forked from lijiext/lammps
65 lines
2.4 KiB
Plaintext
65 lines
2.4 KiB
Plaintext
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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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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-------------------------------------------------
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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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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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You can type "make lib-atc" from the src directory to see help on how
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to build this library via make commands, or you can do the same thing
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by typing "python Install.py" from within this directory, or you can
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do it manually by following the instructions below.
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Build the library using one of the provided Makefile.* files or create
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your 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, i.e. as specified
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by settings in the lammps/src/MAKE/Makefile.machine file you are
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using.
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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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Makefile.lammps is created by the make command, by copying one of the
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Makefile.lammps.* files. See the EXTRAMAKE setting at the top of the
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Makefile.* files.
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IMPORTANT: You must examine the final Makefile.lammps to insure it is
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correct for your system, else the LAMMPS build will likely fail.
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Makefile.lammps has settings for 3 variables:
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user-atc_SYSINC = leave blank for this package
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user-atc_SYSLIB = BLAS and LAPACK libraries needed by this package
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user-atc_SYSPATH = path(s) to where those libraries are
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You have 3 choices for these settings:
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a) If the 2 libraries are already installed on your system, the
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settings in Makefile.lammps.installed should work.
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b) If they are not, you can install them yourself, and specify the
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appropriate settings accordingly in a Makefile.lammps.* file
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and set the EXTRAMAKE setting in Makefile.* to that file.
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c) Use the minimalist version of these libraries provided with LAMMPS
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in lib/linalg, by using Makefile.lammps.linalg. In this case you also
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need to build the library in lib/linalg; see the lib/linalg/README
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file for more details.
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