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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2871 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2009-06-08 18:29:00 +00:00
parent 7d3db28119
commit 04a5fb2526
2 changed files with 68 additions and 0 deletions
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66
src/pair.cpp
View File

@ -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]; 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 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 at this point, only pairwise forces have been accumulated in atom->f

2
src/pair.h
View File

@ -127,6 +127,8 @@ class Pair : protected Pointers {
void v_tally3(int, int, int, double *, double *, double *, double *); void v_tally3(int, int, int, double *, double *, double *, double *);
void v_tally4(int, int, int, int, double *, double *, double *, void v_tally4(int, int, int, int, double *, double *, double *,
double *, double *, double *); double *, double *, double *);
void v_tally_tensor(int, int, int, int,
double, double, double, double, double, double);
void virial_compute(); void virial_compute();
}; };