lammps-sys 0.6.0

Generates bindings to LAMMPS' C interface (with optional builds from source)
Documentation 
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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(custom/mpiio,DumpCustomMPIIO)

#else

#ifndef LMP_DUMP_CUSTOM_MPIIO_H
#define LMP_DUMP_CUSTOM_MPIIO_H

#include "dump_custom.h"

namespace LAMMPS_NS {

class DumpCustomMPIIO : public DumpCustom {
 public:
  DumpCustomMPIIO(class LAMMPS *, int, char **);
  virtual ~DumpCustomMPIIO();

 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 (DumpCustomMPIIO::*FnPtrHeader)(bigint);
  FnPtrHeader header_choice;           // ptr to write header functions
  void header_binary(bigint);
  void header_binary_triclinic(bigint);
  void header_item(bigint);
  void header_item_triclinic(bigint);

  typedef void (DumpCustomMPIIO::*FnPtrData)(int, double *);
  FnPtrData write_choice;              // ptr to write data functions
  void write_binary(int, double *);
  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.

E: Dump_modify format line is too short

UNDOCUMENTED

E: Could not find dump custom compute ID

Self-explanatory.

E: Could not find dump custom fix ID

Self-explanatory.

E: Dump custom and fix not computed at compatible times

The fix must produce per-atom quantities on timesteps that dump custom
needs them.

E: Could not find dump custom variable name

Self-explanatory.

E: Region ID for dump custom does not exist

Self-explanatory.

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.

*/