ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

recover virial and nofdotr related changes by @athomps and @akohlmey

Browse Source
This commit is contained in:
Axel Kohlmeyer
2021-07-12 15:58:27 -04:00
parent 757e2f8cff
commit f4239530bd
26 changed files with 244 additions and 675 deletions
Download Patch File Download Diff File Expand all files Collapse all files

58
src/pair.cpp
View File

@ -991,7 +991,7 @@ void Pair::ev_unset()
}
/* ----------------------------------------------------------------------
tally eng_vdwl and virial into global and per-atom accumulators
tally eng_vdwl and virial into global or per-atom accumulators
need i < nlocal test since called by bond_quartic and dihedral_charmm
------------------------------------------------------------------------- */
@ -1092,7 +1092,7 @@ void Pair::ev_tally(int i, int j, int nlocal, int newton_pair,
}
/* ----------------------------------------------------------------------
tally eng_vdwl and virial into global and per-atom accumulators
tally eng_vdwl and virial into global or per-atom accumulators
can use this version with full neighbor lists
------------------------------------------------------------------------- */
@ -1138,7 +1138,7 @@ void Pair::ev_tally_full(int i, double evdwl, double ecoul, double fpair,
}
/* ----------------------------------------------------------------------
tally eng_vdwl and virial into global and per-atom accumulators
tally eng_vdwl and virial into global or per-atom accumulators
for virial, have delx,dely,delz and fx,fy,fz
------------------------------------------------------------------------- */
@ -1232,7 +1232,7 @@ void Pair::ev_tally_xyz(int i, int j, int nlocal, int newton_pair,
}
/* ----------------------------------------------------------------------
tally eng_vdwl and virial into global and per-atom accumulators
tally eng_vdwl and virial into global or per-atom accumulators
for virial, have delx,dely,delz and fx,fy,fz
called when using full neighbor lists
------------------------------------------------------------------------- */
@ -1285,7 +1285,7 @@ void Pair::ev_tally_xyz_full(int i, double evdwl, double ecoul,
}
/* ----------------------------------------------------------------------
tally eng_vdwl and virial into global and per-atom accumulators
tally eng_vdwl and virial into global or per-atom accumulators
called by SW and hbond potentials, newton_pair is always on
virial = riFi + rjFj + rkFk = (rj-ri) Fj + (rk-ri) Fk = drji*fj + drki*fk
------------------------------------------------------------------------- */
@ -1342,7 +1342,7 @@ void Pair::ev_tally3(int i, int j, int k, double evdwl, double ecoul,
}
/* ----------------------------------------------------------------------
tally eng_vdwl and virial into global and per-atom accumulators
tally eng_vdwl and virial into global or per-atom accumulators
called by AIREBO potential, newton_pair is always on
------------------------------------------------------------------------- */
@ -1487,28 +1487,40 @@ void Pair::ev_tally_tip4p(int key, int *list, double *v,
}
/* ----------------------------------------------------------------------
tally virial into per-atom accumulators
called by REAX/C potential, newton_pair is always on
fi is magnitude of force on atom i
tally virial into global or per-atom accumulators
called by ReaxFF potential, newton_pair is always on
fi is magnitude of force on atom i, deli is the direction
note that the other atom (j) is not updated, due to newton on
------------------------------------------------------------------------- */
void Pair::v_tally(int i, double *fi, double *deli)
void Pair::v_tally2_newton(int i, double *fi, double *deli)
{
double v[6];
v[0] = 0.5*deli[0]*fi[0];
v[1] = 0.5*deli[1]*fi[1];
v[2] = 0.5*deli[2]*fi[2];
v[3] = 0.5*deli[0]*fi[1];
v[4] = 0.5*deli[0]*fi[2];
v[5] = 0.5*deli[1]*fi[2];
v[0] = deli[0]*fi[0];
v[1] = deli[1]*fi[1];
v[2] = deli[2]*fi[2];
v[3] = deli[0]*fi[1];
v[4] = deli[0]*fi[2];
v[5] = deli[1]*fi[2];
vatom[i][0] += v[0]; vatom[i][1] += v[1]; vatom[i][2] += v[2];
vatom[i][3] += v[3]; vatom[i][4] += v[4]; vatom[i][5] += v[5];
if (vflag_global) {
virial[0] += v[0];
virial[1] += v[1];
virial[2] += v[2];
virial[3] += v[3];
virial[4] += v[4];
virial[5] += v[5];
}
if (vflag_atom) {
vatom[i][0] += v[0]; vatom[i][1] += v[1]; vatom[i][2] += v[2];
vatom[i][3] += v[3]; vatom[i][4] += v[4]; vatom[i][5] += v[5];
}
}
/* ----------------------------------------------------------------------
tally virial into per-atom accumulators
tally virial into global or per-atom accumulators
called by AIREBO potential, newton_pair is always on
fpair is magnitude of force on atom I
------------------------------------------------------------------------- */
@ -1549,7 +1561,7 @@ void Pair::v_tally2(int i, int j, double fpair, double *drij)
/* ----------------------------------------------------------------------
tally virial into per-atom accumulators
called by AIREBO and Tersoff potential, newton_pair is always on
called by AIREBO and Tersoff potentials, newton_pair is always on
------------------------------------------------------------------------- */
void Pair::v_tally3(int i, int j, int k, double *fi, double *fj, double *drik, double *drjk)
@ -1589,8 +1601,8 @@ void Pair::v_tally3(int i, int j, int k, double *fi, double *fj, double *drik, d
}
/* ----------------------------------------------------------------------
tally virial into per-atom accumulators
called by AIREBO potential, newton_pair is always on
tally virial into global or per-atom accumulators
called by AIREBO potential, Tersoff, ReaxFF potentials, newton_pair is always on
------------------------------------------------------------------------- */
void Pair::v_tally4(int i, int j, int k, int m,
@ -1634,7 +1646,7 @@ void Pair::v_tally4(int i, int j, int k, int m,
}
/* ----------------------------------------------------------------------
tally virial into global and per-atom accumulators
tally virial into global or per-atom accumulators
called by pair lubricate potential with 6 tensor components
------------------------------------------------------------------------- */