forked from lijiext/lammps
70 lines
3.5 KiB
C
70 lines
3.5 KiB
C
#define PORTABLECOMMENTFLAG
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#ifndef PORTABLECOMMENTFLAG
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// This is just a way to have portable comments
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// for both C++ and FORTRAN preprocessing.
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/* ///:EOH~ */
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/* */
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/* This file contains array dimension parameters for all the main */
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/* ReaxFF data structures, some of which need to be directly accessed */
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/* by Grasp C++ functions. If they are set too small, the calculation */
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/* will run out of allocated memory. If they are set too big, the machine */
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/* will not be able to allocate enough memory. */
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/* */
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/* NNEIGHMAXDEF = Max number of neighbors / NATDEF */
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/* NATDEF = Max number of atoms */
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/* NATTOTDEF = Max number of global atoms */
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/* NSORTDEF = Max number of atom types */
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/* MBONDDEF = Max number of bonds connected to one atom */
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/* NAVIBDEF = for 2nd derivatives */
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/* NBOTYMDEF = Max number of bond types */
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/* NVATYMDEF = Max number of valency angle types */
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/* NTOTYMDEF = Max number of torsion angle types */
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/* NHBTYMDEF = Max number of hydrogen bond types */
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/* NODMTYMDEF = Max number of off-diagonal Morse types */
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/* NBOALLMAXDEF = Max number of all bonds */
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/* NBOMAXDEF = Max number of bonds */
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/* NHBMAXDEF = Max number of hydrogen bonds */
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/* NVAMAXDEF = Max number of valency angles */
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/* NOPMAXDEF = Max number of out of plane angles */
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/* NTOMAXDEF = Max number of torsion angles */
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/* NPAMAXDEF = Max number of general parameters in force field */
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/* NMOLMAXDEF = Max number of molecules in system */
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/* NMOLSETDEF = Max number of molecules in training set */
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/* MRESTRADEF = Max number of restraints */
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/* MTREGDEF = Max number of temperature regimes */
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/* MTZONEDEF = Max number of temperature zones */
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/* MVREGDEF = Max number of volume regimes */
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/* MVZONEDEF = Max number of volume zones */
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/* MEREGDEF = Max number of electric field regimes */
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/* MEZONEDEF = Max number of electric field zones */
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#endif
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#define NNEIGHMAXDEF 200
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#define NATDEF 50000
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#define NATTOTDEF 1
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#define NSORTDEF 20
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#define MBONDDEF 20
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#define NAVIBDEF 50
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#define NBOTYMDEF 200
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#define NVATYMDEF 200
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#define NTOTYMDEF 200
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#define NHBTYMDEF 200
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#define NODMTYMDEF 20
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#define NBOALLMAXDEF 180000
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#define NBOMAXDEF 90000
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#define NHBMAXDEF 400000
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#define NVAMAXDEF 300000
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#define NOPMAXDEF 00010
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#define NTOMAXDEF 200000
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#define NPAMAXDEF 50
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#define NMOLMAXDEF 2000
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#define NMOLSETDEF 1500
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#define MRESTRADEF 100
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#define MTREGDEF 100
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#define MTZONEDEF 5
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#define MVREGDEF 100
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#define MVZONEDEF 6
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#define MEREGDEF 100
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#define MEZONEDEF 3
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