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.

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.

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 several choices for these settings:

If the 2 libraries are already installed on your system, the settings in Makefile.lammps.installed should work.

If they are not, you can install them yourself, and speficy the appropriate settings accordingly.

If you want to use the minimalist version of these libraries provided with LAMMPS in lib/linalg, then the settings in Makefile.lammps.linalg should work. Note that in this case you also need to build the linear-algebra in lib/linalg; see the lib/linalg/README for more details.