Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F86721049
fix_countdown.cpp
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Tue, Oct 8, 05:49
Size
4 KB
Mime Type
text/x-c
Expires
Thu, Oct 10, 05:49 (1 d, 22 h)
Engine
blob
Format
Raw Data
Handle
21474064
Attached To
rLAMMPS lammps
fix_countdown.cpp
View Options
/* ----------------------------------------------------------------------
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: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "fix_countdown.h"
#include "comm.h"
#include "error.h"
#include "force.h"
#include "memory.h"
#include "update.h"
#include <math.h>
using
namespace
LAMMPS_NS
;
using
namespace
FixConst
;
static
const
double
decay
=
0.999
;
static
const
int
maxtimes
=
1000
;
/* ---------------------------------------------------------------------- */
FixCountdown
::
FixCountdown
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
Fix
(
lmp
,
narg
,
arg
)
{
scalar_flag
=
1
;
extscalar
=
0
;
vector_flag
=
1
;
size_vector
=
4
;
_times
=
NULL
;
_last_wall
=
_complete
=
0.0
;
_outfreq
=
0
;
_ntimes
=
_idx
=
0
;
if
(
narg
==
5
)
{
nevery
=
force
->
inumeric
(
FLERR
,
arg
[
3
]);
_outfreq
=
force
->
inumeric
(
FLERR
,
arg
[
4
]);
}
else
error
->
all
(
FLERR
,
"Illegal fix countdown command"
);
if
(
nevery
<=
0
)
error
->
all
(
FLERR
,
"Fix countdown requires: Nevery > 0"
);
global_freq
=
nevery
;
}
/* ---------------------------------------------------------------------- */
FixCountdown
::~
FixCountdown
()
{
memory
->
destroy
(
_times
);
}
/* ---------------------------------------------------------------------- */
int
FixCountdown
::
setmask
()
{
int
mask
=
0
;
mask
|=
END_OF_STEP
;
return
mask
;
}
/* ---------------------------------------------------------------------- */
void
FixCountdown
::
setup
(
int
vflag
)
{
if
(
_times
==
NULL
)
{
memory
->
create
(
_times
,
maxtimes
,
"countdown:times"
);
}
_ntimes
=
_idx
=
0
;
_last_wall
=
MPI_Wtime
();
_complete
=
0.0
;
_eta
[
0
]
=
_eta
[
1
]
=
_eta
[
2
]
=
_eta
[
3
]
=
0.0
;
}
/* ---------------------------------------------------------------------- */
void
FixCountdown
::
end_of_step
()
{
const
double
wtime
=
MPI_Wtime
();
const
double
delta
=
wtime
-
_last_wall
;
const
double
tstep
=
static_cast
<
double
>
(
update
->
laststep
-
update
->
firststep
);
_last_wall
=
wtime
;
_times
[
_idx
++
]
=
delta
;
if
(
_ntimes
<
maxtimes
)
++
_ntimes
;
if
(
_idx
==
maxtimes
)
_idx
=
0
;
_complete
=
static_cast
<
double
>
(
update
->
ntimestep
-
update
->
firststep
)
/
tstep
;
double
tsum
=
0.0
;
double
wsum
=
0.0
;
double
w
=
1.0
;
int
i
,
j
;
// compute weighted average of time per timestep
for
(
i
=
_idx
;
i
<
_idx
+
_ntimes
;
++
i
)
{
j
=
(
i
<
_ntimes
)
?
i
:
i
-
_ntimes
;
tsum
+=
w
*
_times
[
j
];
wsum
+=
w
;
w
*=
decay
;
}
w
=
tsum
/
wsum
*
tstep
*
(
1.0
-
_complete
)
/
static_cast
<
double
>
(
nevery
);
int
day
=
floor
(
w
/
86400.0
);
_eta
[
0
]
=
static_cast
<
double
>
(
day
);
w
-=
_eta
[
0
]
*
86400.0
;
int
hrs
=
floor
(
w
/
3600.0
);
_eta
[
1
]
=
static_cast
<
double
>
(
hrs
);
w
-=
_eta
[
1
]
*
3600.0
;
int
min
=
floor
(
w
/
60.0
);
_eta
[
2
]
=
static_cast
<
double
>
(
min
);
w
-=
_eta
[
2
]
*
60.0
;
_eta
[
3
]
=
w
;
if
(
_outfreq
>
0
)
{
if
((
update
->
ntimestep
%
_outfreq
==
0
)
&&
(
comm
->
me
==
0
))
{
const
char
fmt
[]
=
" %6.2f%% complete. "
"Estimated time to completion: %dd %02dh %02dm %04.2fs
\n
"
;
if
(
screen
)
fprintf
(
screen
,
fmt
,
_complete
*
100.0
,
day
,
hrs
,
min
,
w
);
if
(
logfile
)
fprintf
(
logfile
,
fmt
,
_complete
*
100.0
,
day
,
hrs
,
min
,
w
);
}
}
}
/* ----------------------------------------------------------------------
return completion fraction
------------------------------------------------------------------------- */
double
FixCountdown
::
compute_scalar
()
{
return
_complete
;
}
/* ----------------------------------------------------------------------
return estimated time to completion component
------------------------------------------------------------------------- */
double
FixCountdown
::
compute_vector
(
int
id
)
{
return
_eta
[
id
];
}
Event Timeline
Log In to Comment