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pair_lj_cut_kokkos_light.cpp
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rLAMMPS lammps
pair_lj_cut_kokkos_light.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 author: Paul Crozier (SNL)
------------------------------------------------------------------------- */
#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include "pair_lj_cut_kokkos_light.h"
#include "atom.h"
#include "comm.h"
#include "force.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "neigh_request.h"
#include "update.h"
#include "integrate.h"
#include "respa.h"
#include "math_const.h"
#include "memory.h"
#include "error.h"
#include "kokkos.h"
#include "atom_kokkos.h"
#include "atom_masks.h"
using
namespace
LAMMPS_NS
;
using
namespace
MathConst
;
/* ---------------------------------------------------------------------- */
PairLJCutKokkosLight
::
PairLJCutKokkosLight
(
LAMMPS
*
lmp
)
:
Pair
(
lmp
)
{
respa_enable
=
1
;
writedata
=
1
;
atomKK
=
(
AtomKokkos
*
)
atom
;
execution_space
=
Device
;
datamask_read
=
X_MASK
|
F_MASK
|
TYPE_MASK
|
ENERGY_MASK
|
VIRIAL_MASK
;
datamask_modify
=
F_MASK
|
ENERGY_MASK
|
VIRIAL_MASK
;
cutsq
=
NULL
;
}
/* ---------------------------------------------------------------------- */
PairLJCutKokkosLight
::~
PairLJCutKokkosLight
()
{
if
(
allocated
)
{
memory
->
destroy
(
setflag
);
memory
->
destroy
(
cutsq
);
}
}
/* ---------------------------------------------------------------------- */
void
PairLJCutKokkosLight
::
compute
(
int
eflag
,
int
vflag
)
{
if
(
eflag
||
vflag
)
ev_setup
(
eflag
,
vflag
);
else
evflag
=
vflag_fdotr
=
0
;
Kokkos
::
View
<
const
double
*
[
3
]
>
x
=
atomKK
->
k_x
.
d_view
;;
Kokkos
::
View
<
double
*
[
3
],
Kokkos
::
MemoryTraits
<
Kokkos
::
Atomic
>
>
f
=
atomKK
->
k_f
.
d_view
;;
Kokkos
::
View
<
const
int
*>
type
=
atomKK
->
k_type
.
d_view
;
int
nlocal
=
atom
->
nlocal
;
double
special_lj
[
4
];
special_lj
[
0
]
=
force
->
special_lj
[
0
];
special_lj
[
1
]
=
force
->
special_lj
[
1
];
special_lj
[
2
]
=
force
->
special_lj
[
2
];
special_lj
[
3
]
=
force
->
special_lj
[
3
];
int
newton_pair
=
force
->
newton_pair
;
NeighListKokkos
<
Kokkos
::
DefaultExecutionSpace
>
kk_list
=
*
((
NeighListKokkos
<
Kokkos
::
DefaultExecutionSpace
>*
)
list
);
const
int
inum
=
kk_list
.
inum
;
Kokkos
::
View
<
const
int
*>
ilist
=
kk_list
.
d_ilist
;
Kokkos
::
View
<
const
int
*>
numneigh
=
kk_list
.
d_numneigh
;
copymode
=
1
;
// loop over neighbors of my atoms
Kokkos
::
parallel_for
(
inum
,
KOKKOS_LAMBDA
(
const
int
&
ii
)
{
const
int
i
=
ilist
(
ii
);
const
double
xtmp
=
x
(
i
,
0
);
const
double
ytmp
=
x
(
i
,
0
);
const
double
ztmp
=
x
(
i
,
0
);
const
int
itype
=
type
(
i
);
const
AtomNeighborsConst
jlist
=
kk_list
.
get_neighbors_const
(
i
);
const
int
jnum
=
numneigh
(
i
);
double
fx
=
0.0
;
double
fy
=
0.0
;
double
fz
=
0.0
;
for
(
int
jj
=
0
;
jj
<
jnum
;
jj
++
)
{
int
j
=
jlist
(
jj
);
const
double
factor_lj
=
special_lj
[
sbmask
(
j
)];
j
&=
NEIGHMASK
;
const
double
delx
=
xtmp
-
x
(
j
,
0
);
const
double
dely
=
ytmp
-
x
(
j
,
1
);
const
double
delz
=
ztmp
-
x
(
j
,
2
);
const
double
rsq
=
delx
*
delx
+
dely
*
dely
+
delz
*
delz
;
const
int
jtype
=
type
(
j
);
if
(
rsq
<
cut2
(
itype
,
jtype
))
{
const
double
r2inv
=
1.0
/
rsq
;
const
double
r6inv
=
r2inv
*
r2inv
*
r2inv
;
const
double
forcelj
=
r6inv
*
(
lj1
(
itype
,
jtype
)
*
r6inv
-
lj2
(
itype
,
jtype
));
const
double
fpair
=
factor_lj
*
forcelj
*
r2inv
;
fx
+=
delx
*
fpair
;
fy
+=
dely
*
fpair
;
fz
+=
delz
*
fpair
;
if
(
newton_pair
||
j
<
nlocal
)
{
f
(
j
,
0
)
-=
delx
*
fpair
;
f
(
j
,
1
)
-=
dely
*
fpair
;
f
(
j
,
2
)
-=
delz
*
fpair
;
}
if
(
eflag
)
{
double
evdwl
=
r6inv
*
(
lj3
(
itype
,
jtype
)
*
r6inv
-
lj4
(
itype
,
jtype
))
-
offset
(
itype
,
jtype
);
evdwl
*=
factor_lj
;
if
(
vflag_either
||
eflag_atom
)
ev_tally
(
ev
,
i
,
j
,
evdwl
,
fpair
,
delx
,
dely
,
delz
);
}
}
}
f
(
i
,
0
)
+=
fx
;
f
(
i
,
1
)
+=
fy
;
f
(
i
,
2
)
+=
fz
;
});
copymode
=
0
;
if
(
vflag_fdotr
)
pair_virial_fdotr_compute
(
this
);
}
/* ---------------------------------------------------------------------- */
void
PairLJCutKokkosLight
::
compute_inner
()
{
/*int i,j,ii,jj,inum,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,fpair;
double rsq,r2inv,r6inv,forcelj,factor_lj,rsw;
int *ilist,*jlist,*numneigh,**firstneigh;
double **x = atom->x;
double **f = atom->f;
int *type = atom->type;
int nlocal = atom->nlocal;
double *special_lj = force->special_lj;
int newton_pair = force->newton_pair;
inum = listinner->inum;
ilist = listinner->ilist;
numneigh = listinner->numneigh;
firstneigh = listinner->firstneigh;
double cut_out_on = cut_respa[0];
double cut_out_off = cut_respa[1];
double cut_out_diff = cut_out_off - cut_out_on;
double cut_out_on_sq = cut_out_on*cut_out_on;
double cut_out_off_sq = cut_out_off*cut_out_off;
// 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];
itype = type[i];
jlist = firstneigh[i];
jnum = numneigh[i];
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
factor_lj = special_lj[sbmask(j)];
j &= NEIGHMASK;
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx*delx + dely*dely + delz*delz;
if (rsq < cut_out_off_sq) {
r2inv = 1.0/rsq;
r6inv = r2inv*r2inv*r2inv;
jtype = type[j];
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
fpair = factor_lj*forcelj*r2inv;
if (rsq > cut_out_on_sq) {
rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
fpair *= 1.0 - rsw*rsw*(3.0 - 2.0*rsw);
}
f[i][0] += delx*fpair;
f[i][1] += dely*fpair;
f[i][2] += delz*fpair;
if (newton_pair || j < nlocal) {
f[j][0] -= delx*fpair;
f[j][1] -= dely*fpair;
f[j][2] -= delz*fpair;
}
}
}
}*/
}
/* ---------------------------------------------------------------------- */
void
PairLJCutKokkosLight
::
compute_middle
()
{
/*int i,j,ii,jj,inum,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,fpair;
double rsq,r2inv,r6inv,forcelj,factor_lj,rsw;
int *ilist,*jlist,*numneigh,**firstneigh;
double **x = atom->x;
double **f = atom->f;
int *type = atom->type;
int nlocal = atom->nlocal;
double *special_lj = force->special_lj;
int newton_pair = force->newton_pair;
inum = listmiddle->inum;
ilist = listmiddle->ilist;
numneigh = listmiddle->numneigh;
firstneigh = listmiddle->firstneigh;
double cut_in_off = cut_respa[0];
double cut_in_on = cut_respa[1];
double cut_out_on = cut_respa[2];
double cut_out_off = cut_respa[3];
double cut_in_diff = cut_in_on - cut_in_off;
double cut_out_diff = cut_out_off - cut_out_on;
double cut_in_off_sq = cut_in_off*cut_in_off;
double cut_in_on_sq = cut_in_on*cut_in_on;
double cut_out_on_sq = cut_out_on*cut_out_on;
double cut_out_off_sq = cut_out_off*cut_out_off;
// 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];
itype = type[i];
jlist = firstneigh[i];
jnum = numneigh[i];
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
factor_lj = special_lj[sbmask(j)];
j &= NEIGHMASK;
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx*delx + dely*dely + delz*delz;
if (rsq < cut_out_off_sq && rsq > cut_in_off_sq) {
r2inv = 1.0/rsq;
r6inv = r2inv*r2inv*r2inv;
jtype = type[j];
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
fpair = factor_lj*forcelj*r2inv;
if (rsq < cut_in_on_sq) {
rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
fpair *= rsw*rsw*(3.0 - 2.0*rsw);
}
if (rsq > cut_out_on_sq) {
rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
fpair *= 1.0 + rsw*rsw*(2.0*rsw - 3.0);
}
f[i][0] += delx*fpair;
f[i][1] += dely*fpair;
f[i][2] += delz*fpair;
if (newton_pair || j < nlocal) {
f[j][0] -= delx*fpair;
f[j][1] -= dely*fpair;
f[j][2] -= delz*fpair;
}
}
}
}*/
}
/* ---------------------------------------------------------------------- */
void
PairLJCutKokkosLight
::
compute_outer
(
int
eflag
,
int
vflag
)
{
/* int i,j,ii,jj,inum,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
double rsq,r2inv,r6inv,forcelj,factor_lj,rsw;
int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = 0;
double **x = atom->x;
double **f = atom->f;
int *type = atom->type;
int nlocal = atom->nlocal;
double *special_lj = force->special_lj;
int newton_pair = force->newton_pair;
inum = listouter->inum;
ilist = listouter->ilist;
numneigh = listouter->numneigh;
firstneigh = listouter->firstneigh;
double cut_in_off = cut_respa[2];
double cut_in_on = cut_respa[3];
double cut_in_diff = cut_in_on - cut_in_off;
double cut_in_off_sq = cut_in_off*cut_in_off;
double cut_in_on_sq = cut_in_on*cut_in_on;
// 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];
itype = type[i];
jlist = firstneigh[i];
jnum = numneigh[i];
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
factor_lj = special_lj[sbmask(j)];
j &= NEIGHMASK;
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx*delx + dely*dely + delz*delz;
jtype = type[j];
if (rsq < cutsq[itype][jtype]) {
if (rsq > cut_in_off_sq) {
r2inv = 1.0/rsq;
r6inv = r2inv*r2inv*r2inv;
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
fpair = factor_lj*forcelj*r2inv;
if (rsq < cut_in_on_sq) {
rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
fpair *= rsw*rsw*(3.0 - 2.0*rsw);
}
f[i][0] += delx*fpair;
f[i][1] += dely*fpair;
f[i][2] += delz*fpair;
if (newton_pair || j < nlocal) {
f[j][0] -= delx*fpair;
f[j][1] -= dely*fpair;
f[j][2] -= delz*fpair;
}
}
if (eflag) {
r2inv = 1.0/rsq;
r6inv = r2inv*r2inv*r2inv;
evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) -
offset[itype][jtype];
evdwl *= factor_lj;
}
if (vflag) {
if (rsq <= cut_in_off_sq) {
r2inv = 1.0/rsq;
r6inv = r2inv*r2inv*r2inv;
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
fpair = factor_lj*forcelj*r2inv;
} else if (rsq < cut_in_on_sq)
fpair = factor_lj*forcelj*r2inv;
}
if (evflag) ev_tally(i,j,nlocal,newton_pair,
evdwl,0.0,fpair,delx,dely,delz);
}
}
}*/
}
/* ----------------------------------------------------------------------
allocate all arrays
------------------------------------------------------------------------- */
void
PairLJCutKokkosLight
::
allocate
()
{
allocated
=
1
;
int
n
=
atom
->
ntypes
;
memory
->
create
(
setflag
,
n
+
1
,
n
+
1
,
"pair:setflag"
);
for
(
int
i
=
1
;
i
<=
n
;
i
++
)
for
(
int
j
=
i
;
j
<=
n
;
j
++
)
setflag
[
i
][
j
]
=
0
;
memory
->
create
(
cutsq
,
n
+
1
,
n
+
1
,
"pair:cutsq"
);
cut
=
Kokkos
::
View
<
double
**>
(
"pair:cut"
,
n
+
1
,
n
+
1
);
cut2
=
Kokkos
::
View
<
double
**>
(
"pair:cut2"
,
n
+
1
,
n
+
1
);
epsilon
=
Kokkos
::
View
<
double
**>
(
"pair:epsilon"
,
n
+
1
,
n
+
1
);
sigma
=
Kokkos
::
View
<
double
**>
(
"pair:sigma"
,
n
+
1
,
n
+
1
);
lj1
=
Kokkos
::
View
<
double
**>
(
"pair:lj1"
,
n
+
1
,
n
+
1
);
lj2
=
Kokkos
::
View
<
double
**>
(
"pair:lj2"
,
n
+
1
,
n
+
1
);
lj3
=
Kokkos
::
View
<
double
**>
(
"pair:lj3"
,
n
+
1
,
n
+
1
);
lj4
=
Kokkos
::
View
<
double
**>
(
"pair:lj4"
,
n
+
1
,
n
+
1
);
offset
=
Kokkos
::
View
<
double
**>
(
"pair:offset"
,
n
+
1
,
n
+
1
);
}
/* ----------------------------------------------------------------------
global settings
------------------------------------------------------------------------- */
void
PairLJCutKokkosLight
::
settings
(
int
narg
,
char
**
arg
)
{
if
(
narg
!=
1
)
error
->
all
(
FLERR
,
"Illegal pair_style command"
);
cut_global
=
force
->
numeric
(
FLERR
,
arg
[
0
]);
// reset cutoffs that have been explicitly set
if
(
allocated
)
{
int
i
,
j
;
for
(
i
=
1
;
i
<=
atom
->
ntypes
;
i
++
)
for
(
j
=
i
+
1
;
j
<=
atom
->
ntypes
;
j
++
)
if
(
setflag
[
i
][
j
])
cut
(
i
,
j
)
=
cut_global
;
}
}
/* ----------------------------------------------------------------------
set coeffs for one or more type pairs
------------------------------------------------------------------------- */
void
PairLJCutKokkosLight
::
coeff
(
int
narg
,
char
**
arg
)
{
if
(
narg
<
4
||
narg
>
5
)
error
->
all
(
FLERR
,
"Incorrect args for pair coefficients"
);
if
(
!
allocated
)
allocate
();
int
ilo
,
ihi
,
jlo
,
jhi
;
force
->
bounds
(
arg
[
0
],
atom
->
ntypes
,
ilo
,
ihi
);
force
->
bounds
(
arg
[
1
],
atom
->
ntypes
,
jlo
,
jhi
);
double
epsilon_one
=
force
->
numeric
(
FLERR
,
arg
[
2
]);
double
sigma_one
=
force
->
numeric
(
FLERR
,
arg
[
3
]);
double
cut_one
=
cut_global
;
if
(
narg
==
5
)
cut_one
=
force
->
numeric
(
FLERR
,
arg
[
4
]);
int
count
=
0
;
for
(
int
i
=
ilo
;
i
<=
ihi
;
i
++
)
{
for
(
int
j
=
MAX
(
jlo
,
i
);
j
<=
jhi
;
j
++
)
{
epsilon
(
i
,
j
)
=
epsilon_one
;
sigma
(
i
,
j
)
=
sigma_one
;
cut
(
i
,
j
)
=
cut_one
;
cut2
(
i
,
j
)
=
cut_one
*
cut_one
;
cut2
(
j
,
i
)
=
cut_one
*
cut_one
;
setflag
[
i
][
j
]
=
1
;
count
++
;
}
}
if
(
count
==
0
)
error
->
all
(
FLERR
,
"Incorrect args for pair coefficients"
);
}
/* ----------------------------------------------------------------------
init specific to this pair style
------------------------------------------------------------------------- */
void
PairLJCutKokkosLight
::
init_style
()
{
// request regular or rRESPA neighbor lists
int
irequest
;
if
(
update
->
whichflag
==
1
&&
strstr
(
update
->
integrate_style
,
"respa"
))
{
int
respa
=
0
;
if
(((
Respa
*
)
update
->
integrate
)
->
level_inner
>=
0
)
respa
=
1
;
if
(((
Respa
*
)
update
->
integrate
)
->
level_middle
>=
0
)
respa
=
2
;
if
(
respa
==
0
)
irequest
=
neighbor
->
request
(
this
,
instance_me
);
else
if
(
respa
==
1
)
{
irequest
=
neighbor
->
request
(
this
,
instance_me
);
neighbor
->
requests
[
irequest
]
->
id
=
1
;
neighbor
->
requests
[
irequest
]
->
half
=
0
;
neighbor
->
requests
[
irequest
]
->
respainner
=
1
;
irequest
=
neighbor
->
request
(
this
,
instance_me
);
neighbor
->
requests
[
irequest
]
->
id
=
3
;
neighbor
->
requests
[
irequest
]
->
half
=
0
;
neighbor
->
requests
[
irequest
]
->
respaouter
=
1
;
}
else
{
irequest
=
neighbor
->
request
(
this
,
instance_me
);
neighbor
->
requests
[
irequest
]
->
id
=
1
;
neighbor
->
requests
[
irequest
]
->
half
=
0
;
neighbor
->
requests
[
irequest
]
->
respainner
=
1
;
irequest
=
neighbor
->
request
(
this
,
instance_me
);
neighbor
->
requests
[
irequest
]
->
id
=
2
;
neighbor
->
requests
[
irequest
]
->
half
=
0
;
neighbor
->
requests
[
irequest
]
->
respamiddle
=
1
;
irequest
=
neighbor
->
request
(
this
,
instance_me
);
neighbor
->
requests
[
irequest
]
->
id
=
3
;
neighbor
->
requests
[
irequest
]
->
half
=
0
;
neighbor
->
requests
[
irequest
]
->
respaouter
=
1
;
}
}
else
irequest
=
neighbor
->
request
(
this
,
instance_me
);
// set rRESPA cutoffs
/*if (strstr(update->integrate_style,"respa") &&
((Respa *) update->integrate)->level_inner >= 0)
cut_respa = ((Respa *) update->integrate)->cutoff;
else*/
cut_respa
=
NULL
;
neighbor
->
requests
[
irequest
]
->
kokkos_host
=
0
;
neighbor
->
requests
[
irequest
]
->
kokkos_device
=
1
;
neighbor
->
requests
[
irequest
]
->
full
=
0
;
neighbor
->
requests
[
irequest
]
->
half
=
1
;
neighbor
->
requests
[
irequest
]
->
full_cluster
=
0
;
}
/* ----------------------------------------------------------------------
neighbor callback to inform pair style of neighbor list to use
regular or rRESPA
------------------------------------------------------------------------- */
void
PairLJCutKokkosLight
::
init_list
(
int
id
,
NeighList
*
ptr
)
{
if
(
id
==
0
)
list
=
ptr
;
else
if
(
id
==
1
)
listinner
=
ptr
;
else
if
(
id
==
2
)
listmiddle
=
ptr
;
else
if
(
id
==
3
)
listouter
=
ptr
;
}
/* ----------------------------------------------------------------------
init for one type pair i,j and corresponding j,i
------------------------------------------------------------------------- */
double
PairLJCutKokkosLight
::
init_one
(
int
i
,
int
j
)
{
if
(
setflag
[
i
][
j
]
==
0
)
{
epsilon
(
i
,
j
)
=
mix_energy
(
epsilon
(
i
,
i
),
epsilon
(
j
,
j
),
sigma
(
i
,
i
),
sigma
(
j
,
j
));
sigma
(
i
,
j
)
=
mix_distance
(
sigma
(
i
,
i
),
sigma
(
j
,
j
));
cut
(
i
,
j
)
=
mix_distance
(
cut
(
i
,
i
),
cut
(
j
,
j
));
}
lj1
(
i
,
j
)
=
48.0
*
epsilon
(
i
,
j
)
*
pow
(
sigma
(
i
,
j
),
12.0
);
lj2
(
i
,
j
)
=
24.0
*
epsilon
(
i
,
j
)
*
pow
(
sigma
(
i
,
j
),
6.0
);
lj3
(
i
,
j
)
=
4.0
*
epsilon
(
i
,
j
)
*
pow
(
sigma
(
i
,
j
),
12.0
);
lj4
(
i
,
j
)
=
4.0
*
epsilon
(
i
,
j
)
*
pow
(
sigma
(
i
,
j
),
6.0
);
if
(
offset_flag
)
{
double
ratio
=
sigma
(
i
,
j
)
/
cut
(
i
,
j
);
offset
(
i
,
j
)
=
4.0
*
epsilon
(
i
,
j
)
*
(
pow
(
ratio
,
12.0
)
-
pow
(
ratio
,
6.0
));
}
else
offset
(
i
,
j
)
=
0.0
;
lj1
(
j
,
i
)
=
lj1
(
i
,
j
);
lj2
(
j
,
i
)
=
lj2
(
i
,
j
);
lj3
(
j
,
i
)
=
lj3
(
i
,
j
);
lj4
(
j
,
i
)
=
lj4
(
i
,
j
);
offset
(
j
,
i
)
=
offset
(
i
,
j
);
// check interior rRESPA cutoff
if
(
cut_respa
&&
cut
(
i
,
j
)
<
cut_respa
[
3
])
error
->
all
(
FLERR
,
"Pair cutoff < Respa interior cutoff"
);
// compute I,J contribution to long-range tail correction
// count total # of atoms of type I and J via Allreduce
if
(
tail_flag
)
{
int
*
type
=
atom
->
type
;
int
nlocal
=
atom
->
nlocal
;
double
count
[
2
],
all
[
2
];
count
[
0
]
=
count
[
1
]
=
0.0
;
for
(
int
k
=
0
;
k
<
nlocal
;
k
++
)
{
if
(
type
[
k
]
==
i
)
count
[
0
]
+=
1.0
;
if
(
type
[
k
]
==
j
)
count
[
1
]
+=
1.0
;
}
MPI_Allreduce
(
count
,
all
,
2
,
MPI_DOUBLE
,
MPI_SUM
,
world
);
double
sig2
=
sigma
(
i
,
j
)
*
sigma
(
i
,
j
);
double
sig6
=
sig2
*
sig2
*
sig2
;
double
rc3
=
cut
(
i
,
j
)
*
cut
(
i
,
j
)
*
cut
(
i
,
j
);
double
rc6
=
rc3
*
rc3
;
double
rc9
=
rc3
*
rc6
;
etail_ij
=
8.0
*
MY_PI
*
all
[
0
]
*
all
[
1
]
*
epsilon
(
i
,
j
)
*
sig6
*
(
sig6
-
3.0
*
rc6
)
/
(
9.0
*
rc9
);
ptail_ij
=
16.0
*
MY_PI
*
all
[
0
]
*
all
[
1
]
*
epsilon
(
i
,
j
)
*
sig6
*
(
2.0
*
sig6
-
3.0
*
rc6
)
/
(
9.0
*
rc9
);
}
return
cut
(
i
,
j
);
}
/* ----------------------------------------------------------------------
proc 0 writes to restart file
------------------------------------------------------------------------- */
void
PairLJCutKokkosLight
::
write_restart
(
FILE
*
fp
)
{
write_restart_settings
(
fp
);
int
i
,
j
;
for
(
i
=
1
;
i
<=
atom
->
ntypes
;
i
++
)
for
(
j
=
i
;
j
<=
atom
->
ntypes
;
j
++
)
{
fwrite
(
&
setflag
[
i
][
j
],
sizeof
(
int
),
1
,
fp
);
if
(
setflag
[
i
][
j
])
{
fwrite
(
&
epsilon
(
i
,
j
),
sizeof
(
double
),
1
,
fp
);
fwrite
(
&
sigma
(
i
,
j
),
sizeof
(
double
),
1
,
fp
);
fwrite
(
&
cut
(
i
,
j
),
sizeof
(
double
),
1
,
fp
);
}
}
}
/* ----------------------------------------------------------------------
proc 0 reads from restart file, bcasts
------------------------------------------------------------------------- */
void
PairLJCutKokkosLight
::
read_restart
(
FILE
*
fp
)
{
read_restart_settings
(
fp
);
allocate
();
int
i
,
j
;
int
me
=
comm
->
me
;
for
(
i
=
1
;
i
<=
atom
->
ntypes
;
i
++
)
for
(
j
=
i
;
j
<=
atom
->
ntypes
;
j
++
)
{
if
(
me
==
0
)
fread
(
&
setflag
[
i
][
j
],
sizeof
(
int
),
1
,
fp
);
MPI_Bcast
(
&
setflag
[
i
][
j
],
1
,
MPI_INT
,
0
,
world
);
if
(
setflag
[
i
][
j
])
{
if
(
me
==
0
)
{
fread
(
&
epsilon
(
i
,
j
),
sizeof
(
double
),
1
,
fp
);
fread
(
&
sigma
(
i
,
j
),
sizeof
(
double
),
1
,
fp
);
fread
(
&
cut
(
i
,
j
),
sizeof
(
double
),
1
,
fp
);
}
MPI_Bcast
(
&
epsilon
(
i
,
j
),
1
,
MPI_DOUBLE
,
0
,
world
);
MPI_Bcast
(
&
sigma
(
i
,
j
),
1
,
MPI_DOUBLE
,
0
,
world
);
MPI_Bcast
(
&
cut
(
i
,
j
),
1
,
MPI_DOUBLE
,
0
,
world
);
}
}
}
/* ----------------------------------------------------------------------
proc 0 writes to restart file
------------------------------------------------------------------------- */
void
PairLJCutKokkosLight
::
write_restart_settings
(
FILE
*
fp
)
{
fwrite
(
&
cut_global
,
sizeof
(
double
),
1
,
fp
);
fwrite
(
&
offset_flag
,
sizeof
(
int
),
1
,
fp
);
fwrite
(
&
mix_flag
,
sizeof
(
int
),
1
,
fp
);
fwrite
(
&
tail_flag
,
sizeof
(
int
),
1
,
fp
);
}
/* ----------------------------------------------------------------------
proc 0 reads from restart file, bcasts
------------------------------------------------------------------------- */
void
PairLJCutKokkosLight
::
read_restart_settings
(
FILE
*
fp
)
{
int
me
=
comm
->
me
;
if
(
me
==
0
)
{
fread
(
&
cut_global
,
sizeof
(
double
),
1
,
fp
);
fread
(
&
offset_flag
,
sizeof
(
int
),
1
,
fp
);
fread
(
&
mix_flag
,
sizeof
(
int
),
1
,
fp
);
fread
(
&
tail_flag
,
sizeof
(
int
),
1
,
fp
);
}
MPI_Bcast
(
&
cut_global
,
1
,
MPI_DOUBLE
,
0
,
world
);
MPI_Bcast
(
&
offset_flag
,
1
,
MPI_INT
,
0
,
world
);
MPI_Bcast
(
&
mix_flag
,
1
,
MPI_INT
,
0
,
world
);
MPI_Bcast
(
&
tail_flag
,
1
,
MPI_INT
,
0
,
world
);
}
/* ----------------------------------------------------------------------
proc 0 writes to data file
------------------------------------------------------------------------- */
void
PairLJCutKokkosLight
::
write_data
(
FILE
*
fp
)
{
for
(
int
i
=
1
;
i
<=
atom
->
ntypes
;
i
++
)
fprintf
(
fp
,
"%d %g %g
\n
"
,
i
,
epsilon
(
i
,
i
),
sigma
(
i
,
i
));
}
/* ----------------------------------------------------------------------
proc 0 writes all pairs to data file
------------------------------------------------------------------------- */
void
PairLJCutKokkosLight
::
write_data_all
(
FILE
*
fp
)
{
for
(
int
i
=
1
;
i
<=
atom
->
ntypes
;
i
++
)
for
(
int
j
=
i
;
j
<=
atom
->
ntypes
;
j
++
)
fprintf
(
fp
,
"%d %d %g %g %g
\n
"
,
i
,
j
,
epsilon
(
i
,
j
),
sigma
(
i
,
j
),
cut
(
i
,
j
));
}
/* ---------------------------------------------------------------------- */
double
PairLJCutKokkosLight
::
single
(
int
i
,
int
j
,
int
itype
,
int
jtype
,
double
rsq
,
double
factor_coul
,
double
factor_lj
,
double
&
fforce
)
{
double
r2inv
,
r6inv
,
forcelj
,
philj
;
r2inv
=
1.0
/
rsq
;
r6inv
=
r2inv
*
r2inv
*
r2inv
;
forcelj
=
r6inv
*
(
lj1
(
itype
,
jtype
)
*
r6inv
-
lj2
(
itype
,
jtype
));
fforce
=
factor_lj
*
forcelj
*
r2inv
;
philj
=
r6inv
*
(
lj3
(
itype
,
jtype
)
*
r6inv
-
lj4
(
itype
,
jtype
))
-
offset
(
itype
,
jtype
);
return
factor_lj
*
philj
;
}
/* ---------------------------------------------------------------------- */
void
*
PairLJCutKokkosLight
::
extract
(
const
char
*
str
,
int
&
dim
)
{
dim
=
2
;
if
(
strcmp
(
str
,
"epsilon"
)
==
0
)
return
(
void
*
)
epsilon
.
ptr_on_device
();
if
(
strcmp
(
str
,
"sigma"
)
==
0
)
return
(
void
*
)
sigma
.
ptr_on_device
();
return
NULL
;
}
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