forked from lijiext/lammps
88 lines
2.2 KiB
C++
88 lines
2.2 KiB
C++
/* -*- 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(balance,FixBalance)
|
|
|
|
#else
|
|
|
|
#ifndef LMP_FIX_BALANCE_H
|
|
#define LMP_FIX_BALANCE_H
|
|
|
|
#include "stdio.h"
|
|
#include "fix.h"
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class FixBalance : public Fix {
|
|
public:
|
|
FixBalance(class LAMMPS *, int, char **);
|
|
~FixBalance();
|
|
int setmask();
|
|
void init();
|
|
void setup(int);
|
|
void setup_pre_exchange();
|
|
void pre_exchange();
|
|
void pre_neighbor();
|
|
double compute_scalar();
|
|
double compute_vector(int);
|
|
double memory_usage();
|
|
|
|
private:
|
|
int nevery,lbstyle,nitermax,outflag;
|
|
double thresh,stopthresh;
|
|
char bstr[3];
|
|
FILE *fp;
|
|
|
|
double imbnow; // current imbalance factor
|
|
double imbprev; // imbalance factor before last rebalancing
|
|
double imbfinal; // imbalance factor after last rebalancing
|
|
int maxperproc; // max atoms on any processor
|
|
int itercount; // iteration count of last call to Balance
|
|
int kspace_flag; // 1 if KSpace solver defined
|
|
int pending;
|
|
|
|
class Balance *balance;
|
|
class Irregular *irregular;
|
|
|
|
void rebalance();
|
|
};
|
|
|
|
}
|
|
|
|
#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: Fix balance string is invalid
|
|
|
|
The string can only contain the characters "x", "y", or "z".
|
|
|
|
E: Fix balance string is invalid for 2d simulation
|
|
|
|
The string cannot contain the letter "z".
|
|
|
|
E: Cannot open fix balance output file
|
|
|
|
Self-explanatory.
|
|
|
|
*/
|