diff --git a/src/pair_lj_cut_coul_wolf.cpp b/src/pair_lj_cut_coul_wolf.cpp index bcbb0a3b554db970e20664334a23cec344f1a769..1527180eacfcbe92c99efa871bab7b4a12f9e2bc 100644 --- a/src/pair_lj_cut_coul_wolf.cpp +++ b/src/pair_lj_cut_coul_wolf.cpp @@ -29,7 +29,6 @@ #include "update.h" #include "integrate.h" #include "math_const.h" -#include "math_special.h" #include "memory.h" #include "error.h" @@ -95,8 +94,8 @@ void PairLJCutCoulWolf::compute(int eflag, int vflag) e_self = v_sh = 0.0; e_shift = erfc(alf*cut_coul)/cut_coul; - f_shift = -(e_shift+ 2.0*alf/MY_PIS * exp(-alf*alf*cut_coul*cut_coul)) / - cut_coul; + f_shift = -(e_shift+ 2.0*alf/MY_PIS + * exp(-alf*alf*cut_coul*cut_coul)) / cut_coul; inum = list->inum; ilist = list->ilist; @@ -167,6 +166,7 @@ void PairLJCutCoulWolf::compute(int eflag, int vflag) offset[itype][jtype]; evdwl *= factor_lj; } else evdwl = 0.0; + if (rsq < cut_coulsq) { ecoul = v_sh; if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor; @@ -311,11 +311,6 @@ double PairLJCutCoulWolf::init_one(int i, int j) lj4[j][i] = lj4[i][j]; offset[j][i] = offset[i][j]; - // check interior rRESPA cutoff - - if (cut_respa && cut_lj[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 diff --git a/src/pair_lj_cut_coul_wolf.h b/src/pair_lj_cut_coul_wolf.h index ddbcaad2bd9c00791f86d62bdc2189487a887ee4..aa4e08f9b79c8eae654a6cd13a5d77daada9c9a2 100644 --- a/src/pair_lj_cut_coul_wolf.h +++ b/src/pair_lj_cut_coul_wolf.h @@ -45,7 +45,6 @@ class PairLJCutCoulWolf : public Pair { double **cut_lj,**cut_ljsq; double **epsilon,**sigma; double **lj1,**lj2,**lj3,**lj4,**offset; - double *cut_respa; double cut_coul,cut_coulsq,alf; virtual void allocate();