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lammps/lib/awpmd/README
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This directory has source files to build a library that LAMMPS
links against when using the AWPMD package.
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
The latter file will have settings like this (can be omitted if blank):
user-awpmd_SYSINC =
user-awpmd_SYSLIB = -lblas -llapack
user-awpmd_SYSPATH =
SYSINC is for settings needed to compile LAMMPS source files
SYSLIB is for additional system libraries needed by this package
SYSPATH is the path(s) to where those libraries are
You must insure these settings are correct for your system, else
the LAMMPS build will likely fail.
-------------------------------------------------------------------------
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.
This library must be built with a C++ compiler, before LAMMPS is
built, so LAMMPS can link against it.
Build the library using one of the provided Makefiles or creating your
own, specific to your compiler and system. For example:
make -f Makefile.openmpi++
If the build is successful, you should end up with a libawpmd.a file.
--------------
AWPMD is an open source program distributed under the terms
of wxWidgets Library License (see license directory for details).
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