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Sun, Sep 1, 18:12
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text/x-c++
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rLAMMPS lammps
pair_gpu_ans.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 authors: Mike Brown (ORNL), brownw@ornl.gov
------------------------------------------------------------------------- */
#include "pair_gpu_ans.h"
#define PairGPUAnsT PairGPUAns<numtyp,acctyp>
template
<
class
numtyp
,
class
acctyp
>
PairGPUAnsT
::
PairGPUAns
()
:
_allocated
(
false
),
_eflag
(
false
),
_vflag
(
false
),
_inum
(
0
),
_ilist
(
NULL
),
_newton
(
false
)
{
}
template
<
class
numtyp
,
class
acctyp
>
int
PairGPUAnsT
::
bytes_per_atom
()
const
{
int
bytes
=
11
*
sizeof
(
acctyp
);
if
(
_rot
)
bytes
+=
4
*
sizeof
(
acctyp
);
if
(
_charge
)
bytes
+=
sizeof
(
acctyp
);
return
bytes
;
}
template
<
class
numtyp
,
class
acctyp
>
bool
PairGPUAnsT
::
alloc
(
const
int
inum
)
{
_max_local
=
static_cast
<
int
>
(
static_cast
<
double
>
(
inum
)
*
1.10
);
bool
success
=
true
;
int
ans_elements
=
4
;
if
(
_rot
)
ans_elements
+=
4
;
// Ignore host/device transfers?
bool
cpuview
=
false
;
if
(
dev
->
device_type
()
==
UCL_CPU
)
cpuview
=
true
;
// -------------------------- Host allocations
success
=
success
&&
(
host_ans
.
alloc
(
ans_elements
*
_max_local
,
*
dev
)
==
UCL_SUCCESS
);
success
=
success
&&
(
host_engv
.
alloc
(
_ev_fields
*
_max_local
,
*
dev
)
==
UCL_SUCCESS
);
// --------------------------- Device allocations
if
(
cpuview
)
{
dev_engv
.
view
(
host_engv
);
dev_ans
.
view
(
host_ans
);
}
else
{
success
=
success
&&
(
dev_engv
.
alloc
(
_ev_fields
*
_max_local
,
*
dev
,
UCL_WRITE_ONLY
)
==
UCL_SUCCESS
);
success
=
success
&&
(
dev_ans
.
alloc
(
ans_elements
*
_max_local
,
*
dev
,
UCL_WRITE_ONLY
)
==
UCL_SUCCESS
);
}
_gpu_bytes
=
dev_engv
.
row_bytes
()
+
dev_ans
.
row_bytes
();
_allocated
=
true
;
return
success
;
}
template
<
class
numtyp
,
class
acctyp
>
bool
PairGPUAnsT
::
init
(
const
int
inum
,
const
bool
charge
,
const
bool
rot
,
UCL_Device
&
devi
)
{
clear
();
bool
success
=
true
;
_charge
=
charge
;
_rot
=
rot
;
_other
=
_charge
||
_rot
;
dev
=&
devi
;
_e_fields
=
1
;
if
(
_charge
)
_e_fields
++
;
_ev_fields
=
6
+
_e_fields
;
// Initialize atom and nbor data
int
ef_inum
=
inum
;
if
(
ef_inum
==
0
)
ef_inum
=
1000
;
// Initialize timers for the selected device
time_answer
.
init
(
*
dev
);
time_answer
.
zero
();
_time_cast
=
0.0
;
_time_cpu_idle
=
0.0
;
return
success
&&
alloc
(
ef_inum
);
}
template
<
class
numtyp
,
class
acctyp
>
bool
PairGPUAnsT
::
add_fields
(
const
bool
charge
,
const
bool
rot
)
{
bool
realloc
=
false
;
if
(
charge
&&
_charge
==
false
)
{
_charge
=
true
;
_e_fields
++
;
_ev_fields
++
;
realloc
=
true
;
}
if
(
rot
&&
_rot
==
false
)
{
_rot
=
true
;
realloc
=
true
;
}
if
(
realloc
)
{
_other
=
_charge
||
_rot
;
int
inum
=
_max_local
;
clear_resize
();
return
alloc
(
inum
);
}
return
true
;
}
template
<
class
numtyp
,
class
acctyp
>
void
PairGPUAnsT
::
clear_resize
()
{
if
(
!
_allocated
)
return
;
_allocated
=
false
;
dev_ans
.
clear
();
dev_engv
.
clear
();
host_ans
.
clear
();
host_engv
.
clear
();
}
template
<
class
numtyp
,
class
acctyp
>
void
PairGPUAnsT
::
clear
()
{
_gpu_bytes
=
0
;
if
(
!
_allocated
)
return
;
time_answer
.
clear
();
clear_resize
();
_inum
=
0
;
_ilist
=
NULL
;
_eflag
=
false
;
_vflag
=
false
;
}
template
<
class
numtyp
,
class
acctyp
>
double
PairGPUAnsT
::
host_memory_usage
()
const
{
int
atom_bytes
=
4
;
if
(
_charge
)
atom_bytes
+=
1
;
if
(
_rot
)
atom_bytes
+=
4
;
int
ans_bytes
=
atom_bytes
+
_ev_fields
;
return
ans_bytes
*
(
_max_local
)
*
sizeof
(
acctyp
)
+
sizeof
(
PairGPUAns
<
numtyp
,
acctyp
>
);
}
template
<
class
numtyp
,
class
acctyp
>
void
PairGPUAnsT
::
copy_answers
(
const
bool
eflag
,
const
bool
vflag
,
const
bool
ef_atom
,
const
bool
vf_atom
)
{
time_answer
.
start
();
_eflag
=
eflag
;
_vflag
=
vflag
;
_ef_atom
=
ef_atom
;
_vf_atom
=
vf_atom
;
int
csize
=
_ev_fields
;
if
(
!
eflag
)
csize
-=
_e_fields
;
if
(
!
vflag
)
csize
-=
6
;
if
(
csize
>
0
)
ucl_copy
(
host_engv
,
dev_engv
,
_inum
*
csize
,
true
);
if
(
_rot
)
ucl_copy
(
host_ans
,
dev_ans
,
_inum
*
4
*
2
,
true
);
else
ucl_copy
(
host_ans
,
dev_ans
,
_inum
*
4
,
true
);
time_answer
.
stop
();
}
template
<
class
numtyp
,
class
acctyp
>
void
PairGPUAnsT
::
copy_answers
(
const
bool
eflag
,
const
bool
vflag
,
const
bool
ef_atom
,
const
bool
vf_atom
,
int
*
ilist
)
{
_ilist
=
ilist
;
copy_answers
(
eflag
,
vflag
,
ef_atom
,
vf_atom
);
}
template
<
class
numtyp
,
class
acctyp
>
double
PairGPUAnsT
::
energy_virial
(
double
*
eatom
,
double
**
vatom
,
double
*
virial
)
{
if
(
_eflag
==
false
&&
_vflag
==
false
)
return
0.0
;
double
evdwl
=
0.0
;
double
virial_acc
[
6
];
for
(
int
i
=
0
;
i
<
6
;
i
++
)
virial_acc
[
i
]
=
0.0
;
if
(
_ilist
==
NULL
)
{
for
(
int
i
=
0
;
i
<
_inum
;
i
++
)
{
acctyp
*
ap
=
host_engv
.
begin
()
+
i
;
if
(
_eflag
)
{
if
(
_ef_atom
)
{
evdwl
+=*
ap
;
eatom
[
i
]
+=*
ap
*
0.5
;
ap
+=
_inum
;
}
else
{
evdwl
+=*
ap
;
ap
+=
_inum
;
}
}
if
(
_vflag
)
{
if
(
_vf_atom
)
{
for
(
int
j
=
0
;
j
<
6
;
j
++
)
{
vatom
[
i
][
j
]
+=*
ap
*
0.5
;
virial_acc
[
j
]
+=*
ap
;
ap
+=
_inum
;
}
}
else
{
for
(
int
j
=
0
;
j
<
6
;
j
++
)
{
virial_acc
[
j
]
+=*
ap
;
ap
+=
_inum
;
}
}
}
}
for
(
int
j
=
0
;
j
<
6
;
j
++
)
virial
[
j
]
+=
virial_acc
[
j
]
*
0.5
;
}
else
{
for
(
int
i
=
0
;
i
<
_inum
;
i
++
)
{
acctyp
*
ap
=
host_engv
.
begin
()
+
i
;
int
ii
=
_ilist
[
i
];
if
(
_eflag
)
{
if
(
_ef_atom
)
{
evdwl
+=*
ap
;
eatom
[
ii
]
+=*
ap
*
0.5
;
ap
+=
_inum
;
}
else
{
evdwl
+=*
ap
;
ap
+=
_inum
;
}
}
if
(
_vflag
)
{
if
(
_vf_atom
)
{
for
(
int
j
=
0
;
j
<
6
;
j
++
)
{
vatom
[
ii
][
j
]
+=*
ap
*
0.5
;
virial_acc
[
j
]
+=*
ap
;
ap
+=
_inum
;
}
}
else
{
for
(
int
j
=
0
;
j
<
6
;
j
++
)
{
virial_acc
[
j
]
+=*
ap
;
ap
+=
_inum
;
}
}
}
}
for
(
int
j
=
0
;
j
<
6
;
j
++
)
virial
[
j
]
+=
virial_acc
[
j
]
*
0.5
;
}
evdwl
*=
0.5
;
return
evdwl
;
}
template
<
class
numtyp
,
class
acctyp
>
double
PairGPUAnsT
::
energy_virial
(
double
*
eatom
,
double
**
vatom
,
double
*
virial
,
double
&
ecoul
)
{
if
(
_eflag
==
false
&&
_vflag
==
false
)
return
0.0
;
if
(
_charge
==
false
)
return
energy_virial
(
eatom
,
vatom
,
virial
);
double
evdwl
=
0.0
;
double
_ecoul
=
0.0
;
double
virial_acc
[
6
];
for
(
int
i
=
0
;
i
<
6
;
i
++
)
virial_acc
[
i
]
=
0.0
;
if
(
_ilist
==
NULL
)
{
for
(
int
i
=
0
;
i
<
_inum
;
i
++
)
{
acctyp
*
ap
=
host_engv
.
begin
()
+
i
;
if
(
_eflag
)
{
if
(
_ef_atom
)
{
evdwl
+=*
ap
;
eatom
[
i
]
+=*
ap
*
0.5
;
ap
+=
_inum
;
_ecoul
+=*
ap
;
eatom
[
i
]
+=*
ap
*
0.5
;
ap
+=
_inum
;
}
else
{
evdwl
+=*
ap
;
ap
+=
_inum
;
_ecoul
+=*
ap
;
ap
+=
_inum
;
}
}
if
(
_vflag
)
{
if
(
_vf_atom
)
{
for
(
int
j
=
0
;
j
<
6
;
j
++
)
{
vatom
[
i
][
j
]
+=*
ap
*
0.5
;
virial_acc
[
j
]
+=*
ap
;
ap
+=
_inum
;
}
}
else
{
for
(
int
j
=
0
;
j
<
6
;
j
++
)
{
virial_acc
[
j
]
+=*
ap
;
ap
+=
_inum
;
}
}
}
}
for
(
int
j
=
0
;
j
<
6
;
j
++
)
virial
[
j
]
+=
virial_acc
[
j
]
*
0.5
;
}
else
{
for
(
int
i
=
0
;
i
<
_inum
;
i
++
)
{
acctyp
*
ap
=
host_engv
.
begin
()
+
i
;
int
ii
=
_ilist
[
i
];
if
(
_eflag
)
{
if
(
_ef_atom
)
{
evdwl
+=*
ap
;
eatom
[
ii
]
+=*
ap
*
0.5
;
ap
+=
_inum
;
_ecoul
+=*
ap
;
eatom
[
ii
]
+=*
ap
*
0.5
;
ap
+=
_inum
;
}
else
{
evdwl
+=*
ap
;
ap
+=
_inum
;
_ecoul
+=*
ap
;
ap
+=
_inum
;
}
}
if
(
_vflag
)
{
if
(
_vf_atom
)
{
for
(
int
j
=
0
;
j
<
6
;
j
++
)
{
vatom
[
ii
][
j
]
+=*
ap
*
0.5
;
virial_acc
[
j
]
+=*
ap
;
ap
+=
_inum
;
}
}
else
{
for
(
int
j
=
0
;
j
<
6
;
j
++
)
{
virial_acc
[
j
]
+=*
ap
;
ap
+=
_inum
;
}
}
}
}
for
(
int
j
=
0
;
j
<
6
;
j
++
)
virial
[
j
]
+=
virial_acc
[
j
]
*
0.5
;
}
evdwl
*=
0.5
;
ecoul
+=
_ecoul
*
0.5
;
return
evdwl
;
}
template
<
class
numtyp
,
class
acctyp
>
void
PairGPUAnsT
::
get_answers
(
double
**
f
,
double
**
tor
)
{
acctyp
*
ap
=
host_ans
.
begin
();
if
(
_ilist
==
NULL
)
{
for
(
int
i
=
0
;
i
<
_inum
;
i
++
)
{
f
[
i
][
0
]
+=*
ap
;
ap
++
;
f
[
i
][
1
]
+=*
ap
;
ap
++
;
f
[
i
][
2
]
+=*
ap
;
ap
+=
2
;
}
if
(
_rot
)
{
for
(
int
i
=
0
;
i
<
_inum
;
i
++
)
{
tor
[
i
][
0
]
+=*
ap
;
ap
++
;
tor
[
i
][
1
]
+=*
ap
;
ap
++
;
tor
[
i
][
2
]
+=*
ap
;
ap
+=
2
;
}
}
}
else
{
for
(
int
i
=
0
;
i
<
_inum
;
i
++
)
{
int
ii
=
_ilist
[
i
];
f
[
ii
][
0
]
+=*
ap
;
ap
++
;
f
[
ii
][
1
]
+=*
ap
;
ap
++
;
f
[
ii
][
2
]
+=*
ap
;
ap
+=
2
;
}
if
(
_rot
)
{
for
(
int
i
=
0
;
i
<
_inum
;
i
++
)
{
int
ii
=
_ilist
[
i
];
tor
[
ii
][
0
]
+=*
ap
;
ap
++
;
tor
[
ii
][
1
]
+=*
ap
;
ap
++
;
tor
[
ii
][
2
]
+=*
ap
;
ap
+=
2
;
}
}
}
}
template
class
PairGPUAns
<
PRECISION
,
ACC_PRECISION
>
;
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