155 lines
3.3 KiB
C++
155 lines
3.3 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 COMPUTE_CLASS
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ComputeStyle(reduce,ComputeReduce)
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#else
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#ifndef LMP_COMPUTE_REDUCE_H
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#define LMP_COMPUTE_REDUCE_H
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#include "compute.h"
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namespace LAMMPS_NS {
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class ComputeReduce : public Compute {
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public:
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ComputeReduce(class LAMMPS *, int, char **);
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virtual ~ComputeReduce();
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void init();
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double compute_scalar();
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void compute_vector();
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double memory_usage();
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protected:
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int me;
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int mode,nvalues,iregion;
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int *which,*argindex,*flavor,*value2index;
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char **ids;
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double *onevec;
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int *replace,*indices,*owner;
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int index;
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char *idregion;
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int maxatom;
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double *varatom;
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struct Pair {
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double value;
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int proc;
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};
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Pair pairme,pairall;
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virtual double compute_one(int, int);
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virtual bigint count(int);
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void combine(double &, double, int);
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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: Region ID for compute reduce/region does not exist
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Self-explanatory.
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E: Compute reduce replace requires min or max mode
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Self-explanatory.
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E: Invalid replace values in compute reduce
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Self-explanatory.
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E: Compute ID for compute reduce does not exist
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Self-explanatory.
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E: Compute reduce compute does not calculate a per-atom vector
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Self-explanatory.
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E: Compute reduce compute does not calculate a per-atom array
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Self-explanatory.
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E: Compute reduce compute array is accessed out-of-range
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An index for the array is out of bounds.
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E: Compute reduce compute does not calculate a local vector
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Self-explanatory.
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E: Compute reduce compute does not calculate a local array
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Self-explanatory.
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E: Compute reduce compute calculates global values
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A compute that calculates peratom or local values is required.
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E: Fix ID for compute reduce does not exist
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Self-explanatory.
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E: Compute reduce fix does not calculate a per-atom vector
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Self-explanatory.
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E: Compute reduce fix does not calculate a per-atom array
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Self-explanatory.
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E: Compute reduce fix array is accessed out-of-range
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An index for the array is out of bounds.
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E: Compute reduce fix does not calculate a local vector
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Self-explanatory.
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E: Compute reduce fix does not calculate a local array
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Self-explanatory.
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E: Compute reduce fix calculates global values
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A fix that calculates peratom or local values is required.
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E: Variable name for compute reduce does not exist
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Self-explanatory.
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E: Compute reduce variable is not atom-style variable
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Self-explanatory.
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E: Fix used in compute reduce not computed at compatible time
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Fixes generate their values on specific timesteps. Compute reduce is
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requesting a value on a non-allowed timestep.
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*/
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