Homec4science
Diffusion lammps (efficient_neuronet) Browse

lammps/src/MPIIO/dump_xyz_mpiio.h
fffe7f95b761efficient_neuronet

Last Change
Raw File

dump_xyz_mpiio.h
View Options

/* ---------------------------------------------------------------------
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 DUMP_CLASS
DumpStyle(xyz/mpiio,DumpXYZMPIIO)
#else
#ifndef LMP_DUMP_XYZ_MPIIO_H
#define LMP_DUMP_XYZ_MPII0_H
#include "dump_xyz.h"
namespace LAMMPS_NS {
class DumpXYZMPIIO : public DumpXYZ {
public:
DumpXYZMPIIO(class LAMMPS *, int, char **);
virtual ~DumpXYZMPIIO();
protected:
bigint sumFileSize; // size in bytes of the file up through this rank offset from the end of the header data
char *headerBuffer; // buffer for holding header data
MPI_File mpifh;
MPI_Offset mpifo,offsetFromHeader,headerSize, currentFileSize;
int performEstimate; // switch for write_data and write_header methods to use for gathering data and detemining filesize for preallocation vs actually writing the data
char *filecurrent; // name of file for this round (with % and * replaced)
#if defined(_OPENMP)
int convert_string_omp(int, double *); // multithreaded version of convert_string
#endif
virtual void openfile();
virtual void write_header(bigint);
virtual void write();
virtual void write_data(int, double *);
virtual void init_style();
typedef void (DumpXYZMPIIO::*FnPtrData)(int, double *);
FnPtrData write_choice; // ptr to write data functions
void write_string(int, double *);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Cannot open dump file %s
UNDOCUMENTED
E: Too much per-proc info for dump
UNDOCUMENTED
U: No dump custom arguments specified
The dump custom command requires that atom quantities be specified to
output to dump file.
U: Invalid attribute in dump custom command
Self-explantory.
U: Dump_modify format string is too short
There are more fields to be dumped in a line of output than
your format string specifies.
U: Could not find dump custom compute ID
The compute ID needed by dump custom to compute a per-atom quantity
does not exist.
U: Could not find dump custom fix ID
Self-explanatory.
U: Dump custom and fix not computed at compatible times
The fix must produce per-atom quantities on timesteps that dump custom
needs them.
U: Could not find dump custom variable name
Self-explanatory.
U: Region ID for dump custom does not exist
Self-explanatory.
U: Threshhold for an atom property that isn't allocated
A dump threshhold has been requested on a quantity that is
not defined by the atom style used in this simulation.
U: Dumping an atom property that isn't allocated
The chosen atom style does not define the per-atom quantity being
dumped.
U: Dumping an atom quantity that isn't allocated
Only per-atom quantities that are defined for the atom style being
used are allowed.
U: Dump custom compute does not compute per-atom info
Self-explanatory.
U: Dump custom compute does not calculate per-atom vector
Self-explanatory.
U: \n
UNDOCUMENTED
U: Dump custom compute vector is accessed out-of-range
Self-explanatory.
U: Dump custom fix does not compute per-atom info
Self-explanatory.
U: Dump custom fix does not compute per-atom vector
Self-explanatory.
U: Dump custom fix does not compute per-atom array
Self-explanatory.
U: Dump custom fix vector is accessed out-of-range
Self-explanatory.
U: Dump custom variable is not atom-style variable
Only atom-style variables generate per-atom quantities, needed for
dump output.
U: 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.
U: Dump_modify region ID does not exist
Self-explanatory.
U: Dump modify element names do not match atom types
Number of element names must equal number of atom types.
U: Invalid attribute in dump modify command
Self-explantory.
U: Could not find dump modify compute ID
Self-explanatory.
U: Dump modify compute ID does not compute per-atom info
Self-explanatory.
U: Dump modify compute ID does not compute per-atom vector
Self-explanatory.
U: Dump modify compute ID does not compute per-atom array
Self-explanatory.
U: Dump modify compute ID vector is not large enough
Self-explanatory.
U: Could not find dump modify fix ID
Self-explanatory.
U: Dump modify fix ID does not compute per-atom info
Self-explanatory.
U: Dump modify fix ID does not compute per-atom vector
Self-explanatory.
U: Dump modify fix ID does not compute per-atom array
Self-explanatory.
U: Dump modify fix ID vector is not large enough
Self-explanatory.
U: Could not find dump modify variable name
Self-explanatory.
U: Dump modify variable is not atom-style variable
Self-explanatory.
U: Invalid dump_modify threshhold operator
Operator keyword used for threshold specification in not recognized.
U: Dump custom compute does not calculate per-atom array
Self-explanatory.
*/
c4science · Help