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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, [email protected]
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.
*/