Commit ad6b37d6 authored by abhishandy's avatar abhishandy
Browse files

bug in forcelj of gauss_omp

parent 10c0b8d9

src/USER-OMP/pair_gauss_omp.cpp

+1 −1
Original line number Diff line number Diff line
@@ -130,7 +130,7 @@ double PairGaussOMP::eval(int iifrom, int iito, ThrData * const thr) 


      if (rsq < cutsq[itype][jtype]) {

        r2inv = 1.0/rsq;

        forcelj = - 2.0*a[itype][jtype]*b[itype][jtype] * rsq *

        forcelj = - 2.0*a[itype][jtype]*b[itype][jtype] * sqrt(rsq) *

          exp(-b[itype][jtype]*rsq);

        fpair = factor_lj*forcelj*r2inv;

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