Unverified Commit 7158f471 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

bugfix for pair style buck/coul/cut

parent 34279840

src/USER-OMP/pair_buck_coul_cut_omp.cpp

+1 −1
Original line number Diff line number Diff line
@@ -137,7 +137,7 @@ void PairBuckCoulCutOMP::eval(int iifrom, int iito, ThrData * const thr) 
          forcebuck = buck1[itype][jtype]*r*rexp - buck2[itype][jtype]*r6inv;

        } else forcebuck = 0.0;



        fpair = (forcecoul + factor_lj*forcebuck)*r2inv;

        fpair = (factor_coul*forcecoul + factor_lj*forcebuck)*r2inv;



        fxtmp += delx*fpair;

        fytmp += dely*fpair;

src/pair_buck_coul_cut.cpp

+1 −2
Original line number Diff line number Diff line
@@ -69,8 +69,7 @@ void PairBuckCoulCut::compute(int eflag, int vflag) 
{

  int i,j,ii,jj,inum,jnum,itype,jtype;

  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;

  double rsq,r2inv,r6inv,forcecoul,forcebuck,factor_coul,factor_lj;

  double r,rexp;

  double rsq,r2inv,r6inv,r,rexp,forcecoul,forcebuck,factor_coul,factor_lj;

  int *ilist,*jlist,*numneigh,**firstneigh;



  evdwl = ecoul = 0.0;

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