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energy/virial tallying for UB bonds

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This commit is contained in:
Steve Plimpton
2022-03-08 13:41:16 -07:00
parent c62f6a3ad0
commit 30f62cae09
3 changed files with 90 additions and 4 deletions
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88
src/angle.cpp
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@ -179,6 +179,7 @@ void Angle::ev_setup(int eflag, int vflag, int alloc)
/* ----------------------------------------------------------------------
tally energy and virial into global and per-atom accumulators
virial = r1F1 + r2F2 + r3F3 = (r1-r2) F1 + (r3-r2) F3 = del1*f1 + del2*f3
called by standard 3-body angles
------------------------------------------------------------------------- */
void Angle::ev_tally(int i, int j, int k, int nlocal, int newton_bond,
@ -341,6 +342,7 @@ void Angle::ev_tally(int i, int j, int k, int nlocal, int newton_bond,
/* ----------------------------------------------------------------------
tally energy and virial into global and per-atom accumulators
virial = r1F1 + r2F2 + r3F3 + r4F4
called by AngleAmoeba for its 4-body angle term
------------------------------------------------------------------------- */
void Angle::ev_tally4(int i, int j, int k, int m, int nlocal, int newton_bond,
@ -437,6 +439,92 @@ void Angle::ev_tally4(int i, int j, int k, int m, int nlocal, int newton_bond,
}
}
/* ----------------------------------------------------------------------
tally energy and virial into global and per-atom accumulators
called by AngleAmoeba for its 2-body Urey-Bradley H-H bond term
identical to Bond:ev_tally()
------------------------------------------------------------------------- */
void Angle::ev_tally2(int i, int j, int nlocal, int newton_bond,
double ebond, double fbond,
double delx, double dely, double delz)
{
double ebondhalf,v[6];
if (eflag_either) {
if (eflag_global) {
if (newton_bond) energy += ebond;
else {
ebondhalf = 0.5*ebond;
if (i < nlocal) energy += ebondhalf;
if (j < nlocal) energy += ebondhalf;
}
}
if (eflag_atom) {
ebondhalf = 0.5*ebond;
if (newton_bond || i < nlocal) eatom[i] += ebondhalf;
if (newton_bond || j < nlocal) eatom[j] += ebondhalf;
}
}
if (vflag_either) {
v[0] = delx*delx*fbond;
v[1] = dely*dely*fbond;
v[2] = delz*delz*fbond;
v[3] = delx*dely*fbond;
v[4] = delx*delz*fbond;
v[5] = dely*delz*fbond;
if (vflag_global) {
if (newton_bond) {
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_bond || 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_bond || 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];
}
}
}
}
/* ---------------------------------------------------------------------- */
double Angle::memory_usage()