forked from lijiext/lammps
70 lines
2.8 KiB
Plaintext
Executable File
70 lines
2.8 KiB
Plaintext
Executable File
This directory contains links to the Multi-scale Coarse-graining
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(MS-CG) library which is required to use the MSCG package and its fix
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command in a LAMMPS input script.
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The MS-CG library is available at
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https://github.com/uchicago-voth/MSCG-release and was developed by
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Jacob Wagner in Greg Voth's group at the University of Chicago.
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This library requires a the GNU scientific library (GSL v 2.1+).
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You can type "make lib-mscg" from the src directory to see help on how
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to download and build this library via make commands, or you can do
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the same thing by typing "python Install.py -m <machine>" from within this
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directory, or you can do it manually by following the instructions
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below.
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-----------------
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You must perform the following steps yourself.
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1. Download MS-CG at https://github.com/uchicago-voth/MSCG-release
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either as a tarball or via SVN, and unpack the tarball either in
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this lib/mscg directory or somewhere else on your system.
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2. Ensure that you have GSL installed and a compiler with support for C++11.
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3. Compile MS-CG from within its home directory using your makefile of choice:
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% make -f Makefile.<machine> libmscg.a
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It is recommended that you start with Makefile.g++_simple for
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most machines. There are also two Makefile with settings matching
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the "mpi" and "serial" makefiles in the main LAMMPS folder.
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4. There is no need to install MS-CG system-wide if you only wish
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to use it from LAMMPS.
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5. Create two soft links in this dir (lib/mscg) to the MS-CG src
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directory. E.g if you built MS-CG in this dir:
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% ln -s src includelink
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% ln -s src liblink
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These links could instead be set to the include and lib
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directories created by a MS-CG install, e.g.
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% ln -s /usr/local/include includelink
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% ln -s /usr/local/lib liblink
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6. Copy a suitable Makefile.lammps.<machine> to Makefile.lammps or
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copy Makefile.lammps.default to Makefile.lammps and edit as needed.
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-----------------
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When these steps are complete you can build LAMMPS with the MS-CG
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package installed:
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% cd lammps/src
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% make yes-USER-MSCG
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% make g++ (or whatever target you wish)
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Note that if you download and unpack a new LAMMPS tarball, the
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"includelink" and "liblink" files will be lost and you will need to
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re-create them (step 4). If you built MS-CG in this directory (as
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opposed to somewhere else on your system) and did not install it
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somewhere else, you will also need to repeat steps 1,2,3.
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The Makefile.lammps file in this directory is there for compatibility
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with the way other libraries under the lib dir are linked with by
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LAMMPS. MS-CG requires the GSL and LAPACK libraries as listed in
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Makefile.lammps. If they are not in default locations where your
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LD_LIBRARY_PATH environment settings can find them, then you should
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add the approrpriate -L paths to the mscg_SYSPATH variable in
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Makefile.lammps.
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