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compute_pe_atom.h
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Sun, Sep 15, 02:48
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rLAMMPS lammps
compute_pe_atom.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
(
pe
/
atom
,
ComputePEAtom
)
#else
#ifndef LMP_COMPUTE_PE_ATOM_H
#define LMP_COMPUTE_PE_ATOM_H
#include "compute.h"
namespace
LAMMPS_NS
{
class
ComputePEAtom
:
public
Compute
{
public:
ComputePEAtom
(
class
LAMMPS
*
,
int
,
char
**
);
~
ComputePEAtom
();
void
init
()
{}
void
compute_peratom
();
int
pack_reverse_comm
(
int
,
int
,
double
*
);
void
unpack_reverse_comm
(
int
,
int
*
,
double
*
);
double
memory_usage
();
private:
int
pairflag
,
bondflag
,
angleflag
,
dihedralflag
,
improperflag
;
int
kspaceflag
,
fixflag
;
int
nmax
;
double
*
energy
;
};
}
#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 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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