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pair_lj_cut_hars_at.cpp
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rLAMMPS lammps
pair_lj_cut_hars_at.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_hars_at.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 "domain.h"
#include "fix.h"
#include "fix_lambdah_calc.h"
#include "modify.h"
using
namespace
LAMMPS_NS
;
using
namespace
MathConst
;
#define BIG MAXTAGINT
/* ---------------------------------------------------------------------- */
PairLJCutHARSAT
::
PairLJCutHARSAT
(
LAMMPS
*
lmp
)
:
Pair
(
lmp
)
{
respa_enable
=
1
;
writedata
=
1
;
AT_massproc_H
=
NULL
;
AT_masstotal_H
=
NULL
;
AT_molmap_H
=
NULL
;
AT_mol_f_H
=
NULL
;
AT_mol_f_all_H
=
NULL
;
Comp_Energy_Num_H
=
NULL
;
Comp_Energy_Num_all_H
=
NULL
;
Int_Mean_Energy_H
=
NULL
;
Mean_Energy_H
=
NULL
;
Comp_Energy_H
=
NULL
;
Comp_Energy_all_H
=
NULL
;
Mean_Comp_Energy_H
=
NULL
;
AT_molmap_H
=
NULL
;
nmolecules
=
molecules_in_group
(
idlo
,
idhi
);
H_AdResS_allocated
=
0
;
AT_Pressure_Compensation_Run
=
0
;
Comp_Counter_H
=
0
;
memory
->
create
(
AT_massproc_H
,
nmolecules
,
"pair:AT_massproc_H"
);
memory
->
create
(
AT_masstotal_H
,
nmolecules
,
"pair:AT_masstotal_H"
);
memory
->
create
(
AT_mol_f_H
,
nmolecules
,
3
,
"pair:AT_mol_f_H"
);
memory
->
create
(
AT_mol_f_all_H
,
nmolecules
,
3
,
"pair:AT_mol_f_all_H"
);
// compute masstotal for each molecule
MPI_Comm_rank
(
world
,
&
me
);
int
*
mask
=
atom
->
mask
;
tagint
*
molecule
=
atom
->
molecule
;
int
*
type
=
atom
->
type
;
double
*
mass
=
atom
->
mass
;
double
*
rmass
=
atom
->
rmass
;
int
nlocal
=
atom
->
nlocal
;
tagint
imol
;
double
massone
;
for
(
int
i
=
0
;
i
<
nmolecules
;
i
++
)
AT_massproc_H
[
i
]
=
0.0
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
// if (mask[i] & groupbit) {
if
(
mask
[
i
])
{
if
(
rmass
)
massone
=
rmass
[
i
];
else
massone
=
mass
[
type
[
i
]];
imol
=
molecule
[
i
];
if
(
AT_molmap_H
)
imol
=
AT_molmap_H
[
imol
-
idlo
];
else
imol
--
;
AT_massproc_H
[
imol
]
+=
massone
;
}
}
MPI_Allreduce
(
AT_massproc_H
,
AT_masstotal_H
,
nmolecules
,
MPI_DOUBLE
,
MPI_SUM
,
world
);
}
/* ---------------------------------------------------------------------- */
PairLJCutHARSAT
::~
PairLJCutHARSAT
()
{
if
(
allocated
)
{
memory
->
destroy
(
setflag
);
memory
->
destroy
(
cutsq
);
memory
->
destroy
(
cut
);
memory
->
destroy
(
epsilon
);
memory
->
destroy
(
sigma
);
memory
->
destroy
(
lj1
);
memory
->
destroy
(
lj2
);
memory
->
destroy
(
lj3
);
memory
->
destroy
(
lj4
);
memory
->
destroy
(
offset
);
memory
->
destroy
(
AT_massproc_H
);
memory
->
destroy
(
AT_masstotal_H
);
memory
->
destroy
(
AT_molmap_H
);
memory
->
destroy
(
AT_mol_f_H
);
memory
->
destroy
(
AT_mol_f_all_H
);
memory
->
destroy
(
Comp_Energy_Num_H
);
memory
->
destroy
(
Comp_Energy_Num_all_H
);
memory
->
destroy
(
Int_Mean_Energy_H
);
memory
->
destroy
(
Mean_Energy_H
);
memory
->
destroy
(
Comp_Energy_H
);
memory
->
destroy
(
Comp_Energy_all_H
);
memory
->
destroy
(
Mean_Comp_Energy_H
);
}
}
/* ---------------------------------------------------------------------- */
void
PairLJCutHARSAT
::
compute
(
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
,
Vij
;
int
*
ilist
,
*
jlist
,
*
numneigh
,
**
firstneigh
;
int
imoltypeH
,
jmoltypeH
;
evdwl
=
0.0
;
if
(
eflag
||
vflag
)
ev_setup
(
eflag
,
vflag
);
else
evflag
=
vflag_fdotr
=
0
;
double
**
x
=
atom
->
x
;
double
**
f
=
atom
->
f
;
double
*
lambdaH
=
atom
->
lambdaH
;
double
**
gradlambdaH
=
atom
->
gradlambdaH
;
int
*
type
=
atom
->
type
;
int
nlocal
=
atom
->
nlocal
;
double
*
special_lj
=
force
->
special_lj
;
int
newton_pair
=
force
->
newton_pair
;
int
imol
,
jmol
;
tagint
*
molecule
=
atom
->
molecule
;
double
*
mass
=
atom
->
mass
;
int
*
replambdaH
=
atom
->
replambdaH
;
int
*
moltypeH
=
atom
->
moltypeH
;
int
ibin
,
jbin
;
inum
=
list
->
inum
;
ilist
=
list
->
ilist
;
numneigh
=
list
->
numneigh
;
firstneigh
=
list
->
firstneigh
;
//if(update->ntimestep<3)return;
double
iLambda
,
jLambda
,
ijLambda
;
int
This_Step
=
update
->
ntimestep
;
if
(
This_Step
>=
AT_Update_Time_Begin
&&
This_Step
<
AT_Update_Time_End
&&
AT_Pressure_Comp_Flag
!=
0
)
AT_Pressure_Compensation_Run
=
1
;
for
(
int
i
=
0
;
i
<
nmolecules
;
i
++
)
{
AT_mol_f_H
[
i
][
0
]
=
AT_mol_f_H
[
i
][
1
]
=
AT_mol_f_H
[
i
][
2
]
=
0
;
AT_mol_f_all_H
[
i
][
0
]
=
AT_mol_f_all_H
[
i
][
1
]
=
AT_mol_f_all_H
[
i
][
2
]
=
0
;
}
for
(
ii
=
0
;
ii
<
inum
;
ii
++
)
{
i
=
ilist
[
ii
];
xtmp
=
x
[
i
][
0
];
ytmp
=
x
[
i
][
1
];
ztmp
=
x
[
i
][
2
];
itype
=
type
[
i
];
imoltypeH
=
moltypeH
[
i
];
jlist
=
firstneigh
[
i
];
jnum
=
numneigh
[
i
];
iLambda
=
lambdaH
[
i
];
for
(
jj
=
0
;
jj
<
jnum
;
jj
++
)
{
j
=
jlist
[
jj
];
factor_lj
=
special_lj
[
sbmask
(
j
)];
j
&=
NEIGHMASK
;
jLambda
=
lambdaH
[
j
];
if
(
iLambda
==
0
&&
jLambda
==
0
&&
AllAtomistic
!=
1
)
continue
;
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
];
jmoltypeH
=
moltypeH
[
j
];
imol
=
molecule
[
i
];
jmol
=
molecule
[
j
];
if
(
AT_molmap_H
)
{
imol
=
AT_molmap_H
[
imol
-
idlo
];
jmol
=
AT_molmap_H
[
jmol
-
idlo
];
}
else
{
imol
--
;
jmol
--
;
}
if
(
rsq
<
cutsq
[
itype
][
jtype
]
&&
lj1
[
itype
][
jtype
]
!=
0
&&
(
imol
!=
jmol
))
{
if
(((
iLambda
==
1
&&
jLambda
==
1
)
||
AllAtomistic
)){
r2inv
=
1.0
/
rsq
;
r6inv
=
r2inv
*
r2inv
*
r2inv
;
forcelj
=
r6inv
*
(
lj1
[
itype
][
jtype
]
*
r6inv
-
lj2
[
itype
][
jtype
]);
fpair
=
factor_lj
*
forcelj
*
r2inv
;
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
)
{
evdwl
=
r6inv
*
(
lj3
[
itype
][
jtype
]
*
r6inv
-
lj4
[
itype
][
jtype
])
-
offset
[
itype
][
jtype
];
evdwl
*=
factor_lj
;
}
if
(
evflag
)
ev_tally
(
i
,
j
,
nlocal
,
newton_pair
,
evdwl
,
0.0
,
fpair
,
delx
,
dely
,
delz
);
}
else
if
(
iLambda
!=
0
||
jLambda
!=
0
){
ijLambda
=
0.5
*
(
iLambda
+
jLambda
);
r2inv
=
1.0
/
rsq
;
r6inv
=
r2inv
*
r2inv
*
r2inv
;
forcelj
=
r6inv
*
(
lj1
[
itype
][
jtype
]
*
r6inv
-
lj2
[
itype
][
jtype
]);
fpair
=
factor_lj
*
(
forcelj
*
ijLambda
)
*
r2inv
;
Vij
=
0.5
*
(
r6inv
*
(
lj3
[
itype
][
jtype
]
*
r6inv
-
lj4
[
itype
][
jtype
])
-
offset
[
itype
][
jtype
]);
f
[
i
][
0
]
+=
delx
*
fpair
;
f
[
i
][
1
]
+=
dely
*
fpair
;
f
[
i
][
2
]
+=
delz
*
fpair
;
ibin
=
floor
(
iLambda
/
AT_lambda_Increment
);
if
(
ibin
==
AT_Bin_Num
)
ibin
=
AT_Bin_Num
-
1
;
if
(
AT_Pressure_Compensation_Run
!=
0
&&
iLambda
!=
0
&&
iLambda
!=
1
)
Comp_Energy_H
[
ibin
][
imoltypeH
-
1
]
+=
Vij
;
AT_mol_f_H
[
imol
][
0
]
+=
-
Vij
*
gradlambdaH
[
i
][
0
];
AT_mol_f_H
[
imol
][
1
]
+=
-
Vij
*
gradlambdaH
[
i
][
1
];
AT_mol_f_H
[
imol
][
2
]
+=
-
Vij
*
gradlambdaH
[
i
][
2
];
if
(
newton_pair
||
j
<
nlocal
)
{
f
[
j
][
0
]
-=
delx
*
fpair
;
f
[
j
][
1
]
-=
dely
*
fpair
;
f
[
j
][
2
]
-=
delz
*
fpair
;
jbin
=
floor
(
jLambda
/
AT_lambda_Increment
);
if
(
jbin
==
AT_Bin_Num
)
jbin
=
AT_Bin_Num
-
1
;
if
(
AT_Pressure_Compensation_Run
!=
0
&&
jLambda
!=
0
&&
jLambda
!=
1
)
Comp_Energy_H
[
jbin
][
jmoltypeH
-
1
]
+=
Vij
;
AT_mol_f_H
[
jmol
][
0
]
+=
-
Vij
*
gradlambdaH
[
j
][
0
];
AT_mol_f_H
[
jmol
][
1
]
+=
-
Vij
*
gradlambdaH
[
j
][
1
];
AT_mol_f_H
[
jmol
][
2
]
+=
-
Vij
*
gradlambdaH
[
j
][
2
];
}
if
(
eflag
)
{
evdwl
=
ijLambda
*
Vij
*
2.0
;
evdwl
*=
factor_lj
;
}
if
(
evflag
)
ev_tally
(
i
,
j
,
nlocal
,
newton_pair
,
evdwl
,
0.0
,
fpair
,
delx
,
dely
,
delz
);
}
}
}
}
MPI_Allreduce
(
&
AT_mol_f_H
[
0
][
0
],
&
AT_mol_f_all_H
[
0
][
0
],
3
*
nmolecules
,
MPI_DOUBLE
,
MPI_SUM
,
world
);
if
(
AT_Pressure_Compensation_Run
!=
0
&&
AT_Pressure_Comp_Flag
!=
0
){
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
){
iLambda
=
lambdaH
[
i
];
if
(
replambdaH
[
i
]
!=
0
&&
iLambda
!=
0
&&
iLambda
!=
1
){
ibin
=
floor
(
iLambda
/
AT_lambda_Increment
);
if
(
ibin
==
AT_Bin_Num
)
ibin
=
AT_Bin_Num
-
1
;
imoltypeH
=
moltypeH
[
i
]
-
1
;
Comp_Energy_Num_H
[
ibin
][
imoltypeH
]
++
;
}
}
if
(
This_Step
%
AT_Update_Frequency
==
0
&&
This_Step
>
AT_Update_Time_Begin
)
AT_Update_Compensation_Energy
();
}
if
(
This_Step
==
AT_Update_Time_End
&&
AT_Pressure_Compensation_Run
!=
0
)
AT_Print_Compensation_Energy
();
double
mol_mass
,
mass_frac
;
if
(
AllAtomistic
!=
1
){
if
(
AT_Pressure_Comp_Flag
!=
0
){
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
){
iLambda
=
lambdaH
[
i
];
if
(
iLambda
!=
0
&&
iLambda
!=
1
){
imol
=
molecule
[
i
];
if
(
AT_molmap_H
)
imol
=
AT_molmap_H
[
imol
-
idlo
];
else
imol
--
;
mol_mass
=
AT_masstotal_H
[
imol
];
mass_frac
=
mass
[
type
[
i
]]
/
mol_mass
;
ibin
=
floor
(
iLambda
/
AT_lambda_Increment
);
imoltypeH
=
moltypeH
[
i
]
-
1
;
f
[
i
][
0
]
+=
mass_frac
*
(
AT_mol_f_all_H
[
imol
][
0
]
+
gradlambdaH
[
i
][
0
]
*
Mean_Comp_Energy_H
[
ibin
][
imoltypeH
]);
f
[
i
][
1
]
+=
mass_frac
*
(
AT_mol_f_all_H
[
imol
][
1
]
+
gradlambdaH
[
i
][
1
]
*
Mean_Comp_Energy_H
[
ibin
][
imoltypeH
]);
f
[
i
][
2
]
+=
mass_frac
*
(
AT_mol_f_all_H
[
imol
][
2
]
+
gradlambdaH
[
i
][
2
]
*
Mean_Comp_Energy_H
[
ibin
][
imoltypeH
]);
if
(
evflag
)
ev_tally
(
i
,
i
,
nlocal
,
newton_pair
,
-
0.5
*
Int_Mean_Energy_H
[
ibin
][
imoltypeH
],
0.0
,
0.0
,
0.0
,
0.0
,
0.0
);
}
}
}
else
{
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
){
iLambda
=
lambdaH
[
i
];
if
(
iLambda
!=
0
&&
iLambda
!=
1
){
imol
=
molecule
[
i
];
if
(
AT_molmap_H
)
imol
=
AT_molmap_H
[
imol
-
idlo
];
else
imol
--
;
mol_mass
=
AT_masstotal_H
[
imol
];
mass_frac
=
mass
[
type
[
i
]]
/
mol_mass
;
ibin
=
floor
(
iLambda
/
AT_lambda_Increment
);
f
[
i
][
0
]
+=
mass_frac
*
(
AT_mol_f_all_H
[
imol
][
0
]);
f
[
i
][
1
]
+=
mass_frac
*
(
AT_mol_f_all_H
[
imol
][
1
]);
f
[
i
][
2
]
+=
mass_frac
*
(
AT_mol_f_all_H
[
imol
][
2
]);
}
}
}
}
if
(
This_Step
==
AT_Update_Time_End
)
AT_Pressure_Compensation_Run
=
0
;
if
(
vflag_fdotr
)
virial_fdotr_compute
();
}
/* ---------------------------------------------------------------------- */
void
PairLJCutHARSAT
::
compute_inner
()
{
error
->
all
(
FLERR
,
"Rrespa has not been included!"
);
}
/* ---------------------------------------------------------------------- */
void
PairLJCutHARSAT
::
compute_middle
()
{
error
->
all
(
FLERR
,
"Rrespa has not been included!"
);
}
/* ---------------------------------------------------------------------- */
void
PairLJCutHARSAT
::
compute_outer
(
int
eflag
,
int
vflag
)
{
error
->
all
(
FLERR
,
"Rrespa has not been included!"
);
}
/* ----------------------------------------------------------------------
allocate all arrays
------------------------------------------------------------------------- */
void
PairLJCutHARSAT
::
allocate
()
{
allocated
=
1
;
int
n
=
atom
->
ntypes
;
memory
->
create
(
setflag
,
n
+
1
,
n
+
1
,
"pairLJHAT: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
,
"pairLJHAT:cutsq"
);
memory
->
create
(
cut
,
n
+
1
,
n
+
1
,
"pairLJHAT:cut"
);
memory
->
create
(
epsilon
,
n
+
1
,
n
+
1
,
"pairLJHAT:epsilon"
);
memory
->
create
(
sigma
,
n
+
1
,
n
+
1
,
"pairLJHAT:sigma"
);
memory
->
create
(
lj1
,
n
+
1
,
n
+
1
,
"pairLJHAT:lj1"
);
memory
->
create
(
lj2
,
n
+
1
,
n
+
1
,
"pairLJHAT:lj2"
);
memory
->
create
(
lj3
,
n
+
1
,
n
+
1
,
"pairLJHAT:lj3"
);
memory
->
create
(
lj4
,
n
+
1
,
n
+
1
,
"pairLJHAT:lj4"
);
memory
->
create
(
offset
,
n
+
1
,
n
+
1
,
"pairLJHAT:offset"
);
}
/* ----------------------------------------------------------------------
global settings
------------------------------------------------------------------------- */
void
PairLJCutHARSAT
::
settings
(
int
narg
,
char
**
arg
)
{
if
(
narg
!=
3
)
error
->
all
(
FLERR
,
"Illegal pair_style command"
);
cut_global
=
force
->
numeric
(
FLERR
,
arg
[
0
]);
// reset cutoffs that have been explicitly set
AllAtomistic
=
force
->
numeric
(
FLERR
,
arg
[
1
]);
Load_File_Flag
=
force
->
numeric
(
FLERR
,
arg
[
2
]);
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
PairLJCutHARSAT
::
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
;
setflag
[
i
][
j
]
=
1
;
count
++
;
}
}
if
(
count
==
0
)
error
->
all
(
FLERR
,
"Incorrect args for pair coefficients"
);
}
/* ----------------------------------------------------------------------
init specific to this pair style
------------------------------------------------------------------------- */
void
PairLJCutHARSAT
::
init_style
()
{
// request regular or rRESPA neighbor lists
if
(
me
==
0
){
if
(
screen
)
fprintf
(
screen
,
"AT_H_AdResS_allocated flag = %d
\n
"
,
H_AdResS_allocated
);
if
(
logfile
)
fprintf
(
logfile
,
"AT_H_AdResS_allocated flag = %d
\n
"
,
H_AdResS_allocated
);
}
if
(
!
H_AdResS_allocated
)
H_AdResS_Allocation
();
int
This_Step
=
update
->
ntimestep
;
if
((
This_Step
>
AT_Update_Time_Begin
||
Load_File_Flag
)
&&
AT_Pressure_Comp_Flag
!=
0
)
Load_Compensation_Pressure
();
if
(
This_Step
<
AT_Update_Time_End
&&
This_Step
>=
AT_Update_Time_Begin
)
Comp_Counter_H
=
floor
((
This_Step
-
AT_Update_Time_Begin
)
/
AT_Update_Frequency
);
if
(
me
==
0
&&
This_Step
<
AT_Update_Time_End
&&
This_Step
>
AT_Update_Time_Begin
){
if
(
screen
)
fprintf
(
screen
,
"AT_Pressure componsation forces are again being updated after previous %d times
\n
"
,
Comp_Counter_H
);
if
(
logfile
)
fprintf
(
logfile
,
"AT_Pressure componsation forces are again being updated after previous %d times
\n
"
,
Comp_Counter_H
);
}
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 callback to inform pair style of neighbor list to use
regular or rRESPA
------------------------------------------------------------------------- */
void
PairLJCutHARSAT
::
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
PairLJCutHARSAT
::
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
PairLJCutHARSAT
::
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
PairLJCutHARSAT
::
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
PairLJCutHARSAT
::
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
PairLJCutHARSAT
::
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
PairLJCutHARSAT
::
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
PairLJCutHARSAT
::
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
PairLJCutHARSAT
::
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
*
PairLJCutHARSAT
::
extract
(
const
char
*
str
,
int
&
dim
)
{
dim
=
2
;
if
(
strcmp
(
str
,
"epsilon"
)
==
0
)
return
(
void
*
)
epsilon
;
if
(
strcmp
(
str
,
"sigma"
)
==
0
)
return
(
void
*
)
sigma
;
return
NULL
;
}
int
PairLJCutHARSAT
::
molecules_in_group
(
tagint
&
idlo
,
tagint
&
idhi
)
{
int
i
;
memory
->
destroy
(
AT_molmap_H
);
AT_molmap_H
=
NULL
;
// find lo/hi molecule ID for any atom in group
// warn if atom in group has ID = 0
tagint
*
molecule
=
atom
->
molecule
;
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
tagint
lo
=
BIG
;
tagint
hi
=
-
BIG
;
int
flag
=
0
;
for
(
i
=
0
;
i
<
nlocal
;
i
++
)
{
// if (mask[i] & groupbit) {
if
(
mask
[
i
])
{
if
(
molecule
[
i
]
==
0
)
flag
=
1
;
lo
=
MIN
(
lo
,
molecule
[
i
]);
hi
=
MAX
(
hi
,
molecule
[
i
]);
}
}
int
flagall
;
MPI_Allreduce
(
&
flag
,
&
flagall
,
1
,
MPI_INT
,
MPI_SUM
,
world
);
if
(
flagall
&&
comm
->
me
==
0
)
error
->
warning
(
FLERR
,
"Atom with molecule ID = 0 included in "
"compute molecule group"
);
MPI_Allreduce
(
&
lo
,
&
idlo
,
1
,
MPI_LMP_TAGINT
,
MPI_MIN
,
world
);
MPI_Allreduce
(
&
hi
,
&
idhi
,
1
,
MPI_LMP_TAGINT
,
MPI_MAX
,
world
);
if
(
idlo
==
BIG
)
return
0
;
// molmap = vector of length nlen
// set to 1 for IDs that appear in group across all procs, else 0
tagint
nlen_tag
=
idhi
-
idlo
+
1
;
if
(
nlen_tag
>
MAXSMALLINT
)
error
->
all
(
FLERR
,
"Too many molecules for compute"
);
int
nlen
=
(
int
)
nlen_tag
;
memory
->
create
(
AT_molmap_H
,
nlen
,
"pair:molmap_H"
);
for
(
i
=
0
;
i
<
nlen
;
i
++
)
AT_molmap_H
[
i
]
=
0
;
for
(
i
=
0
;
i
<
nlocal
;
i
++
)
// if (mask[i] & groupbit)
if
(
mask
[
i
])
AT_molmap_H
[
molecule
[
i
]
-
idlo
]
=
1
;
int
*
AT_molmapall
;
memory
->
create
(
AT_molmapall
,
nlen
,
"pair:AT_molmapall"
);
MPI_Allreduce
(
AT_molmap_H
,
AT_molmapall
,
nlen
,
MPI_INT
,
MPI_MAX
,
world
);
// nmolecules = # of non-zero IDs in molmap
// molmap[i] = index of molecule, skipping molecules not in group with -1
int
nmolecules
=
0
;
for
(
i
=
0
;
i
<
nlen
;
i
++
)
if
(
AT_molmapall
[
i
])
AT_molmap_H
[
i
]
=
nmolecules
++
;
else
AT_molmap_H
[
i
]
=
-
1
;
memory
->
destroy
(
AT_molmapall
);
// warn if any molecule has some atoms in group and some not in group
flag
=
0
;
for
(
i
=
0
;
i
<
nlocal
;
i
++
)
{
// if (mask[i] & groupbit) continue;
if
(
mask
[
i
])
continue
;
if
(
molecule
[
i
]
<
idlo
||
molecule
[
i
]
>
idhi
)
continue
;
if
(
AT_molmap_H
[
molecule
[
i
]
-
idlo
]
>=
0
)
flag
=
1
;
}
MPI_Allreduce
(
&
flag
,
&
flagall
,
1
,
MPI_INT
,
MPI_SUM
,
world
);
if
(
flagall
&&
comm
->
me
==
0
)
error
->
warning
(
FLERR
,
"One or more compute molecules has atoms not in group"
);
// if molmap simply stores 1 to Nmolecules, then free it
if
(
idlo
==
1
&&
idhi
==
nmolecules
&&
nlen
==
nmolecules
)
{
memory
->
destroy
(
AT_molmap_H
);
AT_molmap_H
=
NULL
;
}
return
nmolecules
;
}
void
PairLJCutHARSAT
::
AT_Print_Compensation_Energy
(){
FILE
*
fp1
;
fp1
=
fopen
(
"Mean_Comp_Energy_AT.txt"
,
"w"
);
if
(
fp1
==
NULL
)
{
char
str
[
128
];
sprintf
(
str
,
"Cannot open Mean_Comp_Energy_AT.txt file %s"
,
"Mean_Comp_Energy_AT.txt"
);
error
->
one
(
FLERR
,
str
);
}
for
(
int
i
=
0
;
i
<
AT_Bin_Num
;
i
++
){
fprintf
(
fp1
,
"%d"
,
i
+
1
);
for
(
int
j
=
0
;
j
<
atom
->
nmoltypesH
;
j
++
){
fprintf
(
fp1
,
"
\t
%.10f"
,
Mean_Comp_Energy_H
[
i
][
j
]);
}
fprintf
(
fp1
,
"
\n
"
);
}
fclose
(
fp1
);
}
void
PairLJCutHARSAT
::
AT_Update_Compensation_Energy
(){
MPI_Allreduce
(
&
Comp_Energy_H
[
0
][
0
],
&
Comp_Energy_all_H
[
0
][
0
],
AT_Bin_Num
*
atom
->
nmoltypesH
,
MPI_DOUBLE
,
MPI_SUM
,
world
);
MPI_Allreduce
(
&
Comp_Energy_Num_H
[
0
][
0
],
&
Comp_Energy_Num_all_H
[
0
][
0
],
AT_Bin_Num
*
atom
->
nmoltypesH
,
MPI_INT
,
MPI_SUM
,
world
);
for
(
int
j
=
0
;
j
<
atom
->
nmoltypesH
;
j
++
){
for
(
int
i
=
0
;
i
<
AT_Bin_Num
;
i
++
){
Mean_Energy_H
[
i
][
j
]
=
Comp_Energy_all_H
[
i
][
j
]
/
Comp_Energy_Num_all_H
[
i
][
j
];
Mean_Comp_Energy_H
[
i
][
j
]
=
(
Comp_Counter_H
*
Mean_Comp_Energy_H
[
i
][
j
]
+
Mean_Energy_H
[
i
][
j
])
/
(
Comp_Counter_H
+
1
);
Int_Mean_Energy_H
[
i
][
j
]
=
0
;
}
}
Comp_Counter_H
++
;
for
(
int
j
=
0
;
j
<
atom
->
nmoltypesH
;
j
++
){
for
(
int
i
=
0
;
i
<
AT_Bin_Num
;
i
++
){
Comp_Energy_Num_H
[
i
][
j
]
=
0
;
Comp_Energy_Num_all_H
[
i
][
j
]
=
0
;
Comp_Energy_H
[
i
][
j
]
=
0
;
Comp_Energy_all_H
[
i
][
j
]
=
0
;
}
}
if
(
me
==
0
)
AT_Print_Compensation_Energy
();
}
void
PairLJCutHARSAT
::
Load_Compensation_Pressure
(){
if
(
me
==
0
){
FILE
*
fp1
;
char
str
[
128
];
fp1
=
fopen
(
"Mean_Comp_Energy_AT.txt"
,
"r"
);
if
(
fp1
==
NULL
)
{
sprintf
(
str
,
"Cannot open fix Mean_Comp_Energy_AT.txt file %s"
,
"Mean_Comp_Energy_AT.txt"
);
error
->
one
(
FLERR
,
str
);
}
int
i1
;
float
f1
;
while
(
!
feof
(
fp1
)){
fscanf
(
fp1
,
"%d"
,
&
i1
);
for
(
int
j
=
0
;
j
<
atom
->
nmoltypesH
;
j
++
){
fscanf
(
fp1
,
"
\t
%f"
,
&
f1
);
Mean_Comp_Energy_H
[
i1
-
1
][
j
]
=
f1
;
}
fscanf
(
fp1
,
"
\n
"
);
if
(
i1
>
AT_Bin_Num
){
sprintf
(
str
,
"At drift force compensation bin number mismatches %d != %d"
,
AT_Bin_Num
,
i1
);
error
->
one
(
FLERR
,
str
);
}
}
fclose
(
fp1
);
if
(
me
==
0
){
if
(
screen
)
fprintf
(
screen
,
"AT_Pressure componsation forces distributed successfully!
\n
"
);
if
(
logfile
)
fprintf
(
logfile
,
"AT_Pressure componsation forces distributed successfully!
\n
"
);
}
}
MPI_Bcast
(
Mean_Comp_Energy_H
,
AT_Bin_Num
,
MPI_DOUBLE
,
0
,
world
);
}
void
PairLJCutHARSAT
::
H_AdResS_Allocation
(){
for
(
int
i
=
0
;
i
<
modify
->
nfix
;
i
++
){
if
(
strcmp
(
modify
->
fix
[
i
]
->
style
,
"lambdah/calc"
)
==
0
){
lambda_H_fix
=
(
FixLambdaHCalc
*
)
modify
->
fix
[
i
];
AT_lambda_Increment
=
lambda_H_fix
->
Pressure_lambda_Increment
;
AT_Bin_Num
=
lambda_H_fix
->
Pressure_Bin_Num
;
AT_Update_Frequency
=
lambda_H_fix
->
Pressure_Update_Frequency
;
AT_Update_Time_Begin
=
lambda_H_fix
->
Pressure_Update_Time_Begin
;
AT_Update_Time_End
=
lambda_H_fix
->
Pressure_Update_Time_End
;
AT_Pressure_Comp_Flag
=
lambda_H_fix
->
Pressure_Comp_Flag
;
AT_center_box
=
lambda_H_fix
->
center_box
;
AT_Hybrid_Style
=
lambda_H_fix
->
Hybrid_Style
;
}
}
if
(
me
==
0
){
if
(
screen
){
fprintf
(
screen
,
"AT_lambda_Increment= %f
\n
"
,
AT_lambda_Increment
);
fprintf
(
screen
,
"AT_Bin_Num= %d
\n
"
,
AT_Bin_Num
);
fprintf
(
screen
,
"AT_Update_Frequency= %d
\n
"
,
AT_Update_Frequency
);
fprintf
(
screen
,
"AT_Update_Time_Begin= %d
\n
"
,
AT_Update_Time_Begin
);
fprintf
(
screen
,
"AT_Update_Time_End= %d
\n
"
,
AT_Update_Time_End
);
fprintf
(
screen
,
"AT_Pressure_Comp_Flag= %d
\n
"
,
AT_Pressure_Comp_Flag
);
}
if
(
logfile
){
fprintf
(
logfile
,
"AT_lambda_Increment= %f
\n
"
,
AT_lambda_Increment
);
fprintf
(
logfile
,
"AT_Bin_Num= %d
\n
"
,
AT_Bin_Num
);
fprintf
(
logfile
,
"AT_Update_Frequency= %d
\n
"
,
AT_Update_Frequency
);
fprintf
(
logfile
,
"AT_Update_Time_Begin= %d
\n
"
,
AT_Update_Time_Begin
);
fprintf
(
logfile
,
"AT_Update_Time_End= %d
\n
"
,
AT_Update_Time_End
);
fprintf
(
logfile
,
"AT_Pressure_Comp_Flag= %d
\n
"
,
AT_Pressure_Comp_Flag
);
}
}
memory
->
create
(
Comp_Energy_Num_H
,
AT_Bin_Num
,
atom
->
nmoltypesH
,
"pairLJHAT:Comp_Energy_Num_H"
);
memory
->
create
(
Comp_Energy_Num_all_H
,
AT_Bin_Num
,
atom
->
nmoltypesH
,
"pairLJHAT:Comp_Energy_Num_all_H"
);
memory
->
create
(
Int_Mean_Energy_H
,
AT_Bin_Num
,
atom
->
nmoltypesH
,
"pairLJHAT:Int_Mean_Energy_H"
);
memory
->
create
(
Comp_Energy_H
,
AT_Bin_Num
,
atom
->
nmoltypesH
,
"pairLJHAT:Comp_Energy_H"
);
memory
->
create
(
Comp_Energy_all_H
,
AT_Bin_Num
,
atom
->
nmoltypesH
,
"pairLJHAT:Comp_Energy_all_H"
);
memory
->
create
(
Mean_Comp_Energy_H
,
AT_Bin_Num
,
atom
->
nmoltypesH
,
"pairLJHAT:Mean_Comp_Energy_H"
);
memory
->
create
(
Mean_Energy_H
,
AT_Bin_Num
,
atom
->
nmoltypesH
,
"pairLJHAT:Mean_Energy_H"
);
for
(
int
j
=
0
;
j
<
atom
->
nmoltypesH
;
j
++
){
for
(
int
i
=
0
;
i
<
AT_Bin_Num
;
i
++
){
Int_Mean_Energy_H
[
i
][
j
]
=
0
;
Comp_Energy_H
[
i
][
j
]
=
0
;
Comp_Energy_all_H
[
i
][
j
]
=
0
;
Mean_Comp_Energy_H
[
i
][
j
]
=
0
;
Comp_Energy_Num_H
[
i
][
j
]
=
0
;
Comp_Energy_Num_all_H
[
i
][
j
]
=
0
;
}
}
H_AdResS_allocated
=
1
;
}
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