2009-02-07 00:39:43 +08:00
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ReaxFF library
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Aidan Thompson, Sandia National Labs
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athomps at sandia.gov
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Jan 2008
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--------------
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This library is an implementation of the ReaxFF potential,
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specifically designed to work with LAMMPS. It is derived from Adri van
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Duin's original serial code, with intervening incarnations in CMDF and
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GRASP.
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This library can be built with any decent Fortran compiler, before
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LAMMPS is built, so LAMMPS can link against it. The compiler must
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produce object files compatible with the LAMMPS C++ compiler. If not,
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the LAMMPS build will fail during linking.
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Build the library using one of the provided Makefiles or create your
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own, specific to your compiler and system. For example:
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make -f Makefile.g95
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If the build is successful, you should end up with a libreax.a file.
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Note that the include file reax_defs.h is used by both the ReaxFF
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library source files and the LAMMPS pair_reax.cpp source file (from
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module REAX). It contains dimensions of statically-allocated arrays
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created by the ReaxFF library. The size of these arrays must be set
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small enough to avoid exceeding the available machine memory, and
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2009-02-13 00:09:50 +08:00
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large enough to fit the actual data generated by ReaxFF. If you change
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the values in reax_defs.h, you must first rebuild the library and then
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rebuild LAMMPS.
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