125 lines
2.9 KiB
C++
125 lines
2.9 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef FIX_CLASS
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FixStyle(ave/atom,FixAveAtom)
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#else
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#ifndef LMP_FIX_AVE_ATOM_H
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#define LMP_FIX_AVE_ATOM_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixAveAtom : public Fix {
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public:
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FixAveAtom(class LAMMPS *, int, char **);
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~FixAveAtom();
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int setmask();
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void init();
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void setup(int);
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void end_of_step();
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double memory_usage();
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void grow_arrays(int);
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void copy_arrays(int, int, int);
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int pack_exchange(int, double *);
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int unpack_exchange(int, double *);
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private:
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int nvalues;
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int nrepeat,irepeat;
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bigint nvalid,nvalid_last;
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int *which,*argindex,*value2index;
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char **ids;
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double **array;
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bigint nextvalid();
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};
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}
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#endif
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#endif
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/* ERROR/WARNING messages:
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E: Illegal ... command
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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E: Compute ID for fix ave/atom does not exist
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Self-explanatory.
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E: Fix ave/atom compute does not calculate per-atom values
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A compute used by fix ave/atom must generate per-atom values.
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E: Fix ave/atom compute does not calculate a per-atom vector
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A compute used by fix ave/atom must generate per-atom values.
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E: Fix ave/atom compute does not calculate a per-atom array
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Self-explanatory.
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E: Fix ave/atom compute array is accessed out-of-range
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Self-explanatory.
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E: Fix ID for fix ave/atom does not exist
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Self-explanatory.
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E: Fix ave/atom fix does not calculate per-atom values
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A fix used by fix ave/atom must generate per-atom values.
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E: Fix ave/atom fix does not calculate a per-atom vector
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A fix used by fix ave/atom must generate per-atom values.
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E: Fix ave/atom fix does not calculate a per-atom array
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Self-explanatory.
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E: Fix ave/atom fix array is accessed out-of-range
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Self-explanatory.
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E: Fix for fix ave/atom not computed at compatible time
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Fixes generate their values on specific timesteps. Fix ave/atom is
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requesting a value on a non-allowed timestep.
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E: Variable name for fix ave/atom does not exist
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Self-explanatory.
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E: Fix ave/atom variable is not atom-style variable
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A variable used by fix ave/atom must generate per-atom values.
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E: Invalid timestep reset for fix ave/atom
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Resetting the timestep has invalidated the sequence of timesteps this
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fix needs to process.
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*/
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