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lammps/src/MISC/compute_ti.h
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compute_ti.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 COMPUTE_CLASS
ComputeStyle(ti,ComputeTI)
#else
#ifndef COMPUTE_TI_H
#define COMPUTE_TI_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputeTI : public Compute {
public:
ComputeTI(class LAMMPS *, int, char **);
~ComputeTI();
void init();
double compute_scalar();
private:
int nterms;
int *which;
int *ivar1,*ivar2;
int *ilo, *ihi;
char **var1,**var2;
class Pair **pptr;
char **pstyle;
};
}
#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 ti does not exist
Self-explanatory.
E: Variable for compute ti is invalid style
Self-explanatory.
E: Compute ti pair style does not exist
Self-explanatory.
E: Compute ti tail when pair style does not compute tail corrections
Self-explanatory.
E: Compute ti kspace 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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