README
1AWPMD (Antisymmetrized Wave Packet Molecular Dynamics) library
2
3Ilya Valuev, Igor Morozov, JIHT RAS
4valuev at physik.hu-berlin.de
5June 2011
6
7This is version 0.9 of the AWPMD library taken from JIHT GridMD project.
8It contains interface to calculate electronic and electron-ion Hamiltonian,
9norm matrix and forces for AWPMD method.
10
11AWPMD is an open source program distributed under the terms
12of wxWidgets Library License (see license directory for details).
13
14-------------------------------------------------
15
16This directory has source files to build a library that LAMMPS
17links against when using the AWPMD package.
18
19This library must be built with a C++ compiler, before LAMMPS is
20built, so LAMMPS can link against it.
21
22You can type "make lib-awpmd" from the src directory to see help on
23how to build this library via make commands, or you can do the same
24thing by typing "python Install.py" from within this directory, or you
25can do it manually by following the instructions below.
26
27Build the library using one of the provided Makefile.* files or create
28your own, specific to your compiler and system. For example:
29
30make -f Makefile.g++
31
32Note that this library makes MPI calls, so you must build it with the
33same MPI library that is used to build LAMMPS, i.e. as specified by
34settings in the lammps/src/MAKE/Makefile.machine file you are using.
35
36When you are done building this library, two files should
37exist in this directory:
38
39libawpmd.a the library LAMMPS will link against
40Makefile.lammps settings the LAMMPS Makefile will import
41
42Makefile.lammps is created by the make command, by copying one of the
43Makefile.lammps.* files. See the EXTRAMAKE setting at the top of the
44Makefile.* files.
45
46IMPORTANT: You must examine the final Makefile.lammps to insure it is
47correct for your system, else the LAMMPS build will likely fail.
48
49Makefile.lammps has settings for 3 variables:
50
51user-awpmd_SYSINC = leave blank for this package
52user-awpmd_SYSLIB = BLAS and LAPACK libraries needed by this package
53user-awpmd_SYSPATH = path(s) to where those libraries are
54
55You have 3 choices for these settings:
56
57a) If the 2 libraries are already installed on your system, the
58settings in Makefile.lammps.installed should work.
59
60b) If they are not, you can install them yourself, and specify the
61appropriate settings accordingly in a Makefile.lammps.* file
62and set the EXTRAMAKE setting in Makefile.* to that file.
63
64c) Use the minimalist version of these libraries provided with LAMMPS
65in lib/linalg, by using Makefile.lammps.linalg. In this case you also
66need to build the library in lib/linalg; see the lib/linalg/README
67file for more details.
68