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fix_npt_kokkos.cpp
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Mon, Oct 7, 07:47
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rLAMMPS lammps
fix_npt_kokkos.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 <string.h>
#include "fix_npt_kokkos.h"
#include "modify.h"
#include "error.h"
using
namespace
LAMMPS_NS
;
using
namespace
FixConst
;
/* ---------------------------------------------------------------------- */
template
<
class
DeviceType
>
FixNPTKokkos
<
DeviceType
>::
FixNPTKokkos
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
FixNHKokkos
<
DeviceType
>
(
lmp
,
narg
,
arg
)
{
if
(
!
this
->
tstat_flag
)
this
->
error
->
all
(
FLERR
,
"Temperature control must be used with fix npt"
);
if
(
!
this
->
pstat_flag
)
this
->
error
->
all
(
FLERR
,
"Pressure control must be used with fix npt"
);
// create a new compute temp style
// id = fix-ID + temp
// compute group = all since pressure is always global (group all)
// and thus its KE/temperature contribution should use group all
int
n
=
strlen
(
this
->
id
)
+
6
;
this
->
id_temp
=
new
char
[
n
];
strcpy
(
this
->
id_temp
,
this
->
id
);
strcat
(
this
->
id_temp
,
"_temp"
);
char
**
newarg
=
new
char
*
[
3
];
newarg
[
0
]
=
this
->
id_temp
;
newarg
[
1
]
=
(
char
*
)
"all"
;
newarg
[
2
]
=
(
char
*
)
"temp/kk"
;
this
->
modify
->
add_compute
(
3
,
newarg
);
delete
[]
newarg
;
this
->
tflag
=
1
;
// create a new compute pressure style
// id = fix-ID + press, compute group = all
// pass id_temp as 4th arg to pressure constructor
n
=
strlen
(
this
->
id
)
+
7
;
this
->
id_press
=
new
char
[
n
];
strcpy
(
this
->
id_press
,
this
->
id
);
strcat
(
this
->
id_press
,
"_press"
);
newarg
=
new
char
*
[
4
];
newarg
[
0
]
=
this
->
id_press
;
newarg
[
1
]
=
(
char
*
)
"all"
;
newarg
[
2
]
=
(
char
*
)
"pressure"
;
newarg
[
3
]
=
this
->
id_temp
;
this
->
modify
->
add_compute
(
4
,
newarg
);
delete
[]
newarg
;
this
->
pflag
=
1
;
}
namespace
LAMMPS_NS
{
template
class
FixNPTKokkos
<
LMPDeviceType
>
;
#ifdef KOKKOS_HAVE_CUDA
template
class
FixNPTKokkos
<
LMPHostType
>
;
#endif
}
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