forked from lijiext/lammps
60 lines
2.1 KiB
Plaintext
60 lines
2.1 KiB
Plaintext
This directory has source files to build a library that LAMMPS
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links against when using the USER-ATC package.
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When you are done building this library, two files should
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exist in this directory:
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libatc.a the library LAMMPS will link against
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Makefile.lammps settings the LAMMPS Makefile will import
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The latter file will have settings like this (can be omitted if blank):
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user-atc_SYSINC =
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user-atc_SYSLIB = -lblas -llapack
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user-atc_SYSPATH =
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SYSINC is for settings needed to compile LAMMPS source files
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SYSLIB is for additional system libraries needed by this package
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SYSPATH is the path(s) to where those libraries are
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You must insure these settings are correct for your system, else
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the LAMMPS build will likely fail.
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Note that there is a lib/linalg directory which has the BLAS and
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LAPACK files needed by the USER-ATC package. If you don't have BLAS
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and LAPACK on your system, you can build the pseudo-library in the
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linalg directory, and point to that with the SYSLIB and SYSPATH
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variables discussed above.
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-------------------------------------------------------------------------
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ATC (Atom To Continuum methods)
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Reese Jones, Jeremy Templeton, Jonathan Zimmerman (Sandia National Labs)
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rjones, jatempl, jzimmer at sandia.gov
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September 2009
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--------------
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This is version 1.0 of the ATC library, which provides continuum field
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estimation and molecular dynamics-finite element coupling methods.
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This library must be built with a C++ compiler, before LAMMPS is
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built, so LAMMPS can link against it.
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Build the library using one of the provided Makefiles or creating your
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own, specific to your compiler and system. For example:
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make -f Makefile.g++
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Note that the ATC library makes MPI calls, so you must build it with
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the same MPI library that is used to build LAMMPS, e.g. as specified
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by settings in the lammps/src/MAKE/Makefile.foo file.
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If the build is successful, you should end up with a libatc.a file.
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When you build LAMMPS with this library, you must insure that the
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settings in the lo-level Makefile (in lammps/src/MAKE) are correct for
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user-atc-SYSLIB and user-atc_SYSLIBPATH, so the the appropriate BLAS
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and LAPACK libraries on your system can be linked against.
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