diff --git a/src/MANYBODY/pair_sw.cpp b/src/MANYBODY/pair_sw.cpp index bc3808c24ec0c1b1162152fb297f1bc8ed4ba4a6..da2f5da37e003119d2f77521f883bbb28630bc20 100644 --- a/src/MANYBODY/pair_sw.cpp +++ b/src/MANYBODY/pair_sw.cpp @@ -106,6 +106,8 @@ void PairSW::compute(int eflag, int vflag) numneigh = list->numneigh; firstneigh = list->firstneigh; + double fxtmp,fytmp,fztmp; + // loop over full neighbor list of my atoms for (ii = 0; ii < inum; ii++) { @@ -115,6 +117,7 @@ void PairSW::compute(int eflag, int vflag) xtmp = x[i][0]; ytmp = x[i][1]; ztmp = x[i][2]; + fxtmp = fytmp = fztmp = 0.0; // two-body interactions, skip half of them @@ -154,12 +157,11 @@ void PairSW::compute(int eflag, int vflag) if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue; } - twobody(¶ms[ijparam],rsq,fpair,eflag,evdwl); - f[i][0] += delx*fpair; - f[i][1] += dely*fpair; - f[i][2] += delz*fpair; + fxtmp += delx*fpair; + fytmp += dely*fpair; + fztmp += delz*fpair; f[j][0] -= delx*fpair; f[j][1] -= dely*fpair; f[j][2] -= delz*fpair; @@ -179,6 +181,9 @@ void PairSW::compute(int eflag, int vflag) delr1[2] = x[j][2] - ztmp; rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; + double fjxtmp,fjytmp,fjztmp; + fjxtmp = fjytmp = fjztmp = 0.0; + for (kk = jj+1; kk < numshort; kk++) { k = neighshort[kk]; ktype = map[type[k]]; @@ -193,19 +198,25 @@ void PairSW::compute(int eflag, int vflag) threebody(¶ms[ijparam],¶ms[ikparam],¶ms[ijkparam], rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl); - f[i][0] -= fj[0] + fk[0]; - f[i][1] -= fj[1] + fk[1]; - f[i][2] -= fj[2] + fk[2]; - f[j][0] += fj[0]; - f[j][1] += fj[1]; - f[j][2] += fj[2]; + fxtmp -= fj[0] + fk[0]; + fytmp -= fj[1] + fk[1]; + fztmp -= fj[2] + fk[2]; + fjxtmp += fj[0]; + fjytmp += fj[1]; + fjztmp += fj[2]; f[k][0] += fk[0]; f[k][1] += fk[1]; f[k][2] += fk[2]; if (evflag) ev_tally3(i,j,k,evdwl,0.0,fj,fk,delr1,delr2); } + f[j][0] += fjxtmp; + f[j][1] += fjytmp; + f[j][2] += fjztmp; } + f[i][0] += fxtmp; + f[i][1] += fytmp; + f[i][2] += fztmp; } if (vflag_fdotr) virial_fdotr_compute();