76 lines
1.8 KiB
C++
76 lines
1.8 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
|
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
|
https://www.lammps.org/, 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
|
|
// clang-format off
|
|
ComputeStyle(bond,ComputeBond);
|
|
// clang-format on
|
|
#else
|
|
|
|
#ifndef LMP_COMPUTE_BOND_H
|
|
#define LMP_COMPUTE_BOND_H
|
|
|
|
#include "compute.h"
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class ComputeBond : public Compute {
|
|
public:
|
|
ComputeBond(class LAMMPS *, int, char **);
|
|
~ComputeBond() override;
|
|
void init() override;
|
|
void compute_vector() override;
|
|
|
|
private:
|
|
int nsub;
|
|
class BondHybrid *bond;
|
|
double *emine;
|
|
};
|
|
|
|
} // namespace LAMMPS_NS
|
|
|
|
#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: Bond style for compute bond command is not hybrid
|
|
|
|
UNDOCUMENTED
|
|
|
|
E: Bond style for compute bond command has changed
|
|
|
|
UNDOCUMENTED
|
|
|
|
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.
|
|
|
|
U: Compute bond must use group all
|
|
|
|
Bond styles accumulate energy on all atoms.
|
|
|
|
U: Unrecognized bond style in compute bond command
|
|
|
|
Self-explanatory.
|
|
|
|
*/
|