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lammps.h
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/* -*- 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
double initclock; // wall clock at instantiation
char *suffix,*suffix2; // suffixes to add to input script style names
int suffix_enable; // 1 if suffixes are enabled, 0 if disabled
char ***packargs; // arguments for cmdline package commands
int num_package; // number of cmdline package commands
int cite_enable; // 1 if generating log.cite, 0 if disabled
class Cuda *cuda; // CUDA accelerator class
class KokkosLMP *kokkos; // KOKKOS accelerator class
class AtomKokkos *atomKK; // KOKKOS version of Atom class
class CiteMe *citeme; // citation info
LAMMPS(int, char **, MPI_Comm);
~LAMMPS();
void create();
void post_create();
void init();
void destroy();
private:
void help();
void print_style(const char *, int &);
LAMMPS() {}; // prohibit using the default constructor
LAMMPS(const LAMMPS &) {}; // prohibit using the copy constructor
};
}
#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 do not match number of allocated processors
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 for writing
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: Imageint setting in lmptype.h is invalid
Imageint must be as large or larger than smallint.
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 to big integers are not sized correctly
This error occurs whenthe sizes of smallint, imageint, tagint, bigint,
as defined in src/lmptype.h are not what is expected. Contact
the developers if this occurs.
E: Cannot use -cuda on and -kokkos on together
This is not allowed since both packages can use GPUs.
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.
E: Cannot use -kokkos on without KOKKOS installed
Self-explanatory.
E: Using suffix cuda without USER-CUDA package enabled
Self-explanatory.
E: Using suffix gpu without GPU package installed
Self-explanatory.
E: Using suffix intel without USER-INTEL package installed
Self-explanatory.
E: Using suffix kk without KOKKOS package enabled
Self-explanatory.
E: Using suffix omp without USER-OMP package installed
Self-explanatory.
E: Too many -pk arguments in command line
The string formed by concatenating the arguments is too long. Use a
package command in the input script instead.
*/

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