README
1This directory contains links to the LATTE library which is required
2to use the LATTE package and its fix latte command in a LAMMPS input
3script.
4
5Information about the LATTE DFTB code can be found at:
6https://github.com/lanl/LATTE
7
8The LATTE development effort is led by Marc Cawkwell and
9Anders Niklasson at Los Alamos National Laboratory.
10
11You can type "make lib-latte" from the src directory to see help on
12how to download and build this library via make commands, or you can
13do the same thing by typing "python Install.py" from within this
14directory, or you can do it manually by following the instructions
15below.
16
17-----------------
18
19Instructions:
20
211. Download or clone the LATTE source code from
22 https://github.com/lanl/LATTE. If you download a zipfile
23 or tarball, unpack the tarball either in this /lib/latte
24 directory or somewhere else on your system.
25
262. Modify the makefile.CHOICES according to your system architecture
27 and compilers. Check that the MAKELIB flag is ON in makefile.CHOICES
28 and finally, build the code via the make command
29 % make
30
313. Create three symbolic links in this dir (lib/latte)
32 E.g if you built LATTE in this dir:
33 % ln -s ./LATTE-master/src includelink
34 % ln -s ./LATTE-master liblink
35 % ln -s ./LATTE-master/src/latte_c_bind.o filelink.o
36
374. Choose a Makefile.lammps.* file appropriate for your compiler
38 (GNU gfortran with external BLAS, GNU gfortran with local liblinalg,
39 or Intel ifort with MKL) and copy it to Makefile.lammps.
40 Note that you may need to edit Makefile.lammps for paths
41 and compiler options appropriate to your system.
42
43-----------------
44
45When these steps are complete you can build LAMMPS
46with the LATTE package installed:
47
48% cd lammps/src
49% make yes-latte
50% make g++ (or whatever target you wish)
51
52Note that if you download and unpack a new LAMMPS tarball, the
53"includelink" and "liblink" and "filelink.o" symbolic links will be
54lost and you will need to re-create them (step 3). If you built LATTE
55in this directory (as opposed to somewhere else on your system), you
56will also need to repeat steps 1,2,4.
57