Loading src/pair.cpp +66 −0 Original line number Diff line number Diff line Loading @@ -690,6 +690,72 @@ void Pair::v_tally4(int i, int j, int k, int m, vatom[m][3] += v[3]; vatom[m][4] += v[4]; vatom[m][5] += v[5]; } /* ---------------------------------------------------------------------- tally virial into global and per-atom accumulators called by pair lubricate potential with 6 tensor components ------------------------------------------------------------------------- */ void Pair::v_tally_tensor(int i, int j, int nlocal, int newton_pair, double vxx, double vyy, double vzz, double vxy, double vxz, double vyz) { double v[6]; v[0] = vxx; v[1] = vyy; v[2] = vzz; v[3] = vxy; v[4] = vxz; v[5] = vyz; if (vflag_global) { if (newton_pair) { virial[0] += v[0]; virial[1] += v[1]; virial[2] += v[2]; virial[3] += v[3]; virial[4] += v[4]; virial[5] += v[5]; } else { if (i < nlocal) { virial[0] += 0.5*v[0]; virial[1] += 0.5*v[1]; virial[2] += 0.5*v[2]; virial[3] += 0.5*v[3]; virial[4] += 0.5*v[4]; virial[5] += 0.5*v[5]; } if (j < nlocal) { virial[0] += 0.5*v[0]; virial[1] += 0.5*v[1]; virial[2] += 0.5*v[2]; virial[3] += 0.5*v[3]; virial[4] += 0.5*v[4]; virial[5] += 0.5*v[5]; } } } if (vflag_atom) { if (newton_pair || i < nlocal) { vatom[i][0] += 0.5*v[0]; vatom[i][1] += 0.5*v[1]; vatom[i][2] += 0.5*v[2]; vatom[i][3] += 0.5*v[3]; vatom[i][4] += 0.5*v[4]; vatom[i][5] += 0.5*v[5]; } if (newton_pair || j < nlocal) { vatom[j][0] += 0.5*v[0]; vatom[j][1] += 0.5*v[1]; vatom[j][2] += 0.5*v[2]; vatom[j][3] += 0.5*v[3]; vatom[j][4] += 0.5*v[4]; vatom[j][5] += 0.5*v[5]; } } } /* ---------------------------------------------------------------------- compute global pair virial via summing F dot r over own & ghost atoms at this point, only pairwise forces have been accumulated in atom->f Loading src/pair.h +2 −0 Original line number Diff line number Diff line Loading @@ -127,6 +127,8 @@ class Pair : protected Pointers { void v_tally3(int, int, int, double *, double *, double *, double *); void v_tally4(int, int, int, int, double *, double *, double *, double *, double *, double *); void v_tally_tensor(int, int, int, int, double, double, double, double, double, double); void virial_compute(); }; Loading Loading
src/pair.cpp +66 −0 Original line number Diff line number Diff line Loading @@ -690,6 +690,72 @@ void Pair::v_tally4(int i, int j, int k, int m, vatom[m][3] += v[3]; vatom[m][4] += v[4]; vatom[m][5] += v[5]; } /* ---------------------------------------------------------------------- tally virial into global and per-atom accumulators called by pair lubricate potential with 6 tensor components ------------------------------------------------------------------------- */ void Pair::v_tally_tensor(int i, int j, int nlocal, int newton_pair, double vxx, double vyy, double vzz, double vxy, double vxz, double vyz) { double v[6]; v[0] = vxx; v[1] = vyy; v[2] = vzz; v[3] = vxy; v[4] = vxz; v[5] = vyz; if (vflag_global) { if (newton_pair) { virial[0] += v[0]; virial[1] += v[1]; virial[2] += v[2]; virial[3] += v[3]; virial[4] += v[4]; virial[5] += v[5]; } else { if (i < nlocal) { virial[0] += 0.5*v[0]; virial[1] += 0.5*v[1]; virial[2] += 0.5*v[2]; virial[3] += 0.5*v[3]; virial[4] += 0.5*v[4]; virial[5] += 0.5*v[5]; } if (j < nlocal) { virial[0] += 0.5*v[0]; virial[1] += 0.5*v[1]; virial[2] += 0.5*v[2]; virial[3] += 0.5*v[3]; virial[4] += 0.5*v[4]; virial[5] += 0.5*v[5]; } } } if (vflag_atom) { if (newton_pair || i < nlocal) { vatom[i][0] += 0.5*v[0]; vatom[i][1] += 0.5*v[1]; vatom[i][2] += 0.5*v[2]; vatom[i][3] += 0.5*v[3]; vatom[i][4] += 0.5*v[4]; vatom[i][5] += 0.5*v[5]; } if (newton_pair || j < nlocal) { vatom[j][0] += 0.5*v[0]; vatom[j][1] += 0.5*v[1]; vatom[j][2] += 0.5*v[2]; vatom[j][3] += 0.5*v[3]; vatom[j][4] += 0.5*v[4]; vatom[j][5] += 0.5*v[5]; } } } /* ---------------------------------------------------------------------- compute global pair virial via summing F dot r over own & ghost atoms at this point, only pairwise forces have been accumulated in atom->f Loading
src/pair.h +2 −0 Original line number Diff line number Diff line Loading @@ -127,6 +127,8 @@ class Pair : protected Pointers { void v_tally3(int, int, int, double *, double *, double *, double *); void v_tally4(int, int, int, int, double *, double *, double *, double *, double *, double *); void v_tally_tensor(int, int, int, int, double, double, double, double, double, double); void virial_compute(); }; Loading
