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lammps/src/fix_ave_atom.h
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fix_ave_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 FIX_CLASS
FixStyle(ave/atom,FixAveAtom)
#else
#ifndef LMP_FIX_AVE_ATOM_H
#define LMP_FIX_AVE_ATOM_H
#include "stdio.h"
#include "fix.h"
namespace LAMMPS_NS {
class FixAveAtom : public Fix {
public:
FixAveAtom(class LAMMPS *, int, char **);
~FixAveAtom();
int setmask();
void init();
void setup(int);
void end_of_step();
double memory_usage();
void grow_arrays(int);
void copy_arrays(int, int, int);
int pack_exchange(int, double *);
int unpack_exchange(int, double *);
void reset_timestep(bigint);
private:
int nvalues;
int nrepeat,irepeat;
bigint nvalid;
int *which,*argindex,*value2index;
char **ids;
double **array;
bigint nextvalid();
};
}
#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: Compute ID for fix ave/atom does not exist
Self-explanatory.
E: Fix ave/atom compute does not calculate per-atom values
A compute used by fix ave/atom must generate per-atom values.
E: Fix ave/atom compute does not calculate a per-atom vector
A compute used by fix ave/atom must generate per-atom values.
E: Fix ave/atom compute does not calculate a per-atom array
Self-explanatory.
E: Fix ave/atom compute array is accessed out-of-range
Self-explanatory.
E: Fix ID for fix ave/atom does not exist
Self-explanatory.
E: Fix ave/atom fix does not calculate per-atom values
A fix used by fix ave/atom must generate per-atom values.
E: Fix ave/atom fix does not calculate a per-atom vector
A fix used by fix ave/atom must generate per-atom values.
E: Fix ave/atom fix does not calculate a per-atom array
Self-explanatory.
E: Fix ave/atom fix array is accessed out-of-range
Self-explanatory.
E: Fix for fix ave/atom not computed at compatible time
Fixes generate their values on specific timesteps. Fix ave/atom is
requesting a value on a non-allowed timestep.
E: Variable name for fix ave/atom does not exist
Self-explanatory.
E: Fix ave/atom variable is not atom-style variable
A variable used by fix ave/atom must generate per-atom values.
E: Fix ave/atom missed timestep
You cannot reset the timestep to a value beyond where the fix
expects to next perform averaging.
*/
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