forked from lijiext/lammps
111 lines
2.8 KiB
C++
111 lines
2.8 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(tmd,FixTMD)
|
|
|
|
#else
|
|
|
|
#ifndef LMP_FIX_TMD_H
|
|
#define LMP_FIX_TMD_H
|
|
|
|
#include "stdio.h"
|
|
#include "fix.h"
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class FixTMD : public Fix {
|
|
public:
|
|
FixTMD(class LAMMPS *, int, char **);
|
|
~FixTMD();
|
|
int setmask();
|
|
void init();
|
|
void initial_integrate(int);
|
|
void initial_integrate_respa(int, int, int);
|
|
|
|
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_dt();
|
|
|
|
private:
|
|
int me;
|
|
int nfileevery,compressed;
|
|
bigint previous_stat;
|
|
FILE *fp;
|
|
double rho_start,rho_stop,rho_old,masstotal;
|
|
double dtv,dtf;
|
|
double *step_respa;
|
|
double work_lambda,work_analytical;
|
|
double **xf,**xold;
|
|
|
|
void readfile(char *);
|
|
void open(char *);
|
|
};
|
|
|
|
}
|
|
|
|
#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: Cannot use fix TMD unless atom map exists
|
|
|
|
Using this fix requires the ability to lookup an atom index, which is
|
|
provided by an atom map. An atom map does not exist (by default) for
|
|
non-molecular problems. Using the atom_modify map command will force
|
|
an atom map to be created.
|
|
|
|
E: Cannot open fix tmd file %s
|
|
|
|
The output file for the fix tmd command cannot be opened. Check that
|
|
the path and name are correct.
|
|
|
|
E: Fix tmd must come after integration fixes
|
|
|
|
Any fix tmd command must appear in the input script after all time
|
|
integration fixes (nve, nvt, npt). See the fix tmd documentation for
|
|
details.
|
|
|
|
E: Incorrect format in TMD target file
|
|
|
|
Format of file read by fix tmd command is incorrect.
|
|
|
|
E: TMD target file did not list all group atoms
|
|
|
|
The target file for the fix tmd command did not list all atoms in the
|
|
fix group.
|
|
|
|
E: Cannot open gzipped file
|
|
|
|
LAMMPS was compiled without support for reading and writing gzipped
|
|
files through a pipeline to the gzip program with -DLAMMPS_GZIP.
|
|
|
|
E: Cannot open file %s
|
|
|
|
The specified file cannot be opened. Check that the path and name are
|
|
correct. If the file is a compressed file, also check that the gzip
|
|
executable can be found and run.
|
|
|
|
*/
|