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pair_gran_hertzian.cpp
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rLAMMPS lammps
pair_gran_hertzian.cpp
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing authors: Leo Silbert (SNL), Gary Grest (SNL)
------------------------------------------------------------------------- */
#include "math.h"
#include "stdio.h"
#include "string.h"
#include "pair_gran_hertzian.h"
#include "atom.h"
#include "force.h"
#include "neigh_list.h"
using
namespace
LAMMPS_NS
;
#define MIN(a,b) ((a) < (b) ? (a) : (b))
#define MAX(a,b) ((a) > (b) ? (a) : (b))
/* ---------------------------------------------------------------------- */
PairGranHertzian
::
PairGranHertzian
(
LAMMPS
*
lmp
)
:
PairGranHistory
(
lmp
)
{
history
=
1
;
}
/* ---------------------------------------------------------------------- */
void
PairGranHertzian
::
compute
(
int
eflag
,
int
vflag
)
{
int
i
,
j
,
ii
,
jj
,
inum
,
jnum
;
double
xtmp
,
ytmp
,
ztmp
,
delx
,
dely
,
delz
;
double
radi
,
radj
,
radsum
,
rsq
,
r
,
rinv
;
double
vr1
,
vr2
,
vr3
,
vnnr
,
vn1
,
vn2
,
vn3
,
vt1
,
vt2
,
vt3
;
double
wr1
,
wr2
,
wr3
;
double
vtr1
,
vtr2
,
vtr3
,
vrel
;
double
xmeff
,
damp
,
ccel
,
ccelx
,
ccely
,
ccelz
,
tor1
,
tor2
,
tor3
;
double
fn
,
fs
,
fs1
,
fs2
,
fs3
;
double
shrmag
,
rsht
,
rhertz
;
int
*
ilist
,
*
jlist
,
*
numneigh
,
**
firstneigh
;
int
*
touch
,
**
firsttouch
;
double
*
shear
,
*
allshear
,
**
firstshear
;
double
**
f
=
atom
->
f
;
double
**
x
=
atom
->
x
;
double
**
v
=
atom
->
v
;
double
**
omega
=
atom
->
omega
;
double
**
torque
=
atom
->
torque
;
double
*
radius
=
atom
->
radius
;
double
*
rmass
=
atom
->
rmass
;
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
int
newton_pair
=
force
->
newton_pair
;
inum
=
list
->
inum
;
ilist
=
list
->
ilist
;
numneigh
=
list
->
numneigh
;
firstneigh
=
list
->
firstneigh
;
firsttouch
=
list
->
listgranhistory
->
firstneigh
;
firstshear
=
list
->
listgranhistory
->
firstdouble
;
// loop over neighbors of my atoms
for
(
ii
=
0
;
ii
<
inum
;
ii
++
)
{
i
=
ilist
[
ii
];
xtmp
=
x
[
i
][
0
];
ytmp
=
x
[
i
][
1
];
ztmp
=
x
[
i
][
2
];
radi
=
radius
[
i
];
touch
=
firsttouch
[
i
];
allshear
=
firstshear
[
i
];
jlist
=
firstneigh
[
i
];
jnum
=
numneigh
[
i
];
for
(
jj
=
0
;
jj
<
jnum
;
jj
++
)
{
j
=
jlist
[
jj
];
delx
=
xtmp
-
x
[
j
][
0
];
dely
=
ytmp
-
x
[
j
][
1
];
delz
=
ztmp
-
x
[
j
][
2
];
rsq
=
delx
*
delx
+
dely
*
dely
+
delz
*
delz
;
radj
=
radius
[
j
];
radsum
=
radi
+
radj
;
if
(
rsq
>=
radsum
*
radsum
)
{
// unset touching neighbors
touch
[
jj
]
=
0
;
shear
=
&
allshear
[
3
*
jj
];
shear
[
0
]
=
0.0
;
shear
[
1
]
=
0.0
;
shear
[
2
]
=
0.0
;
}
else
{
r
=
sqrt
(
rsq
);
// relative translational velocity
vr1
=
v
[
i
][
0
]
-
v
[
j
][
0
];
vr2
=
v
[
i
][
1
]
-
v
[
j
][
1
];
vr3
=
v
[
i
][
2
]
-
v
[
j
][
2
];
vr1
*=
dt
;
vr2
*=
dt
;
vr3
*=
dt
;
// normal component
vnnr
=
vr1
*
delx
+
vr2
*
dely
+
vr3
*
delz
;
vn1
=
delx
*
vnnr
/
rsq
;
vn2
=
dely
*
vnnr
/
rsq
;
vn3
=
delz
*
vnnr
/
rsq
;
// tangential component
vt1
=
vr1
-
vn1
;
vt2
=
vr2
-
vn2
;
vt3
=
vr3
-
vn3
;
// relative rotational velocity
wr1
=
radi
*
omega
[
i
][
0
]
+
radj
*
omega
[
j
][
0
];
wr2
=
radi
*
omega
[
i
][
1
]
+
radj
*
omega
[
j
][
1
];
wr3
=
radi
*
omega
[
i
][
2
]
+
radj
*
omega
[
j
][
2
];
wr1
*=
dt
/
r
;
wr2
*=
dt
/
r
;
wr3
*=
dt
/
r
;
// normal damping term
// this definition of DAMP includes the extra 1/r term
xmeff
=
rmass
[
i
]
*
rmass
[
j
]
/
(
rmass
[
i
]
+
rmass
[
j
]);
if
(
mask
[
i
]
&
freeze_group_bit
)
xmeff
=
rmass
[
j
];
if
(
mask
[
j
]
&
freeze_group_bit
)
xmeff
=
rmass
[
i
];
damp
=
xmeff
*
gamman_dl
*
vnnr
/
rsq
;
ccel
=
xkk
*
(
radsum
-
r
)
/
r
-
damp
;
rhertz
=
sqrt
(
radsum
-
r
);
ccel
=
rhertz
*
ccel
;
// relative velocities
vtr1
=
vt1
-
(
delz
*
wr2
-
dely
*
wr3
);
vtr2
=
vt2
-
(
delx
*
wr3
-
delz
*
wr1
);
vtr3
=
vt3
-
(
dely
*
wr1
-
delx
*
wr2
);
vrel
=
vtr1
*
vtr1
+
vtr2
*
vtr2
+
vtr3
*
vtr3
;
vrel
=
sqrt
(
vrel
);
// shear history effects
// shrmag = magnitude of shear
touch
[
jj
]
=
1
;
shear
=
&
allshear
[
3
*
jj
];
shear
[
0
]
+=
vtr1
;
shear
[
1
]
+=
vtr2
;
shear
[
2
]
+=
vtr3
;
shrmag
=
sqrt
(
shear
[
0
]
*
shear
[
0
]
+
shear
[
1
]
*
shear
[
1
]
+
shear
[
2
]
*
shear
[
2
]);
// rotate shear displacements correctly
rsht
=
shear
[
0
]
*
delx
+
shear
[
1
]
*
dely
+
shear
[
2
]
*
delz
;
rsht
/=
rsq
;
shear
[
0
]
-=
rsht
*
delx
;
shear
[
1
]
-=
rsht
*
dely
;
shear
[
2
]
-=
rsht
*
delz
;
// tangential forces
fs1
=
-
rhertz
*
(
xkkt
*
shear
[
0
]
+
xmeff
*
gammas_dl
*
vtr1
);
fs2
=
-
rhertz
*
(
xkkt
*
shear
[
1
]
+
xmeff
*
gammas_dl
*
vtr2
);
fs3
=
-
rhertz
*
(
xkkt
*
shear
[
2
]
+
xmeff
*
gammas_dl
*
vtr3
);
// force normalization
// rescale frictional displacements and forces if needed
fs
=
sqrt
(
fs1
*
fs1
+
fs2
*
fs2
+
fs3
*
fs3
);
fn
=
xmu
*
fabs
(
ccel
*
r
);
if
(
fs
>
fn
)
{
if
(
shrmag
!=
0.0
)
{
shear
[
0
]
=
(
fn
/
fs
)
*
(
shear
[
0
]
+
xmeff
*
gammas_dl
*
vtr1
/
xkkt
)
-
xmeff
*
gammas_dl
*
vtr1
/
xkkt
;
shear
[
1
]
=
(
fn
/
fs
)
*
(
shear
[
1
]
+
xmeff
*
gammas_dl
*
vtr2
/
xkkt
)
-
xmeff
*
gammas_dl
*
vtr2
/
xkkt
;
shear
[
2
]
=
(
fn
/
fs
)
*
(
shear
[
2
]
+
xmeff
*
gammas_dl
*
vtr3
/
xkkt
)
-
xmeff
*
gammas_dl
*
vtr3
/
xkkt
;
fs1
*=
fn
/
fs
;
fs2
*=
fn
/
fs
;
fs3
*=
fn
/
fs
;
}
else
{
fs1
=
0.0
;
fs2
=
0.0
;
fs3
=
0.0
;
}
}
// forces & torques
ccelx
=
delx
*
ccel
+
fs1
;
ccely
=
dely
*
ccel
+
fs2
;
ccelz
=
delz
*
ccel
+
fs3
;
f
[
i
][
0
]
+=
ccelx
;
f
[
i
][
1
]
+=
ccely
;
f
[
i
][
2
]
+=
ccelz
;
rinv
=
1
/
r
;
tor1
=
rinv
*
(
dely
*
fs3
-
delz
*
fs2
);
tor2
=
rinv
*
(
delz
*
fs1
-
delx
*
fs3
);
tor3
=
rinv
*
(
delx
*
fs2
-
dely
*
fs1
);
torque
[
i
][
0
]
-=
radi
*
tor1
;
torque
[
i
][
1
]
-=
radi
*
tor2
;
torque
[
i
][
2
]
-=
radi
*
tor3
;
if
(
newton_pair
||
j
<
nlocal
)
{
f
[
j
][
0
]
-=
ccelx
;
f
[
j
][
1
]
-=
ccely
;
f
[
j
][
2
]
-=
ccelz
;
torque
[
j
][
0
]
-=
radj
*
tor1
;
torque
[
j
][
1
]
-=
radj
*
tor2
;
torque
[
j
][
2
]
-=
radj
*
tor3
;
}
}
}
}
}
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