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Made two changes:

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-recomputed up-to-date pressure tensor (fixes energy
conservation problem with aniso)
	-changed ndof for iso (fixes volume fluctuation problem with iso)
This commit is contained in:
Aidan Thompson
2018-12-12 17:31:42 -07:00
parent ad1b1897d8
commit 6f33ce9dba
3 changed files with 69 additions and 5 deletions
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54
src/compute_pressure.cpp
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@ -261,6 +261,60 @@ void ComputePressure::compute_vector()
}
}
/* ----------------------------------------------------------------------
compute pressure tensor
assume KE tensor has already been computed
------------------------------------------------------------------------- */
void ComputePressure::compute_vector_ke_scalar()
{
invoked_vector = update->ntimestep;
if (update->vflag_global != invoked_vector)
error->all(FLERR,"Virial was not tallied on needed timestep");
if (force->kspace && kspace_virial && force->kspace->scalar_pressure_flag)
error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' for "
"tensor components with kspace_style msm");
// invoke temperature if it hasn't been already
double t;
if (keflag) {
if (temperature->invoked_scalar != update->ntimestep)
t = temperature->compute_scalar();
else t = temperature->scalar;
}
if (dimension == 3) {
inv_volume = 1.0 / (domain->xprd * domain->yprd * domain->zprd);
virial_compute(6,3);
if (keflag) {
double kescalar = temperature->dof * boltz * t / 3.0;
for (int i = 0; i < 3; i++)
vector[i] = (kescalar + virial[i]) * inv_volume * nktv2p;
for (int i = 3; i < 6; i++)
vector[i] = virial[i] * inv_volume * nktv2p;
} else
for (int i = 0; i < 6; i++)
vector[i] = virial[i] * inv_volume * nktv2p;
} else {
inv_volume = 1.0 / (domain->xprd * domain->yprd);
virial_compute(4,2);
if (keflag) {
double kescalar = temperature->dof * boltz * t / 2.0;
vector[0] = (kescalar + virial[0]) * inv_volume * nktv2p;
vector[1] = (kescalar + virial[1]) * inv_volume * nktv2p;
vector[3] = virial[3] * inv_volume * nktv2p;
vector[2] = vector[4] = vector[5] = 0.0;
} else {
vector[0] = virial[0] * inv_volume * nktv2p;
vector[1] = virial[1] * inv_volume * nktv2p;
vector[3] = virial[3] * inv_volume * nktv2p;
vector[2] = vector[4] = vector[5] = 0.0;
}
}
}
/* ---------------------------------------------------------------------- */
void ComputePressure::virial_compute(int n, int ndiag)