/usr/include/liggghts/lammps.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 | /* -*- 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.
------------------------------------------------------------------------- */
#ifndef LMP_LAMMPS_H
#define LMP_LAMMPS_H
#include "stdio.h"
namespace LAMMPS_NS {
class LAMMPS {
public:
// ptrs to fundamental LAMMPS classes
class Memory *memory; // memory allocation functions
class Error *error; // error handling
class Universe *universe; // universe of processors
class Input *input; // input script processing
// ptrs to top-level LAMMPS-specific classes
class Atom *atom; // atom-based quantities
class Update *update; // integrators/minimizers
class Neighbor *neighbor; // neighbor lists
class Comm *comm; // inter-processor communication
class Domain *domain; // simulation box
class Force *force; // inter-particle forces
class Modify *modify; // fixes and computes
class Group *group; // groups of atoms
class Output *output; // thermo/dump/restart
class Timer *timer; // CPU timing info
MPI_Comm world; // MPI communicator
FILE *infile; // infile
FILE *screen; // screen output
FILE *logfile; // logfile
FILE *thermofile;
char *suffix; // suffix to add to input script style names
int suffix_enable; // 1 if suffix enabled, 0 if disabled
int cite_enable; // 1 if generating log.cite, 0 if disabled
class Cuda *cuda; // CUDA accelerator class
class CiteMe *citeme; // citation info
bool wedgeflag;
LAMMPS(int, char **, MPI_Comm);
~LAMMPS();
void create();
void post_create();
void init();
void destroy();
private:
void help();
void print_style(const char *, int &);
};
}
#endif
/* ERROR/WARNING messages:
E: Invalid command-line argument
One or more command-line arguments is invalid. Check the syntax of
the command you are using to launch LAMMPS.
E: Cannot use -reorder after -partition
Self-explanatory. See doc page discussion of command-line switches.
E: Processor partitions are inconsistent
The total number of processors in all partitions must match the number
of processors LAMMPS is running on.
E: Must use -in switch with multiple partitions
A multi-partition simulation cannot read the input script from stdin.
The -in command-line option must be used to specify a file.
E: Can only use -pscreen with multiple partitions
Self-explanatory. See doc page discussion of command-line switches.
E: Can only use -plog with multiple partitions
Self-explanatory. See doc page discussion of command-line switches.
E: Cannot open universe screen file
For a multi-partition run, the master screen file cannot be opened.
Check that the directory you are running in allows for files to be
created.
E: Cannot open log.lammps
The default LAMMPS log file cannot be opened. Check that the
directory you are running in allows for files to be created.
E: Cannot open universe log file
For a multi-partition run, the master log file cannot be opened.
Check that the directory you are running in allows for files to be
created.
E: Cannot open input script %s
Self-explanatory.
E: Cannot open screen file
The screen file specified as a command-line argument cannot be
opened. Check that the directory you are running in allows for files
to be created.
E: Cannot open logfile
The LAMMPS log file named in a command-line argument cannot be opened.
Check that the path and name are correct.
E: Smallint setting in lmptype.h is invalid
It has to be the size of an integer.
E: Tagint setting in lmptype.h is invalid
Tagint must be as large or larger than smallint.
E: Bigint setting in lmptype.h is invalid
Size of bigint is less than size of tagint.
E: MPI_LMP_TAGINT and tagint in lmptype.h are not compatible
The size of the MPI datatype does not match the size of a tagint.
E: MPI_LMP_BIGINT and bigint in lmptype.h are not compatible
The size of the MPI datatype does not match the size of a bigint.
E: Small, tag, big integers are not sized correctly
See description of these 3 data types in src/lmptype.h.
E: Cannot use -cuda on without USER-CUDA installed
The USER-CUDA package must be installed via "make yes-user-cuda"
before LAMMPS is built.
*/
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