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fix_rigid_nh_small.h
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rLAMMPS lammps
fix_rigid_nh_small.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_FIX_RIGID_NH_SMALL_H
#define LMP_FIX_RIGID_NH_SMALL_H
#include "fix_rigid_small.h"
namespace
LAMMPS_NS
{
class
FixRigidNHSmall
:
public
FixRigidSmall
{
public:
FixRigidNHSmall
(
class
LAMMPS
*
,
int
,
char
**
);
virtual
~
FixRigidNHSmall
();
virtual
int
setmask
();
virtual
void
init
();
virtual
void
setup
(
int
);
virtual
void
initial_integrate
(
int
);
virtual
void
final_integrate
();
virtual
double
compute_scalar
();
int
modify_param
(
int
,
char
**
);
void
write_restart
(
FILE
*
);
void
restart
(
char
*
buf
);
void
reset_target
(
double
);
protected:
double
boltz
,
nktv2p
,
mvv2e
;
// boltzman constant, conversion factors
int
dimension
;
// # of dimensions
int
nf_t
,
nf_r
;
// trans/rot degrees of freedom
double
onednft
,
onednfr
;
// factors 1 + dimension/trans(rot) degrees of freedom
double
*
w
,
*
wdti1
,
*
wdti2
,
*
wdti4
;
// Yoshida-Suzuki coefficients
double
*
q_t
,
*
q_r
;
// trans/rot thermostat masses
double
*
eta_t
,
*
eta_r
;
// trans/rot thermostat positions
double
*
eta_dot_t
,
*
eta_dot_r
;
// trans/rot thermostat velocities
double
*
f_eta_t
,
*
f_eta_r
;
// trans/rot thermostat forces
double
epsilon_mass
[
3
],
*
q_b
;
// baro/thermo masses
double
epsilon
[
3
],
*
eta_b
;
// baro/thermo positions
double
epsilon_dot
[
3
],
*
eta_dot_b
;
// baro/thermo velocities
double
*
f_eta_b
;
// thermo forces
double
akin_t
,
akin_r
;
// translational/rotational kinetic energies
int
kspace_flag
;
// 1 if KSpace invoked, 0 if not
int
nrigidfix
;
// number of rigid fixes
int
*
rfix
;
// indicies of rigid fixes
double
vol0
;
// reference volume
double
t0
;
// reference temperature
int
pdim
,
g_f
;
// number of barostatted dims, total DoFs
double
p_hydro
;
// hydrostatic target pressure
double
p_freq_max
;
// maximum barostat frequency
double
mtk_term1
,
mtk_term2
;
// Martyna-Tobias-Klein corrections
double
t_target
,
t_current
;
double
t_freq
;
char
*
id_temp
,
*
id_press
;
class
Compute
*
temperature
,
*
pressure
;
int
tcomputeflag
,
pcomputeflag
;
// 1 = compute was created by fix. 0 = external
void
couple
();
void
remap
();
void
nhc_temp_integrate
();
void
nhc_press_integrate
();
virtual
void
compute_temp_target
();
void
compute_press_target
();
void
nh_epsilon_dot
();
void
compute_dof
();
void
allocate_chain
();
void
allocate_order
();
void
deallocate_chain
();
void
deallocate_order
();
inline
double
maclaurin_series
(
double
);
};
inline
double
FixRigidNHSmall
::
maclaurin_series
(
double
x
)
{
double
x2
,
x4
;
x2
=
x
*
x
;
x4
=
x2
*
x2
;
return
(
1.0
+
(
1.0
/
6.0
)
*
x2
+
(
1.0
/
120.0
)
*
x4
+
(
1.0
/
5040.0
)
*
x2
*
x4
+
(
1.0
/
362880.0
)
*
x4
*
x4
);
}
}
#endif
/* ERROR/WARNING messages:
E: Fix rigid/small npt/nph period must be > 0.0
Self-explanatory.
E: Invalid fix rigid/small npt/nph command for a 2d simulation
Cannot control z dimension in a 2d model.
E: Invalid fix rigid/small npt/nph command pressure settings
If multiple dimensions are coupled, those dimensions must be
specified.
E: Cannot use fix rigid/small npt/nph on a non-periodic dimension
When specifying a diagonal pressure component, the dimension must be
periodic.
E: Fix rigid/small nvt/npt/nph damping parameters must be > 0.0
Self-explanatory.
E: Fix rigid npt/nph dilate group ID does not exist
Self-explanatory.
E: Temperature ID for fix rigid nvt/npt/nph does not exist
Self-explanatory.
E: Fix rigid npt/nph does not yet allow triclinic box
This is a current restriction in LAMMPS.
E: Cannot use fix rigid npt/nph and fix deform on same component of stress tensor
This would be changing the same box dimension twice.
E: Pressure ID for fix rigid npt/nph does not exist
Self-explanatory.
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: Could not find fix_modify temperature ID
The compute ID for computing temperature does not exist.
E: Fix_modify temperature ID does not compute temperature
The compute ID assigned to the fix must compute temperature.
W: Temperature for fix modify is not for group all
The temperature compute is being used with a pressure calculation
which does operate on group all, so this may be inconsistent.
E: Pressure ID for fix modify does not exist
Self-explanatory.
E: Could not find fix_modify pressure ID
The compute ID for computing pressure does not exist.
E: Fix_modify pressure ID does not compute pressure
The compute ID assigned to the fix must compute pressure.
*/
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