Unverified Commit c021a2d1 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

multiple consistency improvements for restart files 

- make defines and enumerators automatically consistent by moving them to a shared header file
- change VERSION_NUMERIC to FORMAT_REVISION (and corresponding function names)
- new class member revision in ReadRestart class to allow backward compatibility
- step current FORMAT_REVISION to 1
- write the magic string a the end of each restart
- add a check, that skips to the end of a file and checks for the magic string and then returns
  but do this only if FORMAT_REVISION is 1 or larger for backward compatibility
parent 668feb22

src/read_restart.cpp

+47 −38
Original line number Diff line number Diff line
@@ -37,35 +37,9 @@ 
#include "error.h"

#include "utils.h"



using namespace LAMMPS_NS;

#include "lmp_restart.h"



// same as write_restart.cpp



#define MAGIC_STRING "LammpS RestartT"

#define ENDIAN 0x0001

#define ENDIANSWAP 0x1000

#define VERSION_NUMERIC 0



enum{VERSION,SMALLINT,TAGINT,BIGINT,

     UNITS,NTIMESTEP,DIMENSION,NPROCS,PROCGRID,

     NEWTON_PAIR,NEWTON_BOND,

     XPERIODIC,YPERIODIC,ZPERIODIC,BOUNDARY,

     ATOM_STYLE,NATOMS,NTYPES,

     NBONDS,NBONDTYPES,BOND_PER_ATOM,

     NANGLES,NANGLETYPES,ANGLE_PER_ATOM,

     NDIHEDRALS,NDIHEDRALTYPES,DIHEDRAL_PER_ATOM,

     NIMPROPERS,NIMPROPERTYPES,IMPROPER_PER_ATOM,

     TRICLINIC,BOXLO,BOXHI,XY,XZ,YZ,

     SPECIAL_LJ,SPECIAL_COUL,

     MASS,PAIR,BOND,ANGLE,DIHEDRAL,IMPROPER,

     MULTIPROC,MPIIO,PROCSPERFILE,PERPROC,

     IMAGEINT,BOUNDMIN,TIMESTEP,

     ATOM_ID,ATOM_MAP_STYLE,ATOM_MAP_USER,ATOM_SORTFREQ,ATOM_SORTBIN,

     COMM_MODE,COMM_CUTOFF,COMM_VEL,NO_PAIR,

     EXTRA_BOND_PER_ATOM,EXTRA_ANGLE_PER_ATOM,EXTRA_DIHEDRAL_PER_ATOM,

     EXTRA_IMPROPER_PER_ATOM,EXTRA_SPECIAL_PER_ATOM,ATOM_MAXSPECIAL};



#define LB_FACTOR 1.1

using namespace LAMMPS_NS;



/* ---------------------------------------------------------------------- */
@@ -146,15 +120,15 @@ void ReadRestart::command(int narg, char **arg) 
    if (multiproc) delete [] hfile;

  }



  // read magic string, endian flag, numeric version

  // read magic string, endian flag, format revision



  magic_string();

  endian();

  int incompatible = version_numeric();

  format_revision();



  // read header info which creates simulation box



  header(incompatible);

  header();

  domain->box_exist = 1;



  // problem setup using info from header
@@ -681,7 +655,7 @@ void ReadRestart::file_search(char *inpfile, char *outfile) 
   read header of restart file

------------------------------------------------------------------------- */



void ReadRestart::header(int incompatible)

void ReadRestart::header()

{

  int xperiodic(-1),yperiodic(-1),zperiodic(-1);
@@ -698,10 +672,20 @@ void ReadRestart::header(int incompatible) 
        if (screen) fprintf(screen,"  restart file = %s, LAMMPS = %s\n",

                            version,universe->version);

      }

      if (incompatible)

        error->all(FLERR,"Restart file incompatible with current version");

      delete [] version;



      // we have no forward compatibility, thus exit with error



      if (revision > FORMAT_REVISION)

        error->all(FLERR,"Restart file format revision incompatible "

                   "with current LAMMPS version");



      // warn when attempting to read older format revision



      if ((me == 0) && (revision < FORMAT_REVISION))

        error->warning(FLERR,"Old restart file format revision. "

                       "Switching to compatibility mode.");



    // check lmptype.h sizes, error if different



    } else if (flag == SMALLINT) {
@@ -1242,11 +1226,36 @@ void ReadRestart::endian() 
/* ----------------------------------------------------------------------

------------------------------------------------------------------------- */



int ReadRestart::version_numeric()

void ReadRestart::format_revision()

{

  revision = read_int();

}



/* ----------------------------------------------------------------------

------------------------------------------------------------------------- */



void ReadRestart::check_eof_magic()

{

  int vn = read_int();

  if (vn != VERSION_NUMERIC) return 1;

  return 0;

  // no check for revision 0 restart files

  if (revision < 1) return;



  int n = strlen(MAGIC_STRING) + 1;

  char *str = new char[n];



  // read magic string at end of file and restore file pointer



  if (me == 0) {

    long curpos = ftell(fp);

    fseek(fp,(long)-n,SEEK_END);

    fread(str,sizeof(char),n,fp);

    fseek(fp,curpos,SEEK_SET);

  }



  MPI_Bcast(str,n,MPI_CHAR,0,world);

  if (strcmp(str,MAGIC_STRING) != 0)

    error->all(FLERR,"Incomplete or corrupted LAMMPS restart file");



  delete [] str;

}



/* ----------------------------------------------------------------------

src/read_restart.h

+4 −2
Original line number Diff line number Diff line
@@ -37,6 +37,7 @@ class ReadRestart : protected Pointers { 
                             // 1 = restart file is parallel (multiple files)

  int multiproc_file;        // # of parallel files in restart

  int nprocs_file;           // total # of procs that wrote restart file

  int revision;              // revision number of the restart file format



  // MPI-IO values
@@ -46,13 +47,14 @@ class ReadRestart : protected Pointers { 
  MPI_Offset assignedChunkOffset,headerOffset;



  void file_search(char *, char *);

  void header(int);

  void header();

  void type_arrays();

  void force_fields();



  void magic_string();

  void endian();

  int version_numeric();

  void format_revision();

  void check_eof_magic();

  void file_layout();



  int read_int();

src/write_restart.cpp

+6 −27
Original line number Diff line number Diff line
@@ -36,33 +36,9 @@ 
#include "memory.h"

#include "error.h"



using namespace LAMMPS_NS;

#include "lmp_restart.h"



// same as read_restart.cpp



#define MAGIC_STRING "LammpS RestartT"

#define ENDIAN 0x0001

#define ENDIANSWAP 0x1000

#define VERSION_NUMERIC 0



enum{VERSION,SMALLINT,TAGINT,BIGINT,

     UNITS,NTIMESTEP,DIMENSION,NPROCS,PROCGRID,

     NEWTON_PAIR,NEWTON_BOND,

     XPERIODIC,YPERIODIC,ZPERIODIC,BOUNDARY,

     ATOM_STYLE,NATOMS,NTYPES,

     NBONDS,NBONDTYPES,BOND_PER_ATOM,

     NANGLES,NANGLETYPES,ANGLE_PER_ATOM,

     NDIHEDRALS,NDIHEDRALTYPES,DIHEDRAL_PER_ATOM,

     NIMPROPERS,NIMPROPERTYPES,IMPROPER_PER_ATOM,

     TRICLINIC,BOXLO,BOXHI,XY,XZ,YZ,

     SPECIAL_LJ,SPECIAL_COUL,

     MASS,PAIR,BOND,ANGLE,DIHEDRAL,IMPROPER,

     MULTIPROC,MPIIO,PROCSPERFILE,PERPROC,

     IMAGEINT,BOUNDMIN,TIMESTEP,

     ATOM_ID,ATOM_MAP_STYLE,ATOM_MAP_USER,ATOM_SORTFREQ,ATOM_SORTBIN,

     COMM_MODE,COMM_CUTOFF,COMM_VEL,NO_PAIR,

     EXTRA_BOND_PER_ATOM,EXTRA_ANGLE_PER_ATOM,EXTRA_DIHEDRAL_PER_ATOM,

     EXTRA_IMPROPER_PER_ATOM,EXTRA_SPECIAL_PER_ATOM,ATOM_MAXSPECIAL};

using namespace LAMMPS_NS;



/* ---------------------------------------------------------------------- */
@@ -319,6 +295,7 @@ void WriteRestart::write(char *file) 


  if (multiproc) {

    if (me == 0 && fp) {

      magic_string();

      fclose(fp);

      fp = NULL;

    }
@@ -401,6 +378,7 @@ void WriteRestart::write(char *file) 


  if (mpiioflag) {

    if (me == 0 && fp) {

      magic_string();

      fclose(fp);

      fp = NULL;

    }
@@ -430,6 +408,7 @@ void WriteRestart::write(char *file) 


        write_double_vec(PERPROC,recv_size,buf);

      }

      magic_string();

      fclose(fp);

      fp = NULL;
@@ -656,7 +635,7 @@ void WriteRestart::endian() 


void WriteRestart::version_numeric()

{

  int vn = VERSION_NUMERIC;

  int vn = FORMAT_REVISION;

  fwrite(&vn,sizeof(int),1,fp);

}

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