forked from lijiext/lammps
64 lines
1.7 KiB
C++
64 lines
1.7 KiB
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(stress/atom,ComputeStressAtom)
|
|
|
|
#else
|
|
|
|
#ifndef LMP_COMPUTE_STRESS_ATOM_H
|
|
#define LMP_COMPUTE_STRESS_ATOM_H
|
|
|
|
#include "compute.h"
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class ComputeStressAtom : public Compute {
|
|
public:
|
|
ComputeStressAtom(class LAMMPS *, int, char **);
|
|
~ComputeStressAtom();
|
|
void init() {}
|
|
void compute_peratom();
|
|
int pack_reverse_comm(int, int, double *);
|
|
void unpack_reverse_comm(int, int *, double *);
|
|
double memory_usage();
|
|
|
|
private:
|
|
int keflag,pairflag,bondflag,angleflag,dihedralflag,improperflag;
|
|
int kspaceflag,fixflag;
|
|
int nmax;
|
|
double **stress;
|
|
};
|
|
|
|
}
|
|
|
|
#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: Per-atom virial was not tallied on needed timestep
|
|
|
|
You are using a thermo keyword that requires potentials to have
|
|
tallied the virial, but they didn't on this timestep. See the
|
|
variable doc page for ideas on how to make this work.
|
|
|
|
*/
|