avoid division by zero when using cutoff 0.0 with pair_modify shift yes

src/ASPHERE/pair_gayberne.cpp

@@ -391,7 +391,7 @@ double PairGayBerne::init_one(int i, int j)
   lj3[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],12.0);
   lj4[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
 
-  if (offset_flag) {
+  if (offset_flag && (cut[i][j] > 0.0)) {
     double ratio = sigma[i][j] / cut[i][j];
     offset[i][j] = 4.0 * epsilon[i][j] * (pow(ratio,12.0) - pow(ratio,6.0));
   } else offset[i][j] = 0.0;

src/ASPHERE/pair_resquared.cpp

@@ -391,7 +391,7 @@ double PairRESquared::init_one(int i, int j)
   lj3[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],12.0);
   lj4[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
 
-  if (offset_flag) {
+  if (offset_flag && (cut[i][j] > 0.0)) {
     double ratio = sigma[i][j] / cut[i][j];
     offset[i][j] = 4.0 * epsilon[i][j] * (pow(ratio,12.0) - pow(ratio,6.0));
   } else offset[i][j] = 0.0;

src/CLASS2/pair_lj_class2.cpp

@@ -235,7 +235,7 @@ double PairLJClass2::init_one(int i, int j)
   lj3[i][j] = 2.0 * epsilon[i][j] * pow(sigma[i][j],9.0);
   lj4[i][j] = 3.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
 
-  if (offset_flag) {
+  if (offset_flag && (cut[i][j] > 0.0)) {
     double ratio = sigma[i][j] / cut[i][j];
     offset[i][j] = epsilon[i][j] * (2.0*pow(ratio,9.0) - 3.0*pow(ratio,6.0));
   } else offset[i][j] = 0.0;

src/CLASS2/pair_lj_class2_coul_cut.cpp

@@ -286,7 +286,7 @@ double PairLJClass2CoulCut::init_one(int i, int j)
   lj3[i][j] = 2.0 * epsilon[i][j] * pow(sigma[i][j],9.0);
   lj4[i][j] = 3.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
 
-  if (offset_flag) {
+  if (offset_flag && (cut_lj[i][j] > 0.0)) {
     double ratio = sigma[i][j] / cut_lj[i][j];
     offset[i][j] = epsilon[i][j] * (2.0*pow(ratio,9.0) - 3.0*pow(ratio,6.0));
   } else offset[i][j] = 0.0;

src/CLASS2/pair_lj_class2_coul_long.cpp

@@ -329,7 +329,7 @@ double PairLJClass2CoulLong::init_one(int i, int j)
   lj3[i][j] = 2.0 * epsilon[i][j] * pow(sigma[i][j],9.0);
   lj4[i][j] = 3.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
 
-  if (offset_flag) {
+  if (offset_flag && (cut_lj[i][j] > 0.0)) {
     double ratio = sigma[i][j] / cut_lj[i][j];
     offset[i][j] = epsilon[i][j] * (2.0*pow(ratio,9.0) - 3.0*pow(ratio,6.0));
   } else offset[i][j] = 0.0;

src/COLLOID/pair_colloid.cpp

@@ -354,7 +354,7 @@ double PairColloid::init_one(int i, int j)
   lj4[j][i] = lj4[i][j] = 4.0 * epsilon * sigma6[i][j];
 
   offset[j][i] = offset[i][j] = 0.0;
-  if (offset_flag) {
+  if (offset_flag && (cut[i][j] > 0.0)) {
     double tmp;
     offset[j][i] = offset[i][j] =
       single(0,0,i,j,cut[i][j]*cut[i][j],0.0,1.0,tmp);

src/COLLOID/pair_yukawa_colloid.cpp

@@ -147,7 +147,7 @@ double PairYukawaColloid::init_one(int i, int j)
     cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
   }
 
-  if (offset_flag) {
+  if (offset_flag && (kappa != 0.0)) {
     double screening = exp(-kappa * (cut[i][j] - (rad[i]+rad[j])));
     offset[i][j] = a[i][j]/kappa * screening;
   } else offset[i][j] = 0.0;

src/DIPOLE/pair_lj_cut_dipole_cut.cpp

@@ -387,7 +387,7 @@ double PairLJCutDipoleCut::init_one(int i, int j)
   lj3[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],12.0);
   lj4[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
 
-  if (offset_flag) {
+  if (offset_flag && (cut_lj[i][j] > 0.0)) {
     double ratio = sigma[i][j] / cut_lj[i][j];
     offset[i][j] = 4.0 * epsilon[i][j] * (pow(ratio,12.0) - pow(ratio,6.0));
   } else offset[i][j] = 0.0;

src/DIPOLE/pair_lj_cut_dipole_long.cpp

@@ -420,7 +420,7 @@ double PairLJCutDipoleLong::init_one(int i, int j)
   lj3[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],12.0);
   lj4[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
 
-  if (offset_flag) {
+  if (offset_flag && (cut_lj[i][j] > 0.0)) {
     double ratio = sigma[i][j] / cut_lj[i][j];
     offset[i][j] = 4.0 * epsilon[i][j] * (pow(ratio,12.0) - pow(ratio,6.0));
   } else offset[i][j] = 0.0;

src/DIPOLE/pair_lj_long_dipole_long.cpp

@@ -314,7 +314,7 @@ double PairLJLongDipoleLong::init_one(int i, int j)
   //if (cut_respa && MIN(cut_lj[i][j],cut_coul) < cut_respa[3])
     //error->all(FLERR,"Pair cutoff < Respa interior cutoff");
 
-  if (offset_flag) {
+  if (offset_flag && (cut_lj[i][j] > 0.0)) {
     double ratio = sigma[i][j] / cut_lj[i][j];
     offset[i][j] = 4.0 * epsilon[i][j] * (pow(ratio,12.0) - pow(ratio,6.0));
   } else offset[i][j] = 0.0;

src/KSPACE/pair_born_coul_long.cpp

@@ -311,7 +311,7 @@ double PairBornCoulLong::init_one(int i, int j)
   born2[i][j] = 6.0*c[i][j];
   born3[i][j] = 8.0*d[i][j];
 
-  if (offset_flag) {
+  if (offset_flag && (cut_lj[i][j] > 0.0)) {
     double rexp = exp((sigma[i][j]-cut_lj[i][j])*rhoinv[i][j]);
     offset[i][j] = a[i][j]*rexp - c[i][j]/pow(cut_lj[i][j],6.0) +
       d[i][j]/pow(cut_lj[i][j],8.0);

src/KSPACE/pair_buck_coul_long.cpp

@@ -297,7 +297,7 @@ double PairBuckCoulLong::init_one(int i, int j)
   buck1[i][j] = a[i][j]/rho[i][j];
   buck2[i][j] = 6.0*c[i][j];
 
-  if (offset_flag) {
+  if (offset_flag && (cut_lj[i][j] > 0.0)) {
     double rexp = exp(-cut_lj[i][j]/rho[i][j]);
     offset[i][j] = a[i][j]*rexp - c[i][j]/pow(cut_lj[i][j],6.0);
   } else offset[i][j] = 0.0;

src/KSPACE/pair_buck_long_coul_long.cpp

@@ -330,7 +330,7 @@ double PairBuckLongCoulLong::init_one(int i, int j)
   if (cut_respa && MIN(cut_buck[i][j],cut_coul) < cut_respa[3])
     error->all(FLERR,"Pair cutoff < Respa interior cutoff");
 
-  if (offset_flag) {
+  if (offset_flag && (cut_buck[i][j] > 0.0)) {
     double rexp = exp(-cut_buck[i][j]/buck_rho[i][j]);
     offset[i][j] = buck_a[i][j]*rexp - buck_c[i][j]/pow(cut_buck[i][j],6.0);
   } else offset[i][j] = 0.0;

src/KSPACE/pair_lj_cut_coul_long.cpp

@@ -743,7 +743,7 @@ double PairLJCutCoulLong::init_one(int i, int j)
   lj3[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],12.0);
   lj4[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
 
-  if (offset_flag) {
+  if (offset_flag && (cut_lj[i][j] > 0.0)) {
     double ratio = sigma[i][j] / cut_lj[i][j];
     offset[i][j] = 4.0 * epsilon[i][j] * (pow(ratio,12.0) - pow(ratio,6.0));
   } else offset[i][j] = 0.0;

src/KSPACE/pair_lj_long_coul_long.cpp

@@ -333,7 +333,7 @@ double PairLJLongCoulLong::init_one(int i, int j)
   if (cut_respa && MIN(cut_lj[i][j],cut_coul) < cut_respa[3])
     error->all(FLERR,"Pair cutoff < Respa interior cutoff");
 
-  if (offset_flag) {
+  if (offset_flag && (cut_lj[i][j] > 0.0)) {
     double ratio = sigma[i][j] / cut_lj[i][j];
     offset[i][j] = 4.0 * epsilon[i][j] * (pow(ratio,12.0) - pow(ratio,6.0));
   } else offset[i][j] = 0.0;

src/MISC/pair_nm_cut.cpp

@@ -243,7 +243,7 @@ double PairNMCut::init_one(int i, int j)
   r0n[i][j] = pow(r0[i][j],nn[i][j]);
   r0m[i][j] = pow(r0[i][j],mm[i][j]);
 
-  if (offset_flag) {
+  if (offset_flag && (cut[i][j] > 0.0)) {
     offset[i][j] = e0nm[i][j] *
       ((mm[i][j]*r0n[i][j] / pow(cut[i][j],nn[i][j])) -
        (nn[i][j]*r0m[i][j] / pow(cut[i][j],mm[i][j])));

src/MISC/pair_nm_cut_coul_cut.cpp

@@ -291,7 +291,7 @@ double PairNMCutCoulCut::init_one(int i, int j)
   r0n[i][j] = pow(r0[i][j],nn[i][j]);
   r0m[i][j] = pow(r0[i][j],mm[i][j]);
 
-  if (offset_flag) {
+  if (offset_flag && (cut_lj[i][j] > 0.0)) {
     offset[i][j] = e0nm[i][j] *
       ((mm[i][j]*r0n[i][j] / pow(cut_lj[i][j],nn[i][j])) -
        (nn[i][j]*r0m[i][j] / pow(cut_lj[i][j],mm[i][j])));

src/MISC/pair_nm_cut_coul_long.cpp

@@ -339,7 +339,7 @@ double PairNMCutCoulLong::init_one(int i, int j)
   r0n[i][j] = pow(r0[i][j],nn[i][j]);
   r0m[i][j] = pow(r0[i][j],mm[i][j]);
 
-  if (offset_flag) {
+  if (offset_flag && (cut_lj[i][j] > 0.0)) {
     offset[i][j] = e0nm[i][j] *
       ((mm[i][j]*r0n[i][j] / pow(cut_lj[i][j],nn[i][j])) -
        (nn[i][j]*r0m[i][j] / pow(cut_lj[i][j],mm[i][j])));

src/MOLECULE/pair_lj_cut_tip4p_cut.cpp

@@ -531,7 +531,7 @@ double PairLJCutTIP4PCut::init_one(int i, int j)
   lj3[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],12.0);
   lj4[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
 
-  if (offset_flag) {
+  if (offset_flag && (cut_lj[i][j] > 0.0)) {
     double ratio = sigma[i][j] / cut_lj[i][j];
     offset[i][j] = 4.0 * epsilon[i][j] * (pow(ratio,12.0) - pow(ratio,6.0));
   } else offset[i][j] = 0.0;

src/USER-CGSDK/pair_lj_sdk.cpp

@@ -311,7 +311,7 @@ double PairLJSDK::init_one(int i, int j)
   lj3[i][j] = lj_prefact[ljt] * epsilon[i][j] * pow(sigma[i][j],lj_pow1[ljt]);
   lj4[i][j] = lj_prefact[ljt] * epsilon[i][j] * pow(sigma[i][j],lj_pow2[ljt]);
 
-  if (offset_flag) {
+  if (offset_flag && (cut[i][j] > 0.0)) {
     double ratio = sigma[i][j] / cut[i][j];
     offset[i][j] = lj_prefact[ljt] * epsilon[i][j] * (pow(ratio,lj_pow1[ljt]) - pow(ratio,lj_pow2[ljt]));
   } else offset[i][j] = 0.0;

src/USER-CGSDK/pair_lj_sdk_coul_long.cpp

@@ -401,7 +401,7 @@ double PairLJSDKCoulLong::init_one(int i, int j)
   lj3[i][j] = lj_prefact[ljt] * epsilon[i][j] * pow(sigma[i][j],lj_pow1[ljt]);
   lj4[i][j] = lj_prefact[ljt] * epsilon[i][j] * pow(sigma[i][j],lj_pow2[ljt]);
 
-  if (offset_flag) {
+  if (offset_flag && (cut_lj[i][j] > 0.0)) {
     double ratio = sigma[i][j] / cut_lj[i][j];
     offset[i][j] = lj_prefact[ljt] * epsilon[i][j] *
       (pow(ratio,lj_pow1[ljt]) - pow(ratio,lj_pow2[ljt]));

src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp

@@ -994,7 +994,7 @@ double PairLJCharmmCoulLongSoft::single(int i, int j, int itype, int jtype,
 
   if (rsq < cut_ljsq) {
     philj = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] *
-      (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
+      (1.0/(denlj*denlj) - 1.0/denlj);
     if (rsq > cut_lj_innersq) {
       switch1 = (cut_ljsq-rsq) * (cut_ljsq-rsq) *
         (cut_ljsq + 2.0*rsq - 3.0*cut_lj_innersq) / denom_lj;

src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp

@@ -236,6 +236,8 @@ void PairLJCutCoulCutSoft::coeff(int narg, char **arg)
   double epsilon_one = force->numeric(FLERR,arg[2]);
   double sigma_one = force->numeric(FLERR,arg[3]);
   double lambda_one = force->numeric(FLERR,arg[4]);
+  if (sigma_one <= 0.0)
+    error->all(FLERR,"Incorrect args for pair coefficients");
 
   double cut_lj_one = cut_lj_global;
   double cut_coul_one = cut_coul_global;
@@ -296,7 +298,7 @@ double PairLJCutCoulCutSoft::init_one(int i, int j)
   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) {
+  if (offset_flag && (cut_lj[i][j] > 0.0)) {
     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;

src/USER-FEP/pair_lj_cut_coul_long_soft.cpp

@@ -604,6 +604,8 @@ void PairLJCutCoulLongSoft::coeff(int narg, char **arg)
   double epsilon_one = force->numeric(FLERR,arg[2]);
   double sigma_one = force->numeric(FLERR,arg[3]);
   double lambda_one = force->numeric(FLERR,arg[4]);
+  if (sigma_one <= 0.0)
+    error->all(FLERR,"Incorrect args for pair coefficients");
 
   double cut_lj_one = cut_lj_global;
   if (narg == 6) cut_lj_one = force->numeric(FLERR,arg[5]);
@@ -723,7 +725,7 @@ double PairLJCutCoulLongSoft::init_one(int i, int j)
   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) {
+  if (offset_flag && (cut_lj[i][j] > 0.0)) {
     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;

src/USER-FEP/pair_lj_cut_soft.cpp

@@ -484,6 +484,8 @@ void PairLJCutSoft::coeff(int narg, char **arg)
   double epsilon_one = force->numeric(FLERR,arg[2]);
   double sigma_one = force->numeric(FLERR,arg[3]);
   double lambda_one = force->numeric(FLERR,arg[4]);
+  if (sigma_one <= 0.0)
+    error->all(FLERR,"Incorrect args for pair coefficients");
 
   double cut_one = cut_global;
   if (narg == 6) cut_one = force->numeric(FLERR,arg[5]);
@@ -584,7 +586,7 @@ double PairLJCutSoft::init_one(int i, int j)
   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) {
+  if (offset_flag && (cut[i][j] > 0.0)) {
     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;

src/USER-MISC/pair_buck_mdf.cpp

@@ -259,7 +259,7 @@ double PairBuckMDF::init_one(int i, int j)
   buck1[i][j] = a[i][j]/rho[i][j];
   buck2[i][j] = 6.0*c[i][j];
 
-  if (offset_flag) {
+  if (offset_flag && (cut[i][j] > 0.0)) {
     double rexp = exp(-cut[i][j]/rho[i][j]);
     offset[i][j] = a[i][j]*rexp - c[i][j]/pow(cut[i][j],6.0);
   } else offset[i][j] = 0.0;

src/USER-MISC/pair_coul_diel.cpp

@@ -235,7 +235,7 @@ double PairCoulDiel::init_one(int i, int j)
   double *q = atom->q;
   double qqrd2e = force->qqrd2e;
 
-  if (offset_flag) {
+  if (offset_flag && (cut[i][j] > 0.0)) {
     double rarg = (cut[i][j]-rme[i][j])/sigmae[i][j];
     double epsr=a_eps+b_eps*tanh(rarg);
     offset[i][j] = qqrd2e*q[i]*q[j]*((eps_s/epsr) -1.)/cut[i][j];

src/USER-MISC/pair_gauss_cut.cpp

@@ -196,6 +196,9 @@ void PairGaussCut::coeff(int narg, char **arg)
   double hgauss_one = force->numeric(FLERR,arg[2]);
   double rmh_one = force->numeric(FLERR,arg[3]);
   double sigmah_one = force->numeric(FLERR,arg[4]);
+  if (sigmah_one <= 0.0)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+
 
   double cut_one = cut_global;
   if (narg == 6) cut_one = force->numeric(FLERR,arg[5]);

src/USER-MISC/pair_kolmogorov_crespi_z.cpp

@@ -53,7 +53,7 @@ PairKolmogorovCrespiZ::PairKolmogorovCrespiZ(LAMMPS *lmp) : Pair(lmp)
   map = NULL;
 
   // always compute energy offset
-  offset_flag = true;
+  offset_flag = 1;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -285,7 +285,7 @@ double PairKolmogorovCrespiZ::init_one(int i, int j)
 {
   if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
 
-  if (offset_flag) {
+  if (offset_flag && (cut[i][j] > 0.0)) {
     int iparam_ij = elem2param[map[i]][map[j]];
     Param& p = params[iparam_ij];
     offset[i][j] = -p.A*pow(p.z0/cut[i][j],6);

src/USER-MISC/pair_list.cpp

@@ -81,7 +81,7 @@ void PairList::compute(int eflag, int vflag)
 {
   if (eflag || vflag) ev_setup(eflag,vflag);
   else evflag = vflag_fdotr = eflag_global =
-    vflag_global = eflag_atom = vflag_atom = 0;
+         vflag_global = eflag_atom = vflag_atom = 0;
 
   const int nlocal = atom->nlocal;
   const int newton_pair = force->newton_pair;
@@ -126,46 +126,46 @@ void PairList::compute(int eflag, int vflag)
       const double r2inv = 1.0/rsq;
 
       if (style[n] == HARM) {
-	const double r = sqrt(rsq);
-	const double dr = par.parm.harm.r0 - r;
-	fpair = 2.0*par.parm.harm.k*dr/r;
+        const double r = sqrt(rsq);
+        const double dr = par.parm.harm.r0 - r;
+        fpair = 2.0*par.parm.harm.k*dr/r;
 
-	if (eflag_either)
-	  epair = par.parm.harm.k*dr*dr - par.offset;
+        if (eflag_either)
+          epair = par.parm.harm.k*dr*dr - par.offset;
 
       } else if (style[n] == MORSE) {
 
-	const double r = sqrt(rsq);
-	const double dr = par.parm.morse.r0 - r;
-	const double dexp = exp(par.parm.morse.alpha * dr);
-	fpair = 2.0*par.parm.morse.d0*par.parm.morse.alpha
-                * (dexp*dexp - dexp) / r;
+        const double r = sqrt(rsq);
+        const double dr = par.parm.morse.r0 - r;
+        const double dexp = exp(par.parm.morse.alpha * dr);
+        fpair = 2.0*par.parm.morse.d0*par.parm.morse.alpha
+          * (dexp*dexp - dexp) / r;
 
-	if (eflag_either)
-	  epair = par.parm.morse.d0 * (dexp*dexp - 2.0*dexp) - par.offset;
+        if (eflag_either)
+          epair = par.parm.morse.d0 * (dexp*dexp - 2.0*dexp) - par.offset;
 
       } else if (style[n] == LJ126) {
 
-	const double r6inv = r2inv*r2inv*r2inv;
-	const double sig6  = mypow(par.parm.lj126.sigma,6);
-	fpair =  24.0*par.parm.lj126.epsilon*r6inv
-                 * (2.0*sig6*sig6*r6inv - sig6) * r2inv;
+        const double r6inv = r2inv*r2inv*r2inv;
+        const double sig6  = mypow(par.parm.lj126.sigma,6);
+        fpair =  24.0*par.parm.lj126.epsilon*r6inv
+          * (2.0*sig6*sig6*r6inv - sig6) * r2inv;
 
-	if (eflag_either)
-	  epair = 4.0*par.parm.lj126.epsilon*r6inv
-                  * (sig6*sig6*r6inv - sig6) - par.offset;
+        if (eflag_either)
+          epair = 4.0*par.parm.lj126.epsilon*r6inv
+            * (sig6*sig6*r6inv - sig6) - par.offset;
       }
 
       if (newton_pair || i < nlocal) {
-	f[i].x += dx*fpair;
-	f[i].y += dy*fpair;
-	f[i].z += dz*fpair;
+        f[i].x += dx*fpair;
+        f[i].y += dy*fpair;
+        f[i].z += dz*fpair;
       }
 
       if (newton_pair || j < nlocal) {
-	f[j].x -= dx*fpair;
-	f[j].y -= dy*fpair;
-	f[j].z -= dz*fpair;
+        f[j].x -= dx*fpair;
+        f[j].y -= dy*fpair;
+        f[j].z -= dz*fpair;
       }
 
       if (evflag) ev_tally(i,j,nlocal,newton_pair,epair,0.0,fpair,dx,dy,dz);
@@ -174,10 +174,10 @@ void PairList::compute(int eflag, int vflag)
   if (vflag_fdotr) virial_fdotr_compute();
 
   if (check_flag) {
-     int tmp;
-     MPI_Allreduce(&pc,&tmp,1,MPI_INT,MPI_SUM,world);
-     if (tmp != 2*npairs)
-       error->all(FLERR,"Not all pairs processed in pair_style list");
+    int tmp;
+    MPI_Allreduce(&pc,&tmp,1,MPI_INT,MPI_SUM,world);
+    if (tmp != 2*npairs)
+      error->all(FLERR,"Not all pairs processed in pair_style list");
   }
 }
 
@@ -263,12 +263,12 @@ void PairList::settings(int narg, char **arg)
 
       ptr = strtok(NULL," \t\n\r\f");
       if ((ptr == NULL) || (*ptr == '#'))
-	error->all(FLERR,"Incorrectly formatted harmonic pair parameters");
+        error->all(FLERR,"Incorrectly formatted harmonic pair parameters");
       par.parm.harm.k = force->numeric(FLERR,ptr);
 
       ptr = strtok(NULL," \t\n\r\f");
       if ((ptr == NULL) || (*ptr == '#'))
-	error->all(FLERR,"Incorrectly formatted harmonic pair parameters");
+        error->all(FLERR,"Incorrectly formatted harmonic pair parameters");
       par.parm.harm.r0 = force->numeric(FLERR,ptr);
 
       ++nharm;
@@ -279,17 +279,17 @@ void PairList::settings(int narg, char **arg)
 
       ptr = strtok(NULL," \t\n\r\f");
       if (!ptr)
-	error->all(FLERR,"Incorrectly formatted morse pair parameters");
+        error->all(FLERR,"Incorrectly formatted morse pair parameters");
       par.parm.morse.d0 = force->numeric(FLERR,ptr);
 
       ptr = strtok(NULL," \t\n\r\f");
       if (!ptr)
-	error->all(FLERR,"Incorrectly formatted morse pair parameters");
+        error->all(FLERR,"Incorrectly formatted morse pair parameters");
       par.parm.morse.alpha = force->numeric(FLERR,ptr);
 
       ptr = strtok(NULL," \t\n\r\f");
       if (!ptr)
-	error->all(FLERR,"Incorrectly formatted morse pair parameters");
+        error->all(FLERR,"Incorrectly formatted morse pair parameters");
       par.parm.morse.r0 = force->numeric(FLERR,ptr);
 
       ++nmorse;
@@ -300,12 +300,12 @@ void PairList::settings(int narg, char **arg)
 
       ptr = strtok(NULL," \t\n\r\f");
       if (!ptr)
-	error->all(FLERR,"Incorrectly formatted 12-6 LJ pair parameters");
+        error->all(FLERR,"Incorrectly formatted 12-6 LJ pair parameters");
       par.parm.lj126.epsilon = force->numeric(FLERR,ptr);
 
       ptr = strtok(NULL," \t\n\r\f");
       if (!ptr)
-	error->all(FLERR,"Incorrectly formatted 12-6 LJ pair parameters");
+        error->all(FLERR,"Incorrectly formatted 12-6 LJ pair parameters");
       par.parm.lj126.sigma = force->numeric(FLERR,ptr);
 
       ++nlj126;
@@ -332,10 +332,10 @@ void PairList::settings(int narg, char **arg)
   if (comm->me == 0) {
     if (screen)
       fprintf(screen,"Read %d (%d/%d/%d) interacting pairs from %s\n",
-	      npairs, nharm, nmorse, nlj126, arg[0]);
+              npairs, nharm, nmorse, nlj126, arg[0]);
     if (logfile)
       fprintf(logfile,"Read %d (%d/%d/%d) interacting pairs from %s\n",
-	      npairs, nharm, nmorse, nlj126, arg[0]);
+              npairs, nharm, nmorse, nlj126, arg[0]);
   }
 }
 
@@ -380,18 +380,18 @@ void PairList::init_style()
       list_parm_t &par = params[n];
 
       if (style[n] == HARM) {
-	const double dr = sqrt(par.cutsq) - par.parm.harm.r0;
-	par.offset = par.parm.harm.k*dr*dr;
+        const double dr = sqrt(par.cutsq) - par.parm.harm.r0;
+        par.offset = par.parm.harm.k*dr*dr;
 
       } else if (style[n] == MORSE) {
-	const double dr = par.parm.morse.r0 - sqrt(par.cutsq);
-	const double dexp = exp(par.parm.morse.alpha * dr);
-	par.offset = par.parm.morse.d0 * (dexp*dexp - 2.0*dexp);
+        const double dr = par.parm.morse.r0 - sqrt(par.cutsq);
+        const double dexp = exp(par.parm.morse.alpha * dr);
+        par.offset = par.parm.morse.d0 * (dexp*dexp - 2.0*dexp);
 
       } else if (style[n] == LJ126) {
-	const double r6inv = par.cutsq*par.cutsq*par.cutsq;
-	const double sig6  = mypow(par.parm.lj126.sigma,6);
-	par.offset = 4.0*par.parm.lj126.epsilon*r6inv * (sig6*sig6*r6inv - sig6);
+        const double r6inv = par.cutsq*par.cutsq*par.cutsq;
+        const double sig6  = mypow(par.parm.lj126.sigma,6);
+        par.offset = 4.0*par.parm.lj126.epsilon*r6inv * (sig6*sig6*r6inv - sig6);
       }
     }
   }

src/pair_born.cpp

@@ -243,7 +243,7 @@ double PairBorn::init_one(int i, int j)
   born2[i][j] = 6.0*c[i][j];
   born3[i][j] = 8.0*d[i][j];
 
-  if (offset_flag) {
+  if (offset_flag && (cut[i][j] > 0.0)) {
     double rexp = exp((sigma[i][j]-cut[i][j])*rhoinv[i][j]);
     offset[i][j] = a[i][j]*rexp - c[i][j]/pow(cut[i][j],6.0) +
       d[i][j]/pow(cut[i][j],8.0);

src/pair_born_coul_dsf.cpp

@@ -306,7 +306,7 @@ double PairBornCoulDSF::init_one(int i, int j)
   born2[i][j] = 6.0*c[i][j];
   born3[i][j] = 8.0*d[i][j];
 
-  if (offset_flag) {
+  if (offset_flag && (cut_lj[i][j] > 0.0)) {
     double rexp = exp((sigma[i][j]-cut_lj[i][j])*rhoinv[i][j]);
     offset[i][j] = a[i][j]*rexp - c[i][j]/pow(cut_lj[i][j],6.0)
       + d[i][j]/pow(cut_lj[i][j],8.0);

src/pair_born_coul_wolf.cpp

@@ -305,7 +305,7 @@ double PairBornCoulWolf::init_one(int i, int j)
   born2[i][j] = 6.0*c[i][j];
   born3[i][j] = 8.0*d[i][j];
 
-  if (offset_flag) {
+  if (offset_flag && (cut_lj[i][j] > 0.0)) {
     double rexp = exp((sigma[i][j]-cut_lj[i][j])*rhoinv[i][j]);
     offset[i][j] = a[i][j]*rexp - c[i][j]/pow(cut_lj[i][j],6.0)
       + d[i][j]/pow(cut_lj[i][j],8.0);

src/pair_buck.cpp

@@ -230,7 +230,7 @@ double PairBuck::init_one(int i, int j)
   buck1[i][j] = a[i][j]/rho[i][j];
   buck2[i][j] = 6.0*c[i][j];
 
-  if (offset_flag) {
+  if (offset_flag && (cut[i][j] > 0.0)) {
     double rexp = exp(-cut[i][j]/rho[i][j]);
     offset[i][j] = a[i][j]*rexp - c[i][j]/pow(cut[i][j],6.0);
   } else offset[i][j] = 0.0;

src/pair_buck_coul_cut.cpp

@@ -281,7 +281,7 @@ double PairBuckCoulCut::init_one(int i, int j)
   buck1[i][j] = a[i][j]/rho[i][j];
   buck2[i][j] = 6.0*c[i][j];
 
-  if (offset_flag) {
+  if (offset_flag && (cut_lj[i][j] > 0.0)) {
     double rexp = exp(-cut_lj[i][j]/rho[i][j]);
     offset[i][j] = a[i][j]*rexp - c[i][j]/pow(cut_lj[i][j],6.0);
   } else offset[i][j] = 0.0;

src/pair_lj96_cut.cpp

@@ -557,7 +557,7 @@ double PairLJ96Cut::init_one(int i, int j)
   lj3[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],9.0);
   lj4[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
 
-  if (offset_flag) {
+  if (offset_flag && (cut[i][j] > 0.0)) {
     double ratio = sigma[i][j] / cut[i][j];
     offset[i][j] = 4.0 * epsilon[i][j] * (pow(ratio,9.0) - pow(ratio,6.0));
   } else offset[i][j] = 0.0;

src/pair_lj_cut.cpp

@@ -551,7 +551,7 @@ double PairLJCut::init_one(int i, int j)
   lj3[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],12.0);
   lj4[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
 
-  if (offset_flag) {
+  if (offset_flag && (cut[i][j] > 0.0)) {
     double ratio = sigma[i][j] / cut[i][j];
     offset[i][j] = 4.0 * epsilon[i][j] * (pow(ratio,12.0) - pow(ratio,6.0));
   } else offset[i][j] = 0.0;

src/pair_lj_cut_coul_cut.cpp

@@ -278,7 +278,7 @@ double PairLJCutCoulCut::init_one(int i, int j)
   lj3[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],12.0);
   lj4[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
 
-  if (offset_flag) {
+  if (offset_flag && (cut_lj[i][j] > 0.0)) {
     double ratio = sigma[i][j] / cut_lj[i][j];
     offset[i][j] = 4.0 * epsilon[i][j] * (pow(ratio,12.0) - pow(ratio,6.0));
   } else offset[i][j] = 0.0;

src/pair_lj_cut_coul_dsf.cpp

@@ -303,7 +303,7 @@ double PairLJCutCoulDSF::init_one(int i, int j)
   lj3[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],12.0);
   lj4[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
 
-  if (offset_flag) {
+  if (offset_flag && (cut_lj[i][j] > 0.0)) {
     double ratio = sigma[i][j] / cut_lj[i][j];
     offset[i][j] = 4.0 * epsilon[i][j] * (pow(ratio,12.0) - pow(ratio,6.0));
   } else offset[i][j] = 0.0;

src/pair_lj_expand.cpp

@@ -240,7 +240,7 @@ double PairLJExpand::init_one(int i, int j)
   lj3[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],12.0);
   lj4[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
 
-  if (offset_flag) {
+  if (offset_flag && (cut[i][j] > 0.0)) {
     double ratio = sigma[i][j] / cut[i][j];
     offset[i][j] = 4.0 * epsilon[i][j] * (pow(ratio,12.0) - pow(ratio,6.0));
   } else offset[i][j] = 0.0;

src/pair_mie_cut.cpp

@@ -575,7 +575,7 @@ double PairMIECut::init_one(int i, int j)
   mie3[i][j] = Cmie[i][j] * epsilon[i][j] * pow(sigma[i][j],gamR[i][j]);
   mie4[i][j] = Cmie[i][j] * epsilon[i][j] * pow(sigma[i][j],gamA[i][j]);
 
-  if (offset_flag) {
+  if (offset_flag && (cut[i][j] > 0.0)) {
     double ratio = sigma[i][j] / cut[i][j];
     offset[i][j] = Cmie[i][j] * epsilon[i][j] *
       (pow(ratio,gamR[i][j]) - pow(ratio,gamA[i][j]));

src/pair_yukawa.cpp

@@ -210,7 +210,7 @@ double PairYukawa::init_one(int i, int j)
     cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
   }
 
-  if (offset_flag) {
+  if (offset_flag && (cut[i][j] > 0.0)) {
     double screening = exp(-kappa * cut[i][j]);
     offset[i][j] = a[i][j] * screening / cut[i][j];
   } else offset[i][j] = 0.0;