Unverified Commit 0eba1c1c authored by Axel Kohlmeyer's avatar Axel Kohlmeyer Committed by GitHub
Browse files

Merge pull request #1558 from lammps/bop-atomic-stress 

add missing term to per-atom stress to pair style bop
parents 691fc357 d6ed4ee1

src/MANYBODY/pair_bop.cpp

+3 −0
Original line number Diff line number Diff line
@@ -3740,6 +3740,9 @@ double PairBOP::sigmaBo(int itmp, int jtmp) 
          if(sigma_f[iij]==0.5&&sigma_k[iij]==0.0) {

            sigB=dsigB1;

            pp1=2.0*betaS_ij;

            xtmp[0]=x[bt_j][0]-x[bt_i][0];

            xtmp[1]=x[bt_j][1]-x[bt_i][1];

            xtmp[2]=x[bt_j][2]-x[bt_i][2];

            for(pp=0;pp<3;pp++) {

              bt_sg[m].dSigB[pp]=dsigB2*bt_sg[m].dSigB1[pp];

            }

CRA Git | Maintained and supported by SUSTech CRA and CCSE