/usr/include/liggghts/output.h is in libliggghts-dev 3.0.3+repack-2.
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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 | /* ----------------------------------------------------------------------
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_OUTPUT_H
#define LMP_OUTPUT_H
#include "pointers.h"
namespace LAMMPS_NS {
class Output : protected Pointers {
public:
bigint next; // next timestep for any kind of output
bigint next_thermo; // next timestep for thermo output
int thermo_every; // output freq for thermo, 0 if first/last only
bigint last_thermo; // last timestep thermo was output
char *var_thermo; // variable name for thermo freq, NULL if every
int ivar_thermo; // variable index for thermo frequency
class Thermo *thermo; // Thermodynamic computations
int ndump; // # of Dumps defined
int max_dump; // max size of Dump list
bigint next_dump_any; // next timestep for any Dump
int *every_dump; // write freq for each Dump, 0 if var
bigint *next_dump; // next timestep to do each Dump
bigint *last_dump; // last timestep each snapshot was output
char **var_dump; // variable name for dump frequency
int *ivar_dump; // variable index for dump frequency
class Dump **dump; // list of defined Dumps
int restart_flag; // 1 if any restart files are written
int restart_flag_single; // 1 if single restart files are written
int restart_flag_double; // 1 if double restart files are written
bigint next_restart; // next timestep to write any restart file
bigint next_restart_single; // next timestep to write a single restart file
bigint next_restart_double; // next timestep to write a double restart file
int restart_every_single; // single restart file write freq, 0 if var
int restart_every_double; // double restart file write freq, 0 if var
bigint last_restart; // last timestep any restart file was output
int restart_toggle; // 0 if use restart2a as prefix, 1 if restart2b
char *var_restart_single; // variable name for single restart freq
char *var_restart_double; // variable name for double restart freq
int ivar_restart_single; // index of var_restart_single
int ivar_restart_double; // index of var_restart_double
char *restart1; // name single restart file
char *restart2a,*restart2b; // names of double restart files
class WriteRestart *restart; // class for writing restart files
Output(class LAMMPS *);
~Output();
void init();
void setup(int memflag = 1); // initial output before run/min
void write(bigint); // output for current timestep
void write_dump(bigint); // force output of dump snapshots
void write_restart(bigint); // force output of a restart file
void reset_timestep(bigint); // reset next timestep for all output
void add_dump(int, char **); // add a Dump to Dump list
void modify_dump(int, char **); // modify a Dump
void delete_dump(char *); // delete a Dump from Dump list
void set_thermo(int, char **); // set thermo output freqquency
void create_thermo(int, char **); // create a thermo style
void create_restart(int, char **); // create Restart and restart files
void memory_usage(); // print out memory usage
};
}
#endif
/* ERROR/WARNING messages:
E: Variable name for thermo every does not exist
Self-explanatory.
E: Variable for thermo every is invalid style
Only equal-style variables can be used.
E: Variable name for dump every does not exist
Self-explanatory.
E: Variable for dump every is invalid style
Only equal-style variables can be used.
E: Variable name for restart does not exist
Self-explanatory.
E: Variable for restart is invalid style
Only equal-style variables can be used.
E: Dump every variable returned a bad timestep
The variable must return a timestep greater than the current timestep.
E: Restart variable returned a bad timestep
The variable must return a timestep greater than the current timestep.
E: Thermo every variable returned a bad timestep
The variable must return a timestep greater than the current timestep.
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: Reuse of dump ID
A dump ID cannot be used twice.
E: Could not find dump group ID
A group ID used in the dump command does not exist.
E: Invalid dump frequency
Dump frequency must be 1 or greater.
E: Invalid dump style
The choice of dump style is unknown.
E: Cound not find dump_modify ID
Self-explanatory.
E: Could not find undump ID
A dump ID used in the undump command does not exist.
E: Thermo_style command before simulation box is defined
The thermo_style command cannot be used before a read_data,
read_restart, or create_box command.
W: New thermo_style command, previous thermo_modify settings will be lost
If a thermo_style command is used after a thermo_modify command, the
settings changed by the thermo_modify command will be reset to their
default values. This is because the thermo_modify commmand acts on
the currently defined thermo style, and a thermo_style command creates
a new style.
*/
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