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add infrastructure for enabling fixes to contribute to the virial by aidan

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This commit is contained in:
Axel Kohlmeyer
2017-09-11 11:09:59 -04:00
parent c80203cb01
commit b3547a9eca
2 changed files with 84 additions and 6 deletions
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85
src/fix.cpp
View File

@ -61,6 +61,7 @@ Fix::Fix(LAMMPS *lmp, int narg, char **arg) :
force_reneighbor = 0;
box_change_size = box_change_shape = box_change_domain = 0;
thermo_energy = 0;
thermo_virial = 0;
rigid_flag = 0;
peatom_flag = 0;
virial_flag = 0;
@ -140,8 +141,20 @@ void Fix::modify_params(int narg, char **arg)
} else if (strcmp(arg[iarg],"energy") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix_modify command");
if (strcmp(arg[iarg+1],"no") == 0) thermo_energy = 0;
else if (strcmp(arg[iarg+1],"yes") == 0) thermo_energy = 1;
else error->all(FLERR,"Illegal fix_modify command");
else if (strcmp(arg[iarg+1],"yes") == 0) {
if (!(THERMO_ENERGY & setmask()))
error->all(FLERR,"Illegal fix_modify command");
thermo_energy = 1;
} else error->all(FLERR,"Illegal fix_modify command");
iarg += 2;
} else if (strcmp(arg[iarg],"virial") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix_modify command");
if (strcmp(arg[iarg+1],"no") == 0) thermo_virial = 0;
else if (strcmp(arg[iarg+1],"yes") == 0) {
if (virial_flag == 0)
error->all(FLERR,"Illegal fix_modify command");
thermo_virial = 1;
} else error->all(FLERR,"Illegal fix_modify command");
iarg += 2;
} else if (strcmp(arg[iarg],"respa") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix_modify command");
@ -214,15 +227,22 @@ void Fix::ev_setup(int eflag, int vflag)
}
/* ----------------------------------------------------------------------
setup for virial computation
see integrate::ev_set() for values of vflag (0-6)
fixes call this if use v_tally()
if thermo_virial is on:
setup for virial computation
see integrate::ev_set() for values of vflag (0-6)
fixes call this if use v_tally()
else: set evflag=0
------------------------------------------------------------------------- */
void Fix::v_setup(int vflag)
{
int i,n;
if (!thermo_virial) {
evflag = 0;
return;
}
evflag = 1;
vflag_global = vflag % 4;
@ -316,3 +336,58 @@ void Fix::v_tally(int n, int *list, double total, double *v)
}
}
}
/* ----------------------------------------------------------------------
tally virial into global and per-atom accumulators
i = local index of atom
v = total virial for the interaction
increment global virial by v
increment per-atom virial by v
this method can be used when fix computes forces in post_force()
and the force depends on a distance to some external object
e.g. fix wall/lj93: compute virial only on owned atoms
------------------------------------------------------------------------- */
void Fix::v_tally(int i, double *v)
{
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 component into global and per-atom accumulators
n = index of virial component (0-5)
i = local index of atom
vn = nth component of virial for the interaction
increment nth component of global virial by vn
increment nth component of per-atom virial by vn
this method can be used when fix computes forces in post_force()
and the force depends on a distance to some external object
e.g. fix wall/lj93: compute virial only on owned atoms
------------------------------------------------------------------------- */
void Fix::v_tally(int n, int i, double vn)
{
if (vflag_global)
virial[n] += vn;
if (vflag_atom)
vatom[i][n] += vn;
}

3
src/fix.h
View File

@ -36,6 +36,7 @@ class Fix : protected Pointers {
bigint next_reneighbor; // next timestep to force a reneighboring
int thermo_energy; // 1 if fix_modify enabled ThEng, 0 if not
int thermo_virial; // 1 if fix_modify enabled ThVir, 0 if not
int nevery; // how often to call an end_of_step fix
int rigid_flag; // 1 if Fix integrates rigid bodies, 0 if not
int peatom_flag; // 1 if Fix contributes per-atom eng, 0 if not
@ -223,6 +224,8 @@ class Fix : protected Pointers {
void ev_tally(int, int *, double, double, double *);
void v_setup(int);
void v_tally(int, int *, double, double *);
void v_tally(int, double *);
void v_tally(int, int, double);
// union data struct for packing 32-bit and 64-bit ints into double bufs
// see atom_vec.h for documentation