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AWPMD (Antisymmetrized Wave Packet Molecular Dynamics) library
Ilya Valuev, Igor Morozov, JIHT RAS
valuev at physik.hu-berlin.de
June 2011
This is version 0.9 of the AWPMD library taken from JIHT GridMD project.
It contains interface to calculate electronic and electron-ion Hamiltonian,
norm matrix and forces for AWPMD method.
AWPMD is an open source program distributed under the terms
of wxWidgets Library License (see license directory for details).
-------------------------------------------------
This directory has source files to build a library that LAMMPS
links against when using the USER-AWPMD package.
This library must be built with a C++ compiler, before LAMMPS is
built, so LAMMPS can link against it.
You can type "make lib-awpmd" from the src directory to see help on
how to build this library via make commands, or you can do the same
thing by typing "python Install.py" from within this directory, or you
can do it manually by following the instructions below.
Build the library using one of the provided Makefile.* files or create
your own, specific to your compiler and system. For example:
make -f Makefile.g++
Note that this library makes MPI calls, so you must build it with the
same MPI library that is used to build LAMMPS, i.e. as specified by
settings in the lammps/src/MAKE/Makefile.machine file you are using.
When you are done building this library, two files should
exist in this directory:
libawpmd.a the library LAMMPS will link against
Makefile.lammps settings the LAMMPS Makefile will import
Makefile.lammps is created by the make command, by copying one of the
Makefile.lammps.* files. See the EXTRAMAKE setting at the top of the
Makefile.* files.
IMPORTANT: You must examine the final Makefile.lammps to insure it is
correct for your system, else the LAMMPS build will likely fail.
Makefile.lammps has settings for 3 variables:
user-awpmd_SYSINC = leave blank for this package
user-awpmd_SYSLIB = BLAS and LAPACK libraries needed by this package
user-awpmd_SYSPATH = path(s) to where those libraries are
You have 3 choices for these settings:
a) If the 2 libraries are already installed on your system, the
settings in Makefile.lammps.installed should work.
b) If they are not, you can install them yourself, and specify the
appropriate settings accordingly in a Makefile.lammps.* file
and set the EXTRAMAKE setting in Makefile.* to that file.
c) Use the minimalist version of these libraries provided with LAMMPS
in lib/linalg, by using Makefile.lammps.linalg. In this case you also
need to build the library in lib/linalg; see the lib/linalg/README
file for more details.
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