54 lines
2.1 KiB
Plaintext
Executable File
54 lines
2.1 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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-----------------
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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. Compile MS-CG from within its home directory using your makefile choice:
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% make -f Makefile."name" libmscg.a
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3. There is no need to install MS-CG if you only wish
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to use it from LAMMPS.
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4. 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 mscgfm-master/src includelink
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% ln -s mscgfm-master/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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-----------------
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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, LAPACK, and BLAS libraries as listed
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in 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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