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fix_tune_kspace.h
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Thu, Aug 15, 03:48
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rLAMMPS lammps
fix_tune_kspace.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.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle
(
tune
/
kspace
,
FixTuneKspace
)
#else
#ifndef LMP_FIX_TUNE_KSPACE_H
#define LMP_FIX_TUNE_KSPACE_H
#include "stdio.h"
#include "fix.h"
namespace
LAMMPS_NS
{
class
FixTuneKspace
:
public
Fix
{
public:
FixTuneKspace
(
class
LAMMPS
*
,
int
,
char
**
);
~
FixTuneKspace
()
{}
int
setmask
();
void
init
();
void
pre_exchange
();
double
get_timing_info
();
void
store_old_kspace_settings
();
void
update_pair_style
(
char
*
,
double
);
void
update_kspace_style
(
char
*
,
char
*
);
void
adjust_rcut
(
double
);
void
mnbrak
();
void
brent0
();
void
brent1
();
void
brent2
();
private:
int
nevery
;
int
last_step
;
// previous timestep when timing info was collected
double
last_spcpu
;
// old elapsed CPU time value
int
firststep
;
// 0 if this is the first time timing info is collected
int
niter
;
// number of kspace switches
double
ewald_time
,
pppm_time
,
msm_time
;
double
pair_cut_coul
;
char
new_acc_str
[
12
];
char
new_kspace_style
[
20
];
char
new_pair_style
[
20
];
char
base_pair_style
[
20
];
int
old_differentiation_flag
;
int
old_slabflag
;
double
old_slab_volfactor
;
int
niter_adjust_rcut
;
double
ax_brent
,
bx_brent
,
cx_brent
,
dx_brent
;
double
fa_brent
,
fb_brent
,
fc_brent
,
fd_brent
;
double
v_brent
,
w_brent
,
x_brent
;
double
fv_brent
,
fw_brent
,
fx_brent
;
double
a_brent
,
b_brent
;
double
fd2_brent
;
double
dxlim
;
bool
keep_bracketing
,
first_brent_pass
;
bool
converged
,
need_fd2_brent
;
inline
void
shft3
(
double
&
a
,
double
&
b
,
double
&
c
,
const
double
d
)
{
a
=
b
;
b
=
c
;
c
=
d
;
}
};
}
#endif
#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: Cannot use fix tune/kspace without a kspace style
Self-explanatory.
E: Cannot use fix tune/kspace without a pair style
This fix (tune/kspace) can only be used when a pair style has been specified.
E: Bad real space Coulomb cutoff in fix tune/kspace
Fix tune/kspace tried to find the optimal real space Coulomb cutoff using
the Newton-Rhaphson method, but found a non-positive or NaN cutoff
*/
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