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).