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compute_global_atom.h
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Fri, Jul 5, 16:30

compute_global_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(global/atom,ComputeGlobalAtom)
#else
#ifndef LMP_COMPUTE_GLOBAL_ATOM_H
#define LMP_COMPUTE_GLOBAL_ATOM_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputeGlobalAtom : public Compute {
public:
ComputeGlobalAtom(class LAMMPS *, int, char **);
virtual ~ComputeGlobalAtom();
void init();
void compute_peratom();
double memory_usage();
protected:
int whichref,indexref,ref2index;
char *idref;
int nvalues;
int *which,*argindex,*value2index;
char **ids;
int nmax,maxvector;
int *indices;
double *varatom;
double *vecglobal;
};
}
#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: Region ID for compute reduce/region does not exist
Self-explanatory.
E: Compute reduce replace requires min or max mode
Self-explanatory.
E: Invalid replace values in compute reduce
Self-explanatory.
E: Compute ID for compute reduce does not exist
Self-explanatory.
E: Compute reduce compute does not calculate a per-atom vector
Self-explanatory.
E: Compute reduce compute does not calculate a per-atom array
Self-explanatory.
E: Compute reduce compute array is accessed out-of-range
An index for the array is out of bounds.
E: Compute reduce compute does not calculate a local vector
Self-explanatory.
E: Compute reduce compute does not calculate a local array
Self-explanatory.
E: Compute reduce compute calculates global values
A compute that calculates peratom or local values is required.
E: Fix ID for compute reduce does not exist
Self-explanatory.
E: Compute reduce fix does not calculate a per-atom vector
Self-explanatory.
E: Compute reduce fix does not calculate a per-atom array
Self-explanatory.
E: Compute reduce fix array is accessed out-of-range
An index for the array is out of bounds.
E: Compute reduce fix does not calculate a local vector
Self-explanatory.
E: Compute reduce fix does not calculate a local array
Self-explanatory.
E: Compute reduce fix calculates global values
A fix that calculates peratom or local values is required.
E: Variable name for compute reduce does not exist
Self-explanatory.
E: Compute reduce variable is not atom-style variable
Self-explanatory.
E: Fix used in compute reduce not computed at compatible time
Fixes generate their values on specific timesteps. Compute reduce is
requesting a value on a non-allowed timestep.
*/

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