Merge branch 'pair-tests-Aug3' of github.com:abhiShandy/lammps into pair-tests-Aug3

2020-08-03 08:03:01 -04:00
parent f3d7f0be2d ad6b37d688
commit d271ee65e8
1 changed files with 1 additions and 1 deletions
--- a/src/USER-OMP/pair_gauss_omp.cpp
+++ b/src/USER-OMP/pair_gauss_omp.cpp
@ -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;