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fix_nve_sphere_omp.cpp
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rLAMMPS lammps
fix_nve_sphere_omp.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.
------------------------------------------------------------------------- */
#include "math.h"
#include "stdio.h"
#include "string.h"
#include "fix_nve_sphere_omp.h"
#include "atom.h"
#include "atom_vec.h"
#include "update.h"
#include "respa.h"
#include "force.h"
#include "error.h"
using
namespace
LAMMPS_NS
;
#define INERTIA 0.4
// moment of inertia prefactor for sphere
enum
{
NONE
,
DIPOLE
};
/* ---------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- */
void
FixNVESphereOMP
::
initial_integrate
(
int
vflag
)
{
double
**
x
=
atom
->
x
;
double
**
v
=
atom
->
v
;
double
**
f
=
atom
->
f
;
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
i
;
if
(
igroup
==
atom
->
firstgroup
)
nlocal
=
atom
->
nfirst
;
// set timestep here since dt may have changed or come via rRESPA
const
double
dtfrotate
=
dtf
/
INERTIA
;
// update v,x,omega for all particles
// d_omega/dt = torque / inertia
#if defined(_OPENMP)
#pragma omp parallel for private(i) default(shared)
#endif
for
(
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
{
const
double
dtfm
=
dtf
/
rmass
[
i
];
v
[
i
][
0
]
+=
dtfm
*
f
[
i
][
0
];
v
[
i
][
1
]
+=
dtfm
*
f
[
i
][
1
];
v
[
i
][
2
]
+=
dtfm
*
f
[
i
][
2
];
x
[
i
][
0
]
+=
dtv
*
v
[
i
][
0
];
x
[
i
][
1
]
+=
dtv
*
v
[
i
][
1
];
x
[
i
][
2
]
+=
dtv
*
v
[
i
][
2
];
const
double
dtirotate
=
dtfrotate
/
(
radius
[
i
]
*
radius
[
i
]
*
rmass
[
i
]);
omega
[
i
][
0
]
+=
dtirotate
*
torque
[
i
][
0
];
omega
[
i
][
1
]
+=
dtirotate
*
torque
[
i
][
1
];
omega
[
i
][
2
]
+=
dtirotate
*
torque
[
i
][
2
];
}
}
// update mu for dipoles
// d_mu/dt = omega cross mu
// renormalize mu to dipole length
if
(
extra
==
DIPOLE
)
{
double
**
mu
=
atom
->
mu
;
#if defined(_OPENMP)
#pragma omp parallel for private(i) default(shared)
#endif
for
(
i
=
0
;
i
<
nlocal
;
i
++
)
{
double
g0
,
g1
,
g2
,
msq
,
scale
;
if
(
mask
[
i
]
&
groupbit
)
{
if
(
mu
[
i
][
3
]
>
0.0
)
{
g0
=
mu
[
i
][
0
]
+
dtv
*
(
omega
[
i
][
1
]
*
mu
[
i
][
2
]
-
omega
[
i
][
2
]
*
mu
[
i
][
1
]);
g1
=
mu
[
i
][
1
]
+
dtv
*
(
omega
[
i
][
2
]
*
mu
[
i
][
0
]
-
omega
[
i
][
0
]
*
mu
[
i
][
2
]);
g2
=
mu
[
i
][
2
]
+
dtv
*
(
omega
[
i
][
0
]
*
mu
[
i
][
1
]
-
omega
[
i
][
1
]
*
mu
[
i
][
0
]);
msq
=
g0
*
g0
+
g1
*
g1
+
g2
*
g2
;
scale
=
mu
[
i
][
3
]
/
sqrt
(
msq
);
mu
[
i
][
0
]
=
g0
*
scale
;
mu
[
i
][
1
]
=
g1
*
scale
;
mu
[
i
][
2
]
=
g2
*
scale
;
}
}
}
}
}
/* ---------------------------------------------------------------------- */
void
FixNVESphereOMP
::
final_integrate
()
{
double
**
v
=
atom
->
v
;
double
**
f
=
atom
->
f
;
double
**
omega
=
atom
->
omega
;
double
**
torque
=
atom
->
torque
;
double
*
rmass
=
atom
->
rmass
;
double
*
radius
=
atom
->
radius
;
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
int
i
;
if
(
igroup
==
atom
->
firstgroup
)
nlocal
=
atom
->
nfirst
;
// set timestep here since dt may have changed or come via rRESPA
const
double
dtfrotate
=
dtf
/
INERTIA
;
// update v,omega for all particles
// d_omega/dt = torque / inertia
#if defined(_OPENMP)
#pragma omp parallel for private(i) default(shared)
#endif
for
(
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
{
const
double
dtfm
=
dtf
/
rmass
[
i
];
v
[
i
][
0
]
+=
dtfm
*
f
[
i
][
0
];
v
[
i
][
1
]
+=
dtfm
*
f
[
i
][
1
];
v
[
i
][
2
]
+=
dtfm
*
f
[
i
][
2
];
const
double
dtirotate
=
dtfrotate
/
(
radius
[
i
]
*
radius
[
i
]
*
rmass
[
i
]);
omega
[
i
][
0
]
+=
dtirotate
*
torque
[
i
][
0
];
omega
[
i
][
1
]
+=
dtirotate
*
torque
[
i
][
1
];
omega
[
i
][
2
]
+=
dtirotate
*
torque
[
i
][
2
];
}
}
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