/usr/include/liggghts/update.h is in libliggghts-dev 2.3.8-1build1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 | /* ----------------------------------------------------------------------
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.
------------------------------------------------------------------------- */
#ifndef LMP_UPDATE_H
#define LMP_UPDATE_H
#include "pointers.h"
namespace LAMMPS_NS {
class Update : protected Pointers {
public:
double dt; // timestep
double etol,ftol; // minimizer tolerances on energy/force
bigint ntimestep; // current step (dynamics or min iterations)
int nsteps; // # of steps to run (dynamics or min iter)
int whichflag; // 0 for unset, 1 for dynamics, 2 for min
bigint firststep,laststep; // 1st & last step of this run
bigint beginstep,endstep; // 1st and last step of multiple runs
int first_update; // 0 before initial update, 1 after
int max_eval; // max force evaluations for minimizer
int restrict_output; // 1 if output should not write dump/restart
int setupflag; // set when setup() is computing forces
int multireplica; // 1 if min across replicas, else 0
bigint eflag_global,eflag_atom; // timestep global/peratom eng is tallied on
bigint vflag_global,vflag_atom; // ditto for virial
char *unit_style;
class Integrate *integrate;
char *integrate_style;
class Min *minimize;
char *minimize_style;
Update(class LAMMPS *);
~Update();
void init();
void set_units(const char *);
void create_integrate(int, char **, char *);
void create_minimize(int, char **);
void reset_timestep(int, char **);
bigint memory_usage();
private:
void new_integrate(char *, int, char **, char *, int &);
};
}
#endif
/* ERROR/WARNING messages:
E: USER-CUDA mode requires CUDA variant of run style
CUDA mode is enabled, so the run style must include a cuda suffix.
E: USER-CUDA mode requires CUDA variant of min style
CUDA mode is enabled, so the min style must include a cuda suffix.
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: Illegal integrate style
Self-explanatory.
E: Cannot reset timestep with dump file already written to
Changing the timestep will confuse when a dump file is written. Use
the undump command, then restart the dump file.
E: Cannot reset timestep with restart file already written
Changing the timestep will confuse when a restart file is written.
Use the "restart 0" command to turn off restarts, then start them
again.
E: Cannot reset timestep with a time-dependent fix defined
You cannot reset the timestep when a fix that keeps track of elapsed
time is in place.
E: Cannot reset timestep with a dynamic region defined
Dynamic regions (see the region command) have a time dependence.
Thus you cannot change the timestep when one or more of these
are defined.
E: Timestep must be >= 0
Specified timestep is invalid.
E: Too big a timestep
Specified timestep is too large.
*/
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