Unverified Commit f7a0f667 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

fix factor 0.5 bug in lj/charmm/coul/charmm/implicit/omp

parent eb60b049
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+1 −2
Original line number Diff line number Diff line
@@ -125,7 +125,6 @@ void PairLJCharmmCoulCharmmImplicitOMP::eval(int iifrom, int iito, ThrData * con
      dely = ytmp - x[j].y;
      delz = ztmp - x[j].z;
      rsq = delx*delx + dely*dely + delz*delz;
      jtype = type[j];

      if (rsq < cut_bothsq) {
        r2inv = 1.0/rsq;
@@ -137,7 +136,7 @@ void PairLJCharmmCoulCharmmImplicitOMP::eval(int iifrom, int iito, ThrData * con
              (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 + 0.5*switch2;
          }
          forcecoul *= factor_coul;
        } else forcecoul = 0.0;