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dump_xyz_mpiio.h
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Fri, Jun 7, 01:56

dump_xyz_mpiio.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.
------------------------------------------------------------------------- */
#ifdef DUMP_CLASS
DumpStyle(xyz/mpiio,DumpXYZMPIIO)
#else
#ifndef LMP_DUMP_XYZ_MPIIO_H
#define LMP_DUMP_XYZ_MPIIO_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
The output file for the dump command cannot be opened. Check that the
path and name are correct.
E: Too much per-proc info for dump
Number of local atoms times number of columns must fit in a 32-bit
integer for dump.
*/

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