diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp index 9b7b8d8d7a..a31377f40a 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp @@ -243,15 +243,14 @@ compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j, const F_FLOAT r2inv = 1.0/rsq; const F_FLOAT rinv = sqrt(r2inv); - F_FLOAT forcecoul, switch1, switch2; + F_FLOAT forcecoul, switch1; forcecoul = qqrd2e*qtmp*q(j) *rinv; if (rsq > cut_coul_innersq) { switch1 = (cut_coulsq-rsq) * (cut_coulsq-rsq) * (cut_coulsq + 2.0*rsq - 3.0*cut_coul_innersq) / denom_coul; - switch2 = 12.0*rsq * (cut_coulsq-rsq) * (rsq-cut_coul_innersq) / denom_coul; - forcecoul *= switch1 + switch2; + forcecoul *= switch1; } return forcecoul * r2inv * factor_coul; diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp b/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp index 0d08a672ad..f12bc8f3b8 100644 --- a/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp +++ b/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp @@ -125,9 +125,7 @@ void PairLJCharmmCoulCharmm::compute(int eflag, int vflag) if (rsq > cut_coul_innersq) { switch1 = (cut_coulsq-rsq) * (cut_coulsq-rsq) * (cut_coulsq + 2.0*rsq - 3.0*cut_coul_innersq) / denom_coul; - switch2 = 12.0*rsq * (cut_coulsq-rsq) * - (rsq-cut_coul_innersq) / denom_coul; - forcecoul *= switch1 + switch2; + forcecoul *= switch1; } } else forcecoul = 0.0; @@ -470,9 +468,7 @@ double PairLJCharmmCoulCharmm::single(int i, int j, int itype, int jtype, if (rsq > cut_coul_innersq) { switch1 = (cut_coulsq-rsq) * (cut_coulsq-rsq) * (cut_coulsq + 2.0*rsq - 3.0*cut_coul_innersq) / denom_coul; - switch2 = 12.0*rsq * (cut_coulsq-rsq) * - (rsq-cut_coul_innersq) / denom_coul; - forcecoul *= switch1 + switch2; + forcecoul *= switch1; } } else forcecoul = 0.0; diff --git a/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.cpp b/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.cpp index 880fa40068..9fd41e61dd 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.cpp +++ b/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.cpp @@ -136,9 +136,7 @@ void PairLJCharmmCoulCharmmOMP::eval(int iifrom, int iito, ThrData * const thr) if (rsq > cut_coul_innersq) { switch1 = (cut_coulsq-rsq) * (cut_coulsq-rsq) * (cut_coulsq + 2.0*rsq - 3.0*cut_coul_innersq) * invdenom_coul; - switch2 = 12.0*rsq * (cut_coulsq-rsq) * - (rsq-cut_coul_innersq) * invdenom_coul; - forcecoul *= switch1 + switch2; + forcecoul *= switch1; } forcecoul *= factor_coul; } else forcecoul = 0.0;