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integrate.cpp
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Created
Wed, Sep 4, 18:17
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5 KB
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text/x-c
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Fri, Sep 6, 18:17 (2 d)
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blob
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rLAMMPS lammps
integrate.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 <stdlib.h>
#include "integrate.h"
#include "update.h"
#include "force.h"
#include "pair.h"
#include "kspace.h"
#include "modify.h"
#include "compute.h"
using
namespace
LAMMPS_NS
;
/* ---------------------------------------------------------------------- */
Integrate
::
Integrate
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
Pointers
(
lmp
)
{
elist_global
=
elist_atom
=
NULL
;
vlist_global
=
vlist_atom
=
NULL
;
external_force_clear
=
0
;
}
/* ---------------------------------------------------------------------- */
Integrate
::~
Integrate
()
{
delete
[]
elist_global
;
delete
[]
elist_atom
;
delete
[]
vlist_global
;
delete
[]
vlist_atom
;
}
/* ---------------------------------------------------------------------- */
void
Integrate
::
init
()
{
update
->
atimestep
=
update
->
ntimestep
;
// allow pair and Kspace compute() to be turned off via modify flags
if
(
force
->
pair
&&
force
->
pair
->
compute_flag
)
pair_compute_flag
=
1
;
else
pair_compute_flag
=
0
;
if
(
force
->
kspace
&&
force
->
kspace
->
compute_flag
)
kspace_compute_flag
=
1
;
else
kspace_compute_flag
=
0
;
// should add checks:
// for any acceleration package that has its own integrate/minimize
// in case input script has reset the run or minimize style explicitly
// e.g. invalid to have kokkos pair style with non-kokkos verlet
// but OK to have kokkos verlet with non kokkos pair style (just warn)
// ditto for USER-CUDA package verlet with their pair, fix, etc
// making these checks would require all the pair, fix, etc styles have
// cuda, kokkos, intel flags
}
/* ----------------------------------------------------------------------
setup lists of computes for global and per-atom PE and pressure
------------------------------------------------------------------------- */
void
Integrate
::
ev_setup
()
{
delete
[]
elist_global
;
delete
[]
elist_atom
;
delete
[]
vlist_global
;
delete
[]
vlist_atom
;
elist_global
=
elist_atom
=
NULL
;
vlist_global
=
vlist_atom
=
NULL
;
nelist_global
=
nelist_atom
=
0
;
nvlist_global
=
nvlist_atom
=
0
;
for
(
int
i
=
0
;
i
<
modify
->
ncompute
;
i
++
)
{
if
(
modify
->
compute
[
i
]
->
peflag
)
nelist_global
++
;
if
(
modify
->
compute
[
i
]
->
peatomflag
)
nelist_atom
++
;
if
(
modify
->
compute
[
i
]
->
pressflag
)
nvlist_global
++
;
if
(
modify
->
compute
[
i
]
->
pressatomflag
)
nvlist_atom
++
;
}
if
(
nelist_global
)
elist_global
=
new
Compute
*
[
nelist_global
];
if
(
nelist_atom
)
elist_atom
=
new
Compute
*
[
nelist_atom
];
if
(
nvlist_global
)
vlist_global
=
new
Compute
*
[
nvlist_global
];
if
(
nvlist_atom
)
vlist_atom
=
new
Compute
*
[
nvlist_atom
];
nelist_global
=
nelist_atom
=
0
;
nvlist_global
=
nvlist_atom
=
0
;
for
(
int
i
=
0
;
i
<
modify
->
ncompute
;
i
++
)
{
if
(
modify
->
compute
[
i
]
->
peflag
)
elist_global
[
nelist_global
++
]
=
modify
->
compute
[
i
];
if
(
modify
->
compute
[
i
]
->
peatomflag
)
elist_atom
[
nelist_atom
++
]
=
modify
->
compute
[
i
];
if
(
modify
->
compute
[
i
]
->
pressflag
)
vlist_global
[
nvlist_global
++
]
=
modify
->
compute
[
i
];
if
(
modify
->
compute
[
i
]
->
pressatomflag
)
vlist_atom
[
nvlist_atom
++
]
=
modify
->
compute
[
i
];
}
}
/* ----------------------------------------------------------------------
set eflag,vflag for current iteration
invoke matchstep() on all timestep-dependent computes to clear their arrays
eflag/vflag based on computes that need info on this ntimestep
eflag = 0 = no energy computation
eflag = 1 = global energy only
eflag = 2 = per-atom energy only
eflag = 3 = both global and per-atom energy
vflag = 0 = no virial computation (pressure)
vflag = 1 = global virial with pair portion via sum of pairwise interactions
vflag = 2 = global virial with pair portion via F dot r including ghosts
vflag = 4 = per-atom virial only
vflag = 5 or 6 = both global and per-atom virial
------------------------------------------------------------------------- */
void
Integrate
::
ev_set
(
bigint
ntimestep
)
{
int
i
,
flag
;
flag
=
0
;
int
eflag_global
=
0
;
for
(
i
=
0
;
i
<
nelist_global
;
i
++
)
if
(
elist_global
[
i
]
->
matchstep
(
ntimestep
))
flag
=
1
;
if
(
flag
)
eflag_global
=
1
;
flag
=
0
;
int
eflag_atom
=
0
;
for
(
i
=
0
;
i
<
nelist_atom
;
i
++
)
if
(
elist_atom
[
i
]
->
matchstep
(
ntimestep
))
flag
=
1
;
if
(
flag
)
eflag_atom
=
2
;
if
(
eflag_global
)
update
->
eflag_global
=
ntimestep
;
if
(
eflag_atom
)
update
->
eflag_atom
=
ntimestep
;
eflag
=
eflag_global
+
eflag_atom
;
flag
=
0
;
int
vflag_global
=
0
;
for
(
i
=
0
;
i
<
nvlist_global
;
i
++
)
if
(
vlist_global
[
i
]
->
matchstep
(
ntimestep
))
flag
=
1
;
if
(
flag
)
vflag_global
=
virial_style
;
flag
=
0
;
int
vflag_atom
=
0
;
for
(
i
=
0
;
i
<
nvlist_atom
;
i
++
)
if
(
vlist_atom
[
i
]
->
matchstep
(
ntimestep
))
flag
=
1
;
if
(
flag
)
vflag_atom
=
4
;
if
(
vflag_global
)
update
->
vflag_global
=
ntimestep
;
if
(
vflag_atom
)
update
->
vflag_atom
=
ntimestep
;
vflag
=
vflag_global
+
vflag_atom
;
}
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