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compute_fep.h
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Mon, Jul 1, 10:07
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rLAMMPS lammps
compute_fep.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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Agilio Padua (ICCF,UBP,CNRS)
------------------------------------------------------------------------- */
#ifdef COMPUTE_CLASS
ComputeStyle
(
fep
,
ComputeFEP
)
#else
#ifndef COMPUTE_FEP_H
#define COMPUTE_FEP_H
#include "compute.h"
namespace
LAMMPS_NS
{
class
ComputeFEP
:
public
Compute
{
public:
ComputeFEP
(
class
LAMMPS
*
,
int
,
char
**
);
~
ComputeFEP
();
void
init
();
void
compute_vector
();
private:
int
npert
;
int
pairflag
;
int
chgflag
;
int
tailflag
,
volumeflag
;
int
fepinitflag
;
int
eflag
,
vflag
;
double
temp_fep
;
int
nmax
;
double
*
q_orig
;
double
**
f_orig
;
double
eng_vdwl_orig
,
eng_coul_orig
;
double
pvirial_orig
[
6
];
double
*
peatom_orig
,
**
pvatom_orig
;
double
energy_orig
;
double
kvirial_orig
[
6
];
double
*
keatom_orig
,
**
kvatom_orig
;
class
Fix
*
fixgpu
;
struct
Perturb
{
int
which
,
ivar
;
char
*
var
;
char
*
pstyle
,
*
pparam
;
int
ilo
,
ihi
,
jlo
,
jhi
;
int
pdim
;
double
**
array
,
**
array_orig
;
int
aparam
;
};
Perturb
*
perturb
;
double
compute_epair
();
void
perturb_params
();
void
backup_params
();
void
restore_params
();
void
allocate_storage
();
void
deallocate_storage
();
void
backup_qfev
();
void
restore_qfev
();
};
}
#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: Variable name for compute fep does not exist
Self-explanatory.
E: Variable for compute fep is invalid style
Self-explanatory.
E: Compute fep pair style does not exist
Self-explanatory.
E: Energy was not tallied on needed timestep
You are using a thermo keyword that requires potentials to
have tallied energy, but they didn't on this timestep. See the
variable doc page for ideas on how to make this work.
*/
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