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lammps/src/RIGID/fix_rigid_nh.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_H
#define LMP_FIX_RIGID_NH_H
#include "fix_rigid.h"
namespace LAMMPS_NS {
class FixRigidNH : public FixRigid {
public:
FixRigidNH(class LAMMPS *, int, char **);
virtual ~FixRigidNH();
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 **conjqm; // conjugate quaternion momentum
double boltz,nktv2p,mvv2e; // boltzman constant, conversion factors
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_current,t_target;
double p_current[3],p_target[3];
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 allocate_chain();
void allocate_order();
void deallocate_chain();
void deallocate_order();
inline double maclaurin_series(double);
};
inline double FixRigidNH::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 npt/nph period must be > 0.0
Self-explanatory.
E: Invalid fix rigid npt/nph command for a 2d simulation
Cannot control z dimension in a 2d model.
E: Invalid fix rigid npt/nph command pressure settings
If multiple dimensions are coupled, those dimensions must be
specified.
E: Cannot use fix rigid npt/nph on a non-periodic dimension
When specifying a diagonal pressure component, the dimension must be
periodic.
E: Fix rigid 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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