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lammps/src/CORESHELL/compute_temp_cs.h
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compute_temp_cs.h
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/* ----------------------------------------------------------------------
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 COMPUTE_CLASS
ComputeStyle(temp/cs,ComputeTempCS)
#else
#ifndef LMP_COMPUTE_TEMP_CS_H
#define LMP_COMPUTE_TEMP_CS_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputeTempCS : public Compute {
public:
ComputeTempCS(class LAMMPS *, int, char **);
~ComputeTempCS();
void init();
void setup();
double compute_scalar();
void compute_vector();
double memory_usage();
void remove_bias(int, double *);
void remove_bias_all();
void reapply_bias_all();
void restore_bias(int, double *);
void restore_bias_all();
int pack_reverse_comm(int, int, double *);
void unpack_reverse_comm(int, int *, double *);
private:
int groupbit_c,groupbit_s;
int nshells;
int firstflag;
int maxatom;
int cgroup,sgroup;
double tfactor;
double **vint;
char *id_fix;
class FixStore *fix;
void dof_compute();
void vcm_pairs();
};
}
#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: Compute temp/cs used when bonds are not allowed
This compute only works on pairs of bonded particles.
E: Cannot find specified group ID for core particles
Self-explanatory.
E: Cannot find specified group ID for shell particles
Self-explanatory.
E: Compute temp/cs requires ghost atoms store velocity
Use the comm_modify vel yes command to enable this.
E: Number of core atoms != number of shell atoms
There must be a one-to-one pairing of core and shell atoms.
E: Core/shell partner atom not found
Could not find one of the atoms in the bond pair.
E: Core/shell partners were not all found
Could not find or more atoms in the bond pairs.
E: Temperature compute degrees of freedom < 0
This should not happen if you are calculating the temperature
on a valid set of atoms.
*/
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