i];
-    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)];
-      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]) {
-
-        if (rsq < cut_coulsq) {
-          r = sqrt(rsq);
-          grij = g_ewald * r;
-          expm2 = exp(-grij*grij);
-          t = 1.0 / (1.0 + EWALD_P*grij);
-          erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
-          
-          denc = sqrt(lj4[itype][jtype] + rsq);
-          fprefactor = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / (denc*denc*denc);
-          
-          forcecoul = fprefactor * (erfc + EWALD_F*grij*expm2 - 1.0);
-
-          if (rsq > cut_in_off_sq) {
-            if (rsq < cut_in_on_sq) {
-              rsw = (r - cut_in_off)/cut_in_diff;
-              forcecoul += fprefactor*rsw*rsw*(3.0 - 2.0*rsw);
-              if (factor_coul < 1.0)
-                forcecoul -=
-                  (1.0-factor_coul)*fprefactor*rsw*rsw*(3.0 - 2.0*rsw);
-            } else {
-              forcecoul += fprefactor;
-              if (factor_coul < 1.0)
-                forcecoul -= (1.0-factor_coul)*fprefactor;
-            }
-          }
-        } else forcecoul = 0.0;
-
-        if (rsq < cut_ljsq[itype][jtype] && rsq > cut_in_off_sq) {
-          r4sig6 = rsq*rsq / lj2[itype][jtype];
-          denlj = lj3[itype][jtype] + rsq*r4sig6;
-          forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-            (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-          if (rsq < cut_in_on_sq) {
-            rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
-            forcelj *= rsw*rsw*(3.0 - 2.0*rsw);
-          }
-        } else forcelj = 0.0;
-
-        fpair = forcecoul + forcelj;
-
-        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_coulsq) {
-            eprefactor = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / denc;
-            ecoul = eprefactor*erfc;
-            if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*eprefactor;
-          } else ecoul = 0.0;
-
-          if (rsq < cut_ljsq[itype][jtype]) {
-            evdwl = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
-              (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
-            evdwl *= factor_lj;
-          } else evdwl = 0.0;
-        }
-
-        if (vflag) {
-          if (rsq < cut_coulsq) {
-            forcecoul = fprefactor * (erfc + EWALD_F*grij*expm2);
-            if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*fprefactor;
-          } else forcecoul = 0.0;
-
-          if (rsq <= cut_in_off_sq) {
-            r4sig6 = rsq*rsq / lj2[itype][jtype];
-            denlj = lj3[itype][jtype] + rsq*r4sig6;
-            forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-              (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-          } else if (rsq < cut_in_on_sq) {
-            forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-              (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-          }
-          fpair = forcecoul + factor_lj*forcelj;
-        }
-
-        if (evflag) ev_tally(i,j,nlocal,newton_pair,
-                             evdwl,ecoul,fpair,delx,dely,delz);
-      }
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   allocate all arrays
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulLongSoft::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_lj");
-  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(lambda,n+1,n+1,"pair:lambda");
-  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 PairLJCutCoulLongSoft::settings(int narg, char **arg)
-{
- if (narg < 4 || narg > 5) error->all(FLERR,"Illegal pair_style command");
-
-  nlambda = force->numeric(FLERR,arg[0]);
-  alphalj = force->numeric(FLERR,arg[1]);
-  alphac  = force->numeric(FLERR,arg[2]);
-
-  cut_lj_global = force->numeric(FLERR,arg[3]);
-  if (narg == 4) cut_coul = cut_lj_global;
-  else cut_coul = force->numeric(FLERR,arg[4]);
-
-  // reset cutoffs that have been explicitly set
-
-  if (allocated) {
-    int i,j;
-    for (i = 1; i <= atom->ntypes; i++)
-      for (j = i+1; j <= atom->ntypes; j++)
-        if (setflag[i][j]) cut_lj[i][j] = cut_lj_global;
-  }
-}
-
-/* ----------------------------------------------------------------------
-   set coeffs for one or more type pairs
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulLongSoft::coeff(int narg, char **arg)
-{
-  if (narg < 5 || narg > 6)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-  if (!allocated) allocate();
-
-  int ilo,ihi,jlo,jhi;
-  force->bounds(arg[0],atom->ntypes,ilo,ihi);
-  force->bounds(arg[1],atom->ntypes,jlo,jhi);
-
-  double epsilon_one = force->numeric(FLERR,arg[2]);
-  double sigma_one = force->numeric(FLERR,arg[3]);
-  double lambda_one = force->numeric(FLERR,arg[4]);
-
-  double cut_lj_one = cut_lj_global;
-  if (narg == 6) cut_lj_one = force->numeric(FLERR,arg[5]);
-
-  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;
-      lambda[i][j] = lambda_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 PairLJCutCoulLongSoft::init_style()
-{
-  if (!atom->q_flag)
-    error->all(FLERR,"Pair style lj/cut/coul/long/soft requires atom attribute q");
-
-  // request regular or rRESPA neighbor lists
-
-  int irequest;
-
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
-    int respa = 0;
-    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
-    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
-
-    if (respa == 0) irequest = neighbor->request(this,instance_me);
-    else if (respa == 1) {
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 1;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 3;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respaouter = 1;
-    } else {
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 1;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 2;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respamiddle = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 3;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respaouter = 1;
-    }
-
-  } else irequest = neighbor->request(this,instance_me);
-
-  cut_coulsq = cut_coul * cut_coul;
-
-  // 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;
-
-  // insure use of KSpace long-range solver, set g_ewald
-
-  if (force->kspace == NULL)
-    error->all(FLERR,"Pair style requires a KSpace style");
-  g_ewald = force->kspace->g_ewald;
-}
-
-/* ----------------------------------------------------------------------
-   neighbor callback to inform pair style of neighbor list to use
-   regular or rRESPA
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulLongSoft::init_list(int id, NeighList *ptr)
-{
-  if (id == 0) list = ptr;
-  else if (id == 1) listinner = ptr;
-  else if (id == 2) listmiddle = ptr;
-  else if (id == 3) listouter = ptr;
-}
-
-/* ----------------------------------------------------------------------
-   init for one type pair i,j and corresponding j,i
-------------------------------------------------------------------------- */
-
-double PairLJCutCoulLongSoft::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]);
-    if (lambda[i][i] != lambda[j][j])
-      error->all(FLERR,"Pair lj/cut/coul/long/soft different lambda values in mix");
-    lambda[i][j] = lambda[i][i];
-    cut_lj[i][j] = mix_distance(cut_lj[i][i],cut_lj[j][j]);
-  }
-
-  // include TIP4P qdist in full cutoff, qdist = 0.0 if not TIP4P
-
-  double cut = MAX(cut_lj[i][j],cut_coul+2.0*qdist);
-  cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j];
-
-  lj1[i][j] = pow(lambda[i][j], nlambda);
-  lj2[i][j] = pow(sigma[i][j], 6.0);
-  lj3[i][j] = alphalj * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]);
-  lj4[i][j] = alphac  * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]);
-
-  if (offset_flag) {
-    double denlj = lj3[i][j] + pow(cut_lj[i][j] / sigma[i][j], 6.0);
-    offset[i][j] = lj1[i][j] * 4.0 * epsilon[i][j] * (1.0/(denlj*denlj) - 1.0/denlj);
-  } else offset[i][j] = 0.0;
-
-  epsilon[j][i] = epsilon[i][j];
-  sigma[j][i] = sigma[i][j];
-  lambda[j][i] = lambda[i][j];
-  cut_ljsq[j][i] = cut_ljsq[i][j];
-  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 && MIN(cut_lj[i][j],cut_coul) < 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 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]* lj1[i][j] * epsilon[i][j] *
-      sig6 * (sig6 - 3.0*rc6) / (9.0*rc9);
-    ptail_ij = 16.0*MY_PI*all[0]*all[1]* lj1[i][j] * epsilon[i][j] *
-      sig6 * (2.0*sig6 - 3.0*rc6) / (9.0*rc9);
-  }
-
-  return cut;
-}
-
-/* ----------------------------------------------------------------------
-  proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulLongSoft::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(&lambda[i][j],sizeof(double),1,fp);
-        fwrite(&cut_lj[i][j],sizeof(double),1,fp);
-      }
-    }
-}
-
-/* ----------------------------------------------------------------------
-  proc 0 reads from restart file, bcasts
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulLongSoft::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(&lambda[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(&lambda[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 PairLJCutCoulLongSoft::write_restart_settings(FILE *fp)
-{
-  fwrite(&nlambda,sizeof(double),1,fp);
-  fwrite(&alphalj,sizeof(double),1,fp);
-  fwrite(&alphac,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 PairLJCutCoulLongSoft::read_restart_settings(FILE *fp)
-{
-  if (comm->me == 0) {
-    fread(&nlambda,sizeof(double),1,fp);
-    fread(&alphalj,sizeof(double),1,fp);
-    fread(&alphac,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(&nlambda,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&alphalj,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&alphac,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 PairLJCutCoulLongSoft::write_data(FILE *fp)
-{
-  for (int i = 1; i <= atom->ntypes; i++)
-    fprintf(fp,"%d %g %g %g\n",i,epsilon[i][i],sigma[i][i],lambda[i][i]);
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes all pairs to data file
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulLongSoft::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 %g\n",i,j,epsilon[i][j],sigma[i][j],
-              lambda[i][j],cut_lj[i][j]);
-}
-
-/* ---------------------------------------------------------------------- */
-
-double PairLJCutCoulLongSoft::single(int i, int j, int itype, int jtype,
-                                 double rsq,
-                                 double factor_coul, double factor_lj,
-                                 double &fforce)
-{
-  double r,grij,expm2,t,erfc,prefactor;
-  double forcecoul,forcelj,phicoul,philj;
-  double denc, denlj, r4sig6;
-
-  if (rsq < cut_coulsq) {
-    r = sqrt(rsq);
-    grij = g_ewald * r;
-    expm2 = exp(-grij*grij);
-    t = 1.0 / (1.0 + EWALD_P*grij);
-    erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
-    
-    denc = sqrt(lj4[itype][jtype] + rsq);
-    prefactor = force->qqrd2e * lj1[itype][jtype] * atom->q[i]*atom->q[j] /
-      (denc*denc*denc);
-    
-    forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
-    if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
-  } else forcecoul = 0.0;
-
-  if (rsq < cut_ljsq[itype][jtype]) {
-    r4sig6 = rsq*rsq / lj2[itype][jtype];
-    denlj = lj3[itype][jtype] + rsq*r4sig6;
-    forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-      (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-  } else forcelj = 0.0;
-
-  fforce = forcecoul + factor_lj*forcelj;
-
-  double eng = 0.0;
-  if (rsq < cut_coulsq) {
-    prefactor = force->qqrd2e * lj1[itype][jtype] * atom->q[i]*atom->q[j] / denc;
-    phicoul = prefactor*erfc;
-    if (factor_coul < 1.0) phicoul -= (1.0-factor_coul)*prefactor;
-    eng += phicoul;
-  }
-
-  if (rsq < cut_ljsq[itype][jtype]) {
-    philj = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
-      (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
-    eng += factor_lj*philj;
-  }
-
-  return eng;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void *PairLJCutCoulLongSoft::extract(const char *str, int &dim)
-{
-  dim = 0;
-  if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
-  dim = 2;
-  if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
-  if (strcmp(str,"sigma") == 0) return (void *) sigma;
-  if (strcmp(str,"lambda") == 0) return (void *) lambda;
-  return NULL;
-}
+/* ----------------------------------------------------------------------
+   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: Paul Crozier (SNL)
+   Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "pair_lj_cut_coul_long_soft.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "kspace.h"
+#include "update.h"
+#include "integrate.h"
+#include "respa.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define EWALD_F   1.12837917
+#define EWALD_P   0.3275911
+#define A1        0.254829592
+#define A2       -0.284496736
+#define A3        1.421413741
+#define A4       -1.453152027
+#define A5        1.061405429
+
+/* ---------------------------------------------------------------------- */
+
+PairLJCutCoulLongSoft::PairLJCutCoulLongSoft(LAMMPS *lmp) : Pair(lmp)
+{
+  ewaldflag = pppmflag = 1;
+  respa_enable = 1;
+  writedata = 1;
+  qdist = 0.0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairLJCutCoulLongSoft::~PairLJCutCoulLongSoft()
+{
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(cut_lj);
+    memory->destroy(cut_ljsq);
+    memory->destroy(epsilon);
+    memory->destroy(sigma);
+    memory->destroy(lambda);
+    memory->destroy(lj1);
+    memory->destroy(lj2);
+    memory->destroy(lj3);
+    memory->destroy(lj4);
+    memory->destroy(offset);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJCutCoulLongSoft::compute(int eflag, int vflag)
+{
+  int i,ii,j,jj,inum,jnum,itype,jtype;
+  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
+  double r,rsq,forcecoul,forcelj,factor_coul,factor_lj;
+  double grij,expm2,prefactor,t,erfc;
+  double denc, denlj, r4sig6;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = 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_coul = force->special_coul;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+  double qqrd2e = force->qqrd2e;
+
+  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];
+
+    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]) {
+
+        if (rsq < cut_coulsq) {
+          r = sqrt(rsq);
+          grij = g_ewald * r;
+          expm2 = exp(-grij*grij);
+          t = 1.0 / (1.0 + EWALD_P*grij);
+          erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+          
+          denc = sqrt(lj4[itype][jtype] + rsq);
+          prefactor = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / (denc*denc*denc);
+          
+          forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
+          if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
+        } else forcecoul = 0.0;
+
+        if (rsq < cut_ljsq[itype][jtype]) {
+          r4sig6 = rsq*rsq / lj2[itype][jtype];
+          denlj = lj3[itype][jtype] + rsq*r4sig6;
+          forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+            (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+        } else forcelj = 0.0;
+
+        fpair = forcecoul + factor_lj*forcelj;
+
+        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_coulsq) {
+            prefactor = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / denc;
+            ecoul = prefactor*erfc;
+            if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
+          } else ecoul = 0.0;
+
+          if (rsq < cut_ljsq[itype][jtype]) {
+            evdwl = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
+              (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
+            evdwl *= factor_lj;
+          } else evdwl = 0.0;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                             evdwl,ecoul,fpair,delx,dely,delz);
+      }
+    }
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJCutCoulLongSoft::compute_inner()
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,fpair;
+  double rsq,forcecoul,forcelj,factor_coul,factor_lj;
+  double rsw;
+  double denc, denlj, r4sig6;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  double *q = atom->q;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_coul = force->special_coul;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+  double qqrd2e = force->qqrd2e;
+
+  inum = listinner->inum;
+  ilist = listinner->ilist;
+  numneigh = listinner->numneigh;
+  firstneigh = listinner->firstneigh;
+
+  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];
+    qtmp = q[i];
+    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)];
+      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;
+
+      if (rsq < cut_out_off_sq) {
+        jtype = type[j];
+
+        denc = sqrt(lj4[itype][jtype] + rsq);
+        forcecoul = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / (denc*denc*denc);
+        if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*forcecoul;
+
+        if (rsq < cut_ljsq[itype][jtype]) {
+          r4sig6 = rsq*rsq / lj2[itype][jtype];
+          denlj = lj3[itype][jtype] + rsq*r4sig6;
+          forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+            (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+        } else forcelj = 0.0;
+
+        fpair = forcecoul + factor_lj*forcelj;
+
+        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 PairLJCutCoulLongSoft::compute_middle()
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,fpair;
+  double rsq,forcecoul,forcelj,factor_coul,factor_lj;
+  double rsw;
+  double denc, denlj, r4sig6;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  double *q = atom->q;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_coul = force->special_coul;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+  double qqrd2e = force->qqrd2e;
+
+  inum = listmiddle->inum;
+  ilist = listmiddle->ilist;
+  numneigh = listmiddle->numneigh;
+  firstneigh = listmiddle->firstneigh;
+
+  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];
+    qtmp = q[i];
+    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)];
+      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;
+
+      if (rsq < cut_out_off_sq && rsq > cut_in_off_sq) {
+        jtype = type[j];
+
+        denc = sqrt(lj4[itype][jtype] + rsq);
+        forcecoul = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / (denc*denc*denc);
+        if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*forcecoul;
+
+        if (rsq < cut_ljsq[itype][jtype]) {
+          r4sig6 = rsq*rsq / lj2[itype][jtype];
+          denlj = lj3[itype][jtype] + rsq*r4sig6;
+          forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+            (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+        } else forcelj = 0.0;
+
+        fpair = forcecoul + factor_lj*forcelj;
+
+        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 PairLJCutCoulLongSoft::compute_outer(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 r,rsq,forcecoul,forcelj,factor_coul,factor_lj;
+  double grij,expm2,fprefactor,eprefactor,t,erfc;
+  double rsw;
+  double denc, denlj, r4sig6;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = ecoul = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = 0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  double *q = atom->q;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_coul = force->special_coul;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+  double qqrd2e = force->qqrd2e;
+
+  inum = listouter->inum;
+  ilist = listouter->ilist;
+  numneigh = listouter->numneigh;
+  firstneigh = listouter->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];
+    qtmp = q[i];
+    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)];
+      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]) {
+
+        if (rsq < cut_coulsq) {
+          r = sqrt(rsq);
+          grij = g_ewald * r;
+          expm2 = exp(-grij*grij);
+          t = 1.0 / (1.0 + EWALD_P*grij);
+          erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+          
+          denc = sqrt(lj4[itype][jtype] + rsq);
+          fprefactor = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / (denc*denc*denc);
+          
+          forcecoul = fprefactor * (erfc + EWALD_F*grij*expm2 - 1.0);
+
+          if (rsq > cut_in_off_sq) {
+            if (rsq < cut_in_on_sq) {
+              rsw = (r - cut_in_off)/cut_in_diff;
+              forcecoul += fprefactor*rsw*rsw*(3.0 - 2.0*rsw);
+              if (factor_coul < 1.0)
+                forcecoul -=
+                  (1.0-factor_coul)*fprefactor*rsw*rsw*(3.0 - 2.0*rsw);
+            } else {
+              forcecoul += fprefactor;
+              if (factor_coul < 1.0)
+                forcecoul -= (1.0-factor_coul)*fprefactor;
+            }
+          }
+        } else forcecoul = 0.0;
+
+        if (rsq < cut_ljsq[itype][jtype] && rsq > cut_in_off_sq) {
+          r4sig6 = rsq*rsq / lj2[itype][jtype];
+          denlj = lj3[itype][jtype] + rsq*r4sig6;
+          forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+            (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+          if (rsq < cut_in_on_sq) {
+            rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
+            forcelj *= rsw*rsw*(3.0 - 2.0*rsw);
+          }
+        } else forcelj = 0.0;
+
+        fpair = forcecoul + forcelj;
+
+        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_coulsq) {
+            eprefactor = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / denc;
+            ecoul = eprefactor*erfc;
+            if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*eprefactor;
+          } else ecoul = 0.0;
+
+          if (rsq < cut_ljsq[itype][jtype]) {
+            evdwl = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
+              (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
+            evdwl *= factor_lj;
+          } else evdwl = 0.0;
+        }
+
+        if (vflag) {
+          if (rsq < cut_coulsq) {
+            forcecoul = fprefactor * (erfc + EWALD_F*grij*expm2);
+            if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*fprefactor;
+          } else forcecoul = 0.0;
+
+          if (rsq <= cut_in_off_sq) {
+            r4sig6 = rsq*rsq / lj2[itype][jtype];
+            denlj = lj3[itype][jtype] + rsq*r4sig6;
+            forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+              (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+          } else if (rsq < cut_in_on_sq) {
+            forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+              (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+          }
+          fpair = forcecoul + factor_lj*forcelj;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                             evdwl,ecoul,fpair,delx,dely,delz);
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulLongSoft::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_lj");
+  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(lambda,n+1,n+1,"pair:lambda");
+  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 PairLJCutCoulLongSoft::settings(int narg, char **arg)
+{
+ if (narg < 4 || narg > 5) error->all(FLERR,"Illegal pair_style command");
+
+  nlambda = force->numeric(FLERR,arg[0]);
+  alphalj = force->numeric(FLERR,arg[1]);
+  alphac  = force->numeric(FLERR,arg[2]);
+
+  cut_lj_global = force->numeric(FLERR,arg[3]);
+  if (narg == 4) cut_coul = cut_lj_global;
+  else cut_coul = force->numeric(FLERR,arg[4]);
+
+  // reset cutoffs that have been explicitly set
+
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++)
+      for (j = i+1; j <= atom->ntypes; j++)
+        if (setflag[i][j]) cut_lj[i][j] = cut_lj_global;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulLongSoft::coeff(int narg, char **arg)
+{
+  if (narg < 5 || narg > 6)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi,jlo,jhi;
+  force->bounds(arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(arg[1],atom->ntypes,jlo,jhi);
+
+  double epsilon_one = force->numeric(FLERR,arg[2]);
+  double sigma_one = force->numeric(FLERR,arg[3]);
+  double lambda_one = force->numeric(FLERR,arg[4]);
+
+  double cut_lj_one = cut_lj_global;
+  if (narg == 6) cut_lj_one = force->numeric(FLERR,arg[5]);
+
+  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;
+      lambda[i][j] = lambda_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 PairLJCutCoulLongSoft::init_style()
+{
+  if (!atom->q_flag)
+    error->all(FLERR,"Pair style lj/cut/coul/long/soft requires atom attribute q");
+
+  // request regular or rRESPA neighbor lists
+
+  int irequest;
+
+  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+
+    if (respa == 0) irequest = neighbor->request(this,instance_me);
+    else if (respa == 1) {
+      irequest = neighbor->request(this,instance_me);
+      neighbor->requests[irequest]->id = 1;
+      neighbor->requests[irequest]->half = 0;
+      neighbor->requests[irequest]->respainner = 1;
+      irequest = neighbor->request(this,instance_me);
+      neighbor->requests[irequest]->id = 3;
+      neighbor->requests[irequest]->half = 0;
+      neighbor->requests[irequest]->respaouter = 1;
+    } else {
+      irequest = neighbor->request(this,instance_me);
+      neighbor->requests[irequest]->id = 1;
+      neighbor->requests[irequest]->half = 0;
+      neighbor->requests[irequest]->respainner = 1;
+      irequest = neighbor->request(this,instance_me);
+      neighbor->requests[irequest]->id = 2;
+      neighbor->requests[irequest]->half = 0;
+      neighbor->requests[irequest]->respamiddle = 1;
+      irequest = neighbor->request(this,instance_me);
+      neighbor->requests[irequest]->id = 3;
+      neighbor->requests[irequest]->half = 0;
+      neighbor->requests[irequest]->respaouter = 1;
+    }
+
+  } else irequest = neighbor->request(this,instance_me);
+
+  cut_coulsq = cut_coul * cut_coul;
+
+  // 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;
+
+  // insure use of KSpace long-range solver, set g_ewald
+
+  if (force->kspace == NULL)
+    error->all(FLERR,"Pair style requires a KSpace style");
+  g_ewald = force->kspace->g_ewald;
+}
+
+/* ----------------------------------------------------------------------
+   neighbor callback to inform pair style of neighbor list to use
+   regular or rRESPA
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulLongSoft::init_list(int id, NeighList *ptr)
+{
+  if (id == 0) list = ptr;
+  else if (id == 1) listinner = ptr;
+  else if (id == 2) listmiddle = ptr;
+  else if (id == 3) listouter = ptr;
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairLJCutCoulLongSoft::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]);
+    if (lambda[i][i] != lambda[j][j])
+      error->all(FLERR,"Pair lj/cut/coul/long/soft different lambda values in mix");
+    lambda[i][j] = lambda[i][i];
+    cut_lj[i][j] = mix_distance(cut_lj[i][i],cut_lj[j][j]);
+  }
+
+  // include TIP4P qdist in full cutoff, qdist = 0.0 if not TIP4P
+
+  double cut = MAX(cut_lj[i][j],cut_coul+2.0*qdist);
+  cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j];
+
+  lj1[i][j] = pow(lambda[i][j], nlambda);
+  lj2[i][j] = pow(sigma[i][j], 6.0);
+  lj3[i][j] = alphalj * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]);
+  lj4[i][j] = alphac  * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]);
+
+  if (offset_flag) {
+    double denlj = lj3[i][j] + pow(cut_lj[i][j] / sigma[i][j], 6.0);
+    offset[i][j] = lj1[i][j] * 4.0 * epsilon[i][j] * (1.0/(denlj*denlj) - 1.0/denlj);
+  } else offset[i][j] = 0.0;
+
+  epsilon[j][i] = epsilon[i][j];
+  sigma[j][i] = sigma[i][j];
+  lambda[j][i] = lambda[i][j];
+  cut_ljsq[j][i] = cut_ljsq[i][j];
+  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 && MIN(cut_lj[i][j],cut_coul) < 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 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]* lj1[i][j] * epsilon[i][j] *
+      sig6 * (sig6 - 3.0*rc6) / (9.0*rc9);
+    ptail_ij = 16.0*MY_PI*all[0]*all[1]* lj1[i][j] * epsilon[i][j] *
+      sig6 * (2.0*sig6 - 3.0*rc6) / (9.0*rc9);
+  }
+
+  return cut;
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulLongSoft::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(&lambda[i][j],sizeof(double),1,fp);
+        fwrite(&cut_lj[i][j],sizeof(double),1,fp);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulLongSoft::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(&lambda[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(&lambda[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 PairLJCutCoulLongSoft::write_restart_settings(FILE *fp)
+{
+  fwrite(&nlambda,sizeof(double),1,fp);
+  fwrite(&alphalj,sizeof(double),1,fp);
+  fwrite(&alphac,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 PairLJCutCoulLongSoft::read_restart_settings(FILE *fp)
+{
+  if (comm->me == 0) {
+    fread(&nlambda,sizeof(double),1,fp);
+    fread(&alphalj,sizeof(double),1,fp);
+    fread(&alphac,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(&nlambda,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&alphalj,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&alphac,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 PairLJCutCoulLongSoft::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    fprintf(fp,"%d %g %g %g\n",i,epsilon[i][i],sigma[i][i],lambda[i][i]);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulLongSoft::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 %g\n",i,j,epsilon[i][j],sigma[i][j],
+              lambda[i][j],cut_lj[i][j]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairLJCutCoulLongSoft::single(int i, int j, int itype, int jtype,
+                                 double rsq,
+                                 double factor_coul, double factor_lj,
+                                 double &fforce)
+{
+  double r,grij,expm2,t,erfc,prefactor;
+  double forcecoul,forcelj,phicoul,philj;
+  double denc, denlj, r4sig6;
+
+  if (rsq < cut_coulsq) {
+    r = sqrt(rsq);
+    grij = g_ewald * r;
+    expm2 = exp(-grij*grij);
+    t = 1.0 / (1.0 + EWALD_P*grij);
+    erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+    
+    denc = sqrt(lj4[itype][jtype] + rsq);
+    prefactor = force->qqrd2e * lj1[itype][jtype] * atom->q[i]*atom->q[j] /
+      (denc*denc*denc);
+    
+    forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
+    if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
+  } else forcecoul = 0.0;
+
+  if (rsq < cut_ljsq[itype][jtype]) {
+    r4sig6 = rsq*rsq / lj2[itype][jtype];
+    denlj = lj3[itype][jtype] + rsq*r4sig6;
+    forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+      (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+  } else forcelj = 0.0;
+
+  fforce = forcecoul + factor_lj*forcelj;
+
+  double eng = 0.0;
+  if (rsq < cut_coulsq) {
+    prefactor = force->qqrd2e * lj1[itype][jtype] * atom->q[i]*atom->q[j] / denc;
+    phicoul = prefactor*erfc;
+    if (factor_coul < 1.0) phicoul -= (1.0-factor_coul)*prefactor;
+    eng += phicoul;
+  }
+
+  if (rsq < cut_ljsq[itype][jtype]) {
+    philj = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
+      (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
+    eng += factor_lj*philj;
+  }
+
+  return eng;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *PairLJCutCoulLongSoft::extract(const char *str, int &dim)
+{
+  dim = 0;
+  if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
+  dim = 2;
+  if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
+  if (strcmp(str,"sigma") == 0) return (void *) sigma;
+  if (strcmp(str,"lambda") == 0) return (void *) lambda;
+  return NULL;
+}
diff --git a/src/USER-FEP/pair_lj_cut_soft.cpp b/src/USER-FEP/pair_lj_cut_soft.cpp
index f78f91e988..5f3a9cb6c6 100644
--- a/src/USER-FEP/pair_lj_cut_soft.cpp
+++ b/src/USER-FEP/pair_lj_cut_soft.cpp
@@ -1,779 +1,779 @@
-/* ----------------------------------------------------------------------
-   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: Paul Crozier (SNL)
-   Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS)
-------------------------------------------------------------------------- */
-
-#include "math.h"
-#include "stdio.h"
-#include "stdlib.h"
-#include "string.h"
-#include "pair_lj_cut_soft.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;
-
-/* ---------------------------------------------------------------------- */
-
-PairLJCutSoft::PairLJCutSoft(LAMMPS *lmp) : Pair(lmp)
-{
-  respa_enable = 1;
-  writedata = 1;
-  allocated = 0;
-}
-
-/* ---------------------------------------------------------------------- */
-
-PairLJCutSoft::~PairLJCutSoft()
-{
-  if (allocated) {
-    memory->destroy(setflag);
-    memory->destroy(cutsq);
-
-    memory->destroy(cut);
-    memory->destroy(epsilon);
-    memory->destroy(sigma);
-    memory->destroy(lambda);
-    memory->destroy(lj1);
-    memory->destroy(lj2);
-    memory->destroy(lj3);
-    memory->destroy(offset);
-    allocated=0;
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairLJCutSoft::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,forcelj,factor_lj;
-  double denlj, r4sig6;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  evdwl = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
-
-  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]) {
-
-        r4sig6 = rsq*rsq / lj2[itype][jtype];
-        denlj = lj3[itype][jtype] + rsq*r4sig6;
-        forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-          (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-
-        fpair = factor_lj*forcelj;
-
-        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 = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
-            (1.0/(denlj*denlj) - 1.0/denlj) - 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 PairLJCutSoft::compute_inner()
-{
-  int i,j,ii,jj,inum,jnum,itype,jtype;
-  double xtmp,ytmp,ztmp,delx,dely,delz,fpair;
-  double rsq,forcelj,factor_lj,rsw;
-  double denlj, r4sig6;
-  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 = listinner->inum;
-  ilist = listinner->ilist;
-  numneigh = listinner->numneigh;
-  firstneigh = listinner->firstneigh;
-
-  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) {
-        jtype = type[j];
-
-        r4sig6 = rsq*rsq / lj2[itype][jtype];
-        denlj = lj3[itype][jtype] + rsq*r4sig6;
-        forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-          (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-
-        fpair = factor_lj*forcelj;
-
-        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 PairLJCutSoft::compute_middle()
-{
-  int i,j,ii,jj,inum,jnum,itype,jtype;
-  double xtmp,ytmp,ztmp,delx,dely,delz,fpair;
-  double rsq,forcelj,factor_lj,rsw;
-  double denlj, r4sig6;
-  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 = listmiddle->inum;
-  ilist = listmiddle->ilist;
-  numneigh = listmiddle->numneigh;
-  firstneigh = listmiddle->firstneigh;
-
-  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) {
-        jtype = type[j];
-
-        r4sig6 = rsq*rsq / lj2[itype][jtype];
-        denlj = lj3[itype][jtype] + rsq*r4sig6;
-        forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-          (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-
-        fpair = factor_lj*forcelj;
-
-        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 PairLJCutSoft::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,forcelj,factor_lj,rsw;
-  double denlj, r4sig6;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  evdwl = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = 0;
-
-  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 = listouter->inum;
-  ilist = listouter->ilist;
-  numneigh = listouter->numneigh;
-  firstneigh = listouter->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) {
-
-          r4sig6 = rsq*rsq / lj2[itype][jtype];
-          denlj = lj3[itype][jtype] + rsq*r4sig6;
-          forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-            (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-
-          fpair = factor_lj*forcelj;
-
-          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) {
-          evdwl = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
-            (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
-          evdwl *= factor_lj;
-        }
-
-        if (vflag) {
-          if (rsq <= cut_in_off_sq) {
-            r4sig6 = rsq*rsq / lj2[itype][jtype];
-            denlj = lj3[itype][jtype] + rsq*r4sig6;
-            forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-              (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-            fpair = factor_lj*forcelj;
-          } else if (rsq < cut_in_on_sq)
-            fpair = factor_lj*forcelj;
-        }
-
-        if (evflag) ev_tally(i,j,nlocal,newton_pair,
-                             evdwl,0.0,fpair,delx,dely,delz);
-      }
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   allocate all arrays
-------------------------------------------------------------------------- */
-
-void PairLJCutSoft::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(lambda,n+1,n+1,"pair:lambda");
-  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(offset,n+1,n+1,"pair:offset");
-}
-
-/* ----------------------------------------------------------------------
-   global settings
-------------------------------------------------------------------------- */
-
-void PairLJCutSoft::settings(int narg, char **arg)
-{
-  if (narg != 3) error->all(FLERR,"Illegal pair_style command");
-
-  nlambda = force->numeric(FLERR,arg[0]);
-  alphalj = force->numeric(FLERR,arg[1]);
-
-  cut_global = force->numeric(FLERR,arg[2]);
-
-  // reset cutoffs that have been explicitly set
-
-  if (allocated) {
-    int i,j;
-    for (i = 1; i <= atom->ntypes; i++)
-      for (j = i+1; j <= atom->ntypes; j++)
-        if (setflag[i][j]) cut[i][j] = cut_global;
-  }
-}
-
-/* ----------------------------------------------------------------------
-   set coeffs for one or more type pairs
-------------------------------------------------------------------------- */
-
-void PairLJCutSoft::coeff(int narg, char **arg)
-{
-  if (narg < 5 || narg > 6)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-  if (!allocated) allocate();
-
-  int ilo,ihi,jlo,jhi;
-  force->bounds(arg[0],atom->ntypes,ilo,ihi);
-  force->bounds(arg[1],atom->ntypes,jlo,jhi);
-
-  double epsilon_one = force->numeric(FLERR,arg[2]);
-  double sigma_one = force->numeric(FLERR,arg[3]);
-  double lambda_one = force->numeric(FLERR,arg[4]);
-
-  double cut_one = cut_global;
-  if (narg == 6) cut_one = force->numeric(FLERR,arg[5]);
-
-  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;
-      lambda[i][j] = lambda_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 PairLJCutSoft::init_style()
-{
-  // request regular or rRESPA neighbor lists
-
-  int irequest;
-
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
-    int respa = 0;
-    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
-    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
-
-    if (respa == 0) irequest = neighbor->request(this,instance_me);
-    else if (respa == 1) {
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 1;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 3;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respaouter = 1;
-    } else {
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 1;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 2;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respamiddle = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 3;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respaouter = 1;
-    }
-
-  } else irequest = neighbor->request(this,instance_me);
-
-  // 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;
-
-}
-
-/* ----------------------------------------------------------------------
-   neighbor callback to inform pair style of neighbor list to use
-   regular or rRESPA
-------------------------------------------------------------------------- */
-
-void PairLJCutSoft::init_list(int id, NeighList *ptr)
-{
-  if (id == 0) list = ptr;
-  else if (id == 1) listinner = ptr;
-  else if (id == 2) listmiddle = ptr;
-  else if (id == 3) listouter = ptr;
-}
-
-/* ----------------------------------------------------------------------
-   init for one type pair i,j and corresponding j,i
-------------------------------------------------------------------------- */
-
-double PairLJCutSoft::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[i][j] = mix_distance(cut[i][i],cut[j][j]);
-  }
-
-  lj1[i][j] = pow(lambda[i][j], nlambda);
-  lj2[i][j] = pow(sigma[i][j], 6.0);
-  lj3[i][j] = alphalj * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]);
-
-  if (offset_flag) {
-    double denlj = lj3[i][j] + pow(cut[i][j] / sigma[i][j], 6.0);
-    offset[i][j] = lj1[i][j] * 4.0 * epsilon[i][j] * (1.0/(denlj*denlj) - 1.0/denlj);
-  } else offset[i][j] = 0.0;
-
-  epsilon[j][i] = epsilon[i][j];
-  sigma[j][i] = sigma[i][j];
-  lambda[j][i] = lambda[i][j];
-  lj1[j][i] = lj1[i][j];
-  lj2[j][i] = lj2[i][j];
-  lj3[j][i] = lj3[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 sig2 = sigma[i][j]*sigma[i][j];
-    double sig6 = sig2*sig2*sig2;
-    double rc3 = cut[i][j]*cut[i][j]*cut[i][j];
-    double rc6 = rc3*rc3;
-    double rc9 = rc3*rc6;
-    etail_ij = 8.0*MY_PI*all[0]*all[1]* lj1[i][j] * epsilon[i][j] *
-      sig6 * (sig6 - 3.0*rc6) / (9.0*rc9);
-    ptail_ij = 16.0*MY_PI*all[0]*all[1]* lj1[i][j] * epsilon[i][j] *
-      sig6 * (2.0*sig6 - 3.0*rc6) / (9.0*rc9);
-  }
-
-  return cut[i][j];
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairLJCutSoft::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(&lambda[i][j],sizeof(double),1,fp);
-        fwrite(&cut[i][j],sizeof(double),1,fp);
-      }
-    }
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 reads from restart file, bcasts
-------------------------------------------------------------------------- */
-
-void PairLJCutSoft::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(&lambda[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(&lambda[i][j],1,MPI_DOUBLE,0,world);
-        MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
-      }
-    }
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairLJCutSoft::write_restart_settings(FILE *fp)
-{
-  fwrite(&nlambda,sizeof(double),1,fp);
-  fwrite(&alphalj,sizeof(double),1,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 PairLJCutSoft::read_restart_settings(FILE *fp)
-{
-  int me = comm->me;
-  if (me == 0) {
-    fread(&nlambda,sizeof(double),1,fp);
-    fread(&alphalj,sizeof(double),1,fp);
-
-    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(&nlambda,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&alphalj,1,MPI_DOUBLE,0,world);
-
-  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 PairLJCutSoft::write_data(FILE *fp)
-{
-  for (int i = 1; i <= atom->ntypes; i++)
-    fprintf(fp,"%d %g %g %g\n",i,epsilon[i][i],sigma[i][i],lambda[i][i]);
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes all pairs to data file
-------------------------------------------------------------------------- */
-
-void PairLJCutSoft::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 %g\n",i,j,epsilon[i][j],sigma[i][j],
-              lambda[i][j],cut[i][j]);
-}
-
-/* ---------------------------------------------------------------------- */
-
-double PairLJCutSoft::single(int i, int j, int itype, int jtype, double rsq,
-                         double factor_coul, double factor_lj,
-                         double &fforce)
-{
-  double forcelj,philj;
-  double r4sig6, denlj;
-
-  if (rsq < cutsq[itype][jtype]) {
-    r4sig6 = rsq*rsq / lj2[itype][jtype];
-    denlj = lj3[itype][jtype] + rsq*r4sig6;
-    forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-      (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-  } else forcelj = 0.0;
-  fforce = factor_lj*forcelj;
-
-  if (rsq < cutsq[itype][jtype]) {
-    philj = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
-      (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
-  } else philj = 0.0;
-
-  return factor_lj*philj;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void *PairLJCutSoft::extract(const char *str, int &dim)
-{
-  dim = 2;
-  if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
-  if (strcmp(str,"sigma") == 0) return (void *) sigma;
-  if (strcmp(str,"lambda") == 0) return (void *) lambda;
-  return NULL;
-}
+/* ----------------------------------------------------------------------
+   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: Paul Crozier (SNL)
+   Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "pair_lj_cut_soft.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;
+
+/* ---------------------------------------------------------------------- */
+
+PairLJCutSoft::PairLJCutSoft(LAMMPS *lmp) : Pair(lmp)
+{
+  respa_enable = 1;
+  writedata = 1;
+  allocated = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairLJCutSoft::~PairLJCutSoft()
+{
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(cut);
+    memory->destroy(epsilon);
+    memory->destroy(sigma);
+    memory->destroy(lambda);
+    memory->destroy(lj1);
+    memory->destroy(lj2);
+    memory->destroy(lj3);
+    memory->destroy(offset);
+    allocated=0;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJCutSoft::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,forcelj,factor_lj;
+  double denlj, r4sig6;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  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]) {
+
+        r4sig6 = rsq*rsq / lj2[itype][jtype];
+        denlj = lj3[itype][jtype] + rsq*r4sig6;
+        forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+          (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+
+        fpair = factor_lj*forcelj;
+
+        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 = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
+            (1.0/(denlj*denlj) - 1.0/denlj) - 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 PairLJCutSoft::compute_inner()
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,fpair;
+  double rsq,forcelj,factor_lj,rsw;
+  double denlj, r4sig6;
+  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 = listinner->inum;
+  ilist = listinner->ilist;
+  numneigh = listinner->numneigh;
+  firstneigh = listinner->firstneigh;
+
+  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) {
+        jtype = type[j];
+
+        r4sig6 = rsq*rsq / lj2[itype][jtype];
+        denlj = lj3[itype][jtype] + rsq*r4sig6;
+        forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+          (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+
+        fpair = factor_lj*forcelj;
+
+        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 PairLJCutSoft::compute_middle()
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,fpair;
+  double rsq,forcelj,factor_lj,rsw;
+  double denlj, r4sig6;
+  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 = listmiddle->inum;
+  ilist = listmiddle->ilist;
+  numneigh = listmiddle->numneigh;
+  firstneigh = listmiddle->firstneigh;
+
+  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) {
+        jtype = type[j];
+
+        r4sig6 = rsq*rsq / lj2[itype][jtype];
+        denlj = lj3[itype][jtype] + rsq*r4sig6;
+        forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+          (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+
+        fpair = factor_lj*forcelj;
+
+        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 PairLJCutSoft::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,forcelj,factor_lj,rsw;
+  double denlj, r4sig6;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = 0;
+
+  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 = listouter->inum;
+  ilist = listouter->ilist;
+  numneigh = listouter->numneigh;
+  firstneigh = listouter->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) {
+
+          r4sig6 = rsq*rsq / lj2[itype][jtype];
+          denlj = lj3[itype][jtype] + rsq*r4sig6;
+          forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+            (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+
+          fpair = factor_lj*forcelj;
+
+          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) {
+          evdwl = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
+            (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
+          evdwl *= factor_lj;
+        }
+
+        if (vflag) {
+          if (rsq <= cut_in_off_sq) {
+            r4sig6 = rsq*rsq / lj2[itype][jtype];
+            denlj = lj3[itype][jtype] + rsq*r4sig6;
+            forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+              (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+            fpair = factor_lj*forcelj;
+          } else if (rsq < cut_in_on_sq)
+            fpair = factor_lj*forcelj;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                             evdwl,0.0,fpair,delx,dely,delz);
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairLJCutSoft::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(lambda,n+1,n+1,"pair:lambda");
+  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(offset,n+1,n+1,"pair:offset");
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairLJCutSoft::settings(int narg, char **arg)
+{
+  if (narg != 3) error->all(FLERR,"Illegal pair_style command");
+
+  nlambda = force->numeric(FLERR,arg[0]);
+  alphalj = force->numeric(FLERR,arg[1]);
+
+  cut_global = force->numeric(FLERR,arg[2]);
+
+  // reset cutoffs that have been explicitly set
+
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++)
+      for (j = i+1; j <= atom->ntypes; j++)
+        if (setflag[i][j]) cut[i][j] = cut_global;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairLJCutSoft::coeff(int narg, char **arg)
+{
+  if (narg < 5 || narg > 6)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi,jlo,jhi;
+  force->bounds(arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(arg[1],atom->ntypes,jlo,jhi);
+
+  double epsilon_one = force->numeric(FLERR,arg[2]);
+  double sigma_one = force->numeric(FLERR,arg[3]);
+  double lambda_one = force->numeric(FLERR,arg[4]);
+
+  double cut_one = cut_global;
+  if (narg == 6) cut_one = force->numeric(FLERR,arg[5]);
+
+  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;
+      lambda[i][j] = lambda_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 PairLJCutSoft::init_style()
+{
+  // request regular or rRESPA neighbor lists
+
+  int irequest;
+
+  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+
+    if (respa == 0) irequest = neighbor->request(this,instance_me);
+    else if (respa == 1) {
+      irequest = neighbor->request(this,instance_me);
+      neighbor->requests[irequest]->id = 1;
+      neighbor->requests[irequest]->half = 0;
+      neighbor->requests[irequest]->respainner = 1;
+      irequest = neighbor->request(this,instance_me);
+      neighbor->requests[irequest]->id = 3;
+      neighbor->requests[irequest]->half = 0;
+      neighbor->requests[irequest]->respaouter = 1;
+    } else {
+      irequest = neighbor->request(this,instance_me);
+      neighbor->requests[irequest]->id = 1;
+      neighbor->requests[irequest]->half = 0;
+      neighbor->requests[irequest]->respainner = 1;
+      irequest = neighbor->request(this,instance_me);
+      neighbor->requests[irequest]->id = 2;
+      neighbor->requests[irequest]->half = 0;
+      neighbor->requests[irequest]->respamiddle = 1;
+      irequest = neighbor->request(this,instance_me);
+      neighbor->requests[irequest]->id = 3;
+      neighbor->requests[irequest]->half = 0;
+      neighbor->requests[irequest]->respaouter = 1;
+    }
+
+  } else irequest = neighbor->request(this,instance_me);
+
+  // 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;
+
+}
+
+/* ----------------------------------------------------------------------
+   neighbor callback to inform pair style of neighbor list to use
+   regular or rRESPA
+------------------------------------------------------------------------- */
+
+void PairLJCutSoft::init_list(int id, NeighList *ptr)
+{
+  if (id == 0) list = ptr;
+  else if (id == 1) listinner = ptr;
+  else if (id == 2) listmiddle = ptr;
+  else if (id == 3) listouter = ptr;
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairLJCutSoft::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[i][j] = mix_distance(cut[i][i],cut[j][j]);
+  }
+
+  lj1[i][j] = pow(lambda[i][j], nlambda);
+  lj2[i][j] = pow(sigma[i][j], 6.0);
+  lj3[i][j] = alphalj * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]);
+
+  if (offset_flag) {
+    double denlj = lj3[i][j] + pow(cut[i][j] / sigma[i][j], 6.0);
+    offset[i][j] = lj1[i][j] * 4.0 * epsilon[i][j] * (1.0/(denlj*denlj) - 1.0/denlj);
+  } else offset[i][j] = 0.0;
+
+  epsilon[j][i] = epsilon[i][j];
+  sigma[j][i] = sigma[i][j];
+  lambda[j][i] = lambda[i][j];
+  lj1[j][i] = lj1[i][j];
+  lj2[j][i] = lj2[i][j];
+  lj3[j][i] = lj3[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 sig2 = sigma[i][j]*sigma[i][j];
+    double sig6 = sig2*sig2*sig2;
+    double rc3 = cut[i][j]*cut[i][j]*cut[i][j];
+    double rc6 = rc3*rc3;
+    double rc9 = rc3*rc6;
+    etail_ij = 8.0*MY_PI*all[0]*all[1]* lj1[i][j] * epsilon[i][j] *
+      sig6 * (sig6 - 3.0*rc6) / (9.0*rc9);
+    ptail_ij = 16.0*MY_PI*all[0]*all[1]* lj1[i][j] * epsilon[i][j] *
+      sig6 * (2.0*sig6 - 3.0*rc6) / (9.0*rc9);
+  }
+
+  return cut[i][j];
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJCutSoft::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(&lambda[i][j],sizeof(double),1,fp);
+        fwrite(&cut[i][j],sizeof(double),1,fp);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairLJCutSoft::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(&lambda[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(&lambda[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJCutSoft::write_restart_settings(FILE *fp)
+{
+  fwrite(&nlambda,sizeof(double),1,fp);
+  fwrite(&alphalj,sizeof(double),1,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 PairLJCutSoft::read_restart_settings(FILE *fp)
+{
+  int me = comm->me;
+  if (me == 0) {
+    fread(&nlambda,sizeof(double),1,fp);
+    fread(&alphalj,sizeof(double),1,fp);
+
+    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(&nlambda,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&alphalj,1,MPI_DOUBLE,0,world);
+
+  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 PairLJCutSoft::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    fprintf(fp,"%d %g %g %g\n",i,epsilon[i][i],sigma[i][i],lambda[i][i]);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairLJCutSoft::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 %g\n",i,j,epsilon[i][j],sigma[i][j],
+              lambda[i][j],cut[i][j]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairLJCutSoft::single(int i, int j, int itype, int jtype, double rsq,
+                         double factor_coul, double factor_lj,
+                         double &fforce)
+{
+  double forcelj,philj;
+  double r4sig6, denlj;
+
+  if (rsq < cutsq[itype][jtype]) {
+    r4sig6 = rsq*rsq / lj2[itype][jtype];
+    denlj = lj3[itype][jtype] + rsq*r4sig6;
+    forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+      (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+  } else forcelj = 0.0;
+  fforce = factor_lj*forcelj;
+
+  if (rsq < cutsq[itype][jtype]) {
+    philj = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
+      (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
+  } else philj = 0.0;
+
+  return factor_lj*philj;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *PairLJCutSoft::extract(const char *str, int &dim)
+{
+  dim = 2;
+  if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
+  if (strcmp(str,"sigma") == 0) return (void *) sigma;
+  if (strcmp(str,"lambda") == 0) return (void *) lambda;
+  return NULL;
+}