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rLAMMPS lammps
compute.h
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/* -*- c++ -*- ----------------------------------------------------------
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.
------------------------------------------------------------------------- */
#ifndef LMP_COMPUTE_H
#define LMP_COMPUTE_H
#include "pointers.h"
namespace
LAMMPS_NS
{
class
Compute
:
protected
Pointers
{
public:
static
int
instance_total
;
// # of Compute classes ever instantiated
char
*
id
,
*
style
;
int
igroup
,
groupbit
;
double
scalar
;
// computed global scalar
double
*
vector
;
// computed global vector
double
**
array
;
// computed global array
double
*
vector_atom
;
// computed per-atom vector
double
**
array_atom
;
// computed per-atom array
double
*
vector_local
;
// computed local vector
double
**
array_local
;
// computed local array
int
scalar_flag
;
// 0/1 if compute_scalar() function exists
int
vector_flag
;
// 0/1 if compute_vector() function exists
int
array_flag
;
// 0/1 if compute_array() function exists
int
size_vector
;
// length of global vector
int
size_array_rows
;
// rows in global array
int
size_array_cols
;
// columns in global array
int
size_vector_variable
;
// 1 if vec length is unknown in advance
int
size_array_rows_variable
;
// 1 if array rows is unknown in advance
int
peratom_flag
;
// 0/1 if compute_peratom() function exists
int
size_peratom_cols
;
// 0 = vector, N = columns in peratom array
int
local_flag
;
// 0/1 if compute_local() function exists
int
size_local_rows
;
// rows in local vector or array
int
size_local_cols
;
// 0 = vector, N = columns in local array
int
extscalar
;
// 0/1 if global scalar is intensive/extensive
int
extvector
;
// 0/1/-1 if global vector is all int/ext/extlist
int
*
extlist
;
// list of 0/1 int/ext for each vec component
int
extarray
;
// 0/1 if global array is all intensive/extensive
int
tempflag
;
// 1 if Compute can be used as temperature
// must have both compute_scalar, compute_vector
int
pressflag
;
// 1 if Compute can be used as pressure (uses virial)
// must have both compute_scalar, compute_vector
int
pressatomflag
;
// 1 if Compute calculates per-atom virial
int
peflag
;
// 1 if Compute calculates PE (uses Force energies)
int
peatomflag
;
// 1 if Compute calculates per-atom PE
int
create_attribute
;
// 1 if compute stores attributes that need
// setting when a new atom is created
int
tempbias
;
// 0/1 if Compute temp includes self/extra bias
int
timeflag
;
// 1 if Compute stores list of timesteps it's called on
int
ntime
;
// # of entries in time list
int
maxtime
;
// max # of entries time list can hold
bigint
*
tlist
;
// list of timesteps the Compute is called on
int
invoked_flag
;
// non-zero if invoked or accessed this step, 0 if not
bigint
invoked_scalar
;
// last timestep on which compute_scalar() was invoked
bigint
invoked_vector
;
// ditto for compute_vector()
bigint
invoked_array
;
// ditto for compute_array()
bigint
invoked_peratom
;
// ditto for compute_peratom()
bigint
invoked_local
;
// ditto for compute_local()
double
dof
;
// degrees-of-freedom for temperature
int
comm_forward
;
// size of forward communication (0 if none)
int
comm_reverse
;
// size of reverse communication (0 if none)
int
dynamic_group_allow
;
// 1 if can be used with dynamic group, else 0
unsigned
int
datamask
;
unsigned
int
datamask_ext
;
// KOKKOS host/device flag and data masks
ExecutionSpace
execution_space
;
unsigned
int
datamask_read
,
datamask_modify
;
int
copymode
;
Compute
(
class
LAMMPS
*
,
int
,
char
**
);
virtual
~
Compute
();
void
modify_params
(
int
,
char
**
);
void
reset_extra_dof
();
virtual
void
init
()
=
0
;
virtual
void
init_list
(
int
,
class
NeighList
*
)
{}
virtual
void
setup
()
{}
virtual
double
compute_scalar
()
{
return
0.0
;}
virtual
void
compute_vector
()
{}
virtual
void
compute_array
()
{}
virtual
void
compute_peratom
()
{}
virtual
void
compute_local
()
{}
virtual
void
set_arrays
(
int
)
{}
virtual
int
pack_forward_comm
(
int
,
int
*
,
double
*
,
int
,
int
*
)
{
return
0
;}
virtual
void
unpack_forward_comm
(
int
,
int
,
double
*
)
{}
virtual
int
pack_reverse_comm
(
int
,
int
,
double
*
)
{
return
0
;}
virtual
void
unpack_reverse_comm
(
int
,
int
*
,
double
*
)
{}
virtual
void
dof_remove_pre
()
{}
virtual
int
dof_remove
(
int
)
{
return
0
;}
virtual
void
remove_bias
(
int
,
double
*
)
{}
virtual
void
remove_bias_all
()
{}
virtual
void
reapply_bias_all
()
{}
virtual
void
restore_bias
(
int
,
double
*
)
{}
virtual
void
restore_bias_all
()
{}
virtual
void
reset_extra_compute_fix
(
const
char
*
);
virtual
void
lock_enable
()
{}
virtual
void
lock_disable
()
{}
virtual
int
lock_length
()
{
return
0
;}
virtual
void
lock
(
class
Fix
*
,
bigint
,
bigint
)
{}
virtual
void
unlock
(
class
Fix
*
)
{}
void
addstep
(
bigint
);
int
matchstep
(
bigint
);
void
clearstep
();
virtual
double
memory_usage
()
{
return
0.0
;}
virtual
void
pair_tally_callback
(
int
,
int
,
int
,
int
,
double
,
double
,
double
,
double
,
double
,
double
)
{}
virtual
int
unsigned
data_mask
()
{
return
datamask
;}
virtual
int
unsigned
data_mask_ext
()
{
return
datamask_ext
;}
protected:
int
instance_me
;
// which Compute class instantiation I am
double
natoms_temp
;
// # of atoms used for temperature calculation
double
extra_dof
;
// extra DOF for temperature computes
int
fix_dof
;
// DOF due to fixes
int
dynamic
;
// recount atoms for temperature computes
int
dynamic_user
;
// user request for temp compute to be dynamic
double
vbias
[
3
];
// stored velocity bias for one atom
double
**
vbiasall
;
// stored velocity bias for all atoms
int
maxbias
;
// size of vbiasall array
inline
int
sbmask
(
int
j
)
{
return
j
>>
SBBITS
&
3
;
}
// union data struct for packing 32-bit and 64-bit ints into double bufs
// see atom_vec.h for documentation
union
ubuf
{
double
d
;
int64_t
i
;
ubuf
(
double
arg
)
:
d
(
arg
)
{}
ubuf
(
int64_t
arg
)
:
i
(
arg
)
{}
ubuf
(
int
arg
)
:
i
(
arg
)
{}
};
// private methods
void
adjust_dof_fix
();
};
}
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Compute ID must be alphanumeric or underscore characters
Self-explanatory.
E: Could not find compute group ID
Self-explanatory.
E: Compute does not allow an extra compute or fix to be reset
This is an internal LAMMPS error. Please report it to the
developers.
*/
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