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lammps/lib/reax/reax_defs.h
b5a1ba9bfadelammm-master-deprecated

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reax_defs.h
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#define PORTABLECOMMENTFLAG
#ifndef PORTABLECOMMENTFLAG
// This is just a way to have portable comments
// for both C++ and FORTRAN preprocessing.
/* ///:EOH~ */
/* */
/* This file contains array dimension parameters for all the main */
/* ReaxFF data structures, some of which need to be directly accessed */
/* by Grasp C++ functions. If they are set too small, the calculation */
/* will run out of allocated memory. If they are set too big, the machine */
/* will not be able to allocate enough memory. */
/* */
/* NNEIGHMAXDEF = Max number of neighbors / NATDEF */
/* NATDEF = Max number of atoms */
/* NATTOTDEF = Max number of global atoms */
/* NSORTDEF = Max number of atom types */
/* MBONDDEF = Max number of bonds connected to one atom */
/* NAVIBDEF = for 2nd derivatives */
/* NBOTYMDEF = Max number of bond types */
/* NVATYMDEF = Max number of valency angle types */
/* NTOTYMDEF = Max number of torsion angle types */
/* NHBTYMDEF = Max number of hydrogen bond types */
/* NODMTYMDEF = Max number of off-diagonal Morse types */
/* NBOALLMAXDEF = Max number of all bonds */
/* NBOMAXDEF = Max number of bonds */
/* NHBMAXDEF = Max number of hydrogen bonds */
/* NVAMAXDEF = Max number of valency angles */
/* NOPMAXDEF = Max number of out of plane angles */
/* NTOMAXDEF = Max number of torsion angles */
/* NPAMAXDEF = Max number of general parameters in force field */
/* NMOLMAXDEF = Max number of molecules in system */
/* NMOLSETDEF = Max number of molecules in training set */
/* MRESTRADEF = Max number of restraints */
/* MTREGDEF = Max number of temperature regimes */
/* MTZONEDEF = Max number of temperature zones */
/* MVREGDEF = Max number of volume regimes */
/* MVZONEDEF = Max number of volume zones */
/* MEREGDEF = Max number of electric field regimes */
/* MEZONEDEF = Max number of electric field zones */
#endif
#define NNEIGHMAXDEF 120
#define NATDEF 40000
#define NATTOTDEF 39744
#define NSORTDEF 20
#define MBONDDEF 20
#define NAVIBDEF 50
#define NBOTYMDEF 200
#define NVATYMDEF 200
#define NTOTYMDEF 200
#define NHBTYMDEF 200
#define NODMTYMDEF 20
#define NBOALLMAXDEF 180000
#define NBOMAXDEF 90000
#define NHBMAXDEF 400000
#define NVAMAXDEF 300000
#define NOPMAXDEF 00010
#define NTOMAXDEF 65000
#define NPAMAXDEF 50
#define NMOLMAXDEF 2000
#define NMOLSETDEF 1500
#define MRESTRADEF 100
#define MTREGDEF 100
#define MTZONEDEF 5
#define MVREGDEF 100
#define MVZONEDEF 6
#define MEREGDEF 100
#define MEZONEDEF 3
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