2017-09-20 06:27:25 +08:00
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This directory contains links to the LATTE library which is required
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to use the LATTE package and its fix latte command in a LAMMPS input
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script.
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2016-11-10 04:48:11 +08:00
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2017-09-20 06:27:25 +08:00
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Information about the LATTE DFTB code can be found at:
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https://github.com/lanl/LATTE
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2016-11-10 04:48:11 +08:00
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2016-11-15 07:11:12 +08:00
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The LATTE development effort is led by Marc Cawkwell and
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Anders Niklasson at Los Alamos National Laboratory.
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2016-11-10 04:48:11 +08:00
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2017-09-20 06:27:25 +08:00
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You can type "make lib-latte" from the src directory to see help on
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how to download and build this library via make commands, or you can
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do the same thing by typing "python Install.py" 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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2016-11-15 07:11:12 +08:00
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2017-09-20 06:27:25 +08:00
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-----------------
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2016-11-15 07:11:12 +08:00
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2017-09-20 06:27:25 +08:00
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Instructions:
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2016-11-15 07:11:12 +08:00
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2017-09-20 06:27:25 +08:00
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1. Download or clone the LATTE source code from
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https://github.com/lanl/LATTE. If you download a zipfile
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or tarball, unpack the tarball either in this /lib/latte
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directory or somewhere else on your system.
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2016-11-10 04:48:11 +08:00
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2017-09-20 06:27:25 +08:00
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2. Modify the makefile.CHOICES according to your system architecture
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and compilers. Check that the MAKELIB flag is ON in makefile.CHOICES
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and finally, build the code via the make command
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% make
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2016-11-10 04:48:11 +08:00
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2018-01-05 09:43:53 +08:00
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3. Create three symbolic links in this dir (lib/latte)
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2017-09-20 06:27:25 +08:00
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E.g if you built LATTE in this dir:
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% ln -s ./LATTE-master/src includelink
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% ln -s ./LATTE-master liblink
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2018-01-05 09:43:53 +08:00
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% ln -s ./LATTE-master/src/latte_c_bind.o filelink.o
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2016-11-10 04:48:11 +08:00
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2017-09-20 06:27:25 +08:00
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4. Choose a Makefile.lammps.* file appropriate for your compiler
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2018-01-05 09:43:53 +08:00
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(GNU gfortran with external BLAS, GNU gfortran with local liblinalg,
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or Intel ifort with MKL) and copy it to Makefile.lammps.
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2017-09-20 06:27:25 +08:00
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Note that you may need to edit Makefile.lammps for paths
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and compiler options appropriate to your system.
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2016-11-10 04:48:11 +08:00
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2017-09-20 06:27:25 +08:00
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-----------------
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When these steps are complete you can build LAMMPS
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with the LATTE package installed:
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% cd lammps/src
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% make yes-latte
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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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2018-01-05 09:43:53 +08:00
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"includelink" and "liblink" and "filelink.o" symbolic links will be
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lost and you will need to re-create them (step 3). If you built LATTE
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in this directory (as opposed to somewhere else on your system), you
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will also need to repeat steps 1,2,4.
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