2011-06-14 06:22:33 +08:00
|
|
|
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.
|
|
|
|
|
|
2013-05-31 01:54:44 +08:00
|
|
|
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.
|
2011-06-14 06:22:33 +08:00
|
|
|
|
|
|
|
|
This library must be built with a C++ compiler, before LAMMPS is
|
|
|
|
|
built, so LAMMPS can link against it.
|
|
|
|
|
|
2013-05-31 03:18:38 +08:00
|
|
|
Build the library using one of the provided Makefile.* files or create
|
|
|
|
|
your own, specific to your compiler and system. For example:
|
2011-06-14 06:22:33 +08:00
|
|
|
|
2013-05-31 01:54:44 +08:00
|
|
|
make -f Makefile.g++
|
2011-06-14 06:22:33 +08:00
|
|
|
|
2013-05-31 03:18:38 +08:00
|
|
|
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.
|
|
|
|
|
|
2013-05-31 01:54:44 +08:00
|
|
|
When you are done building this library, two files should
|
|
|
|
|
exist in this directory:
|
2011-06-14 06:22:33 +08:00
|
|
|
|
2013-05-31 01:54:44 +08:00
|
|
|
libawpmd.a the library LAMMPS will link against
|
|
|
|
|
Makefile.lammps settings the LAMMPS Makefile will import
|
2011-06-14 06:22:33 +08:00
|
|
|
|
2013-05-31 01:54:44 +08:00
|
|
|
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.
|
|
|
|
|
|
2013-05-31 03:18:38 +08:00
|
|
|
IMPORTANT: You must examine the final Makefile.lammps to insure it is
|
|
|
|
|
correct for your system, else the LAMMPS build will likely fail.
|
2013-05-31 01:54:44 +08:00
|
|
|
|
|
|
|
|
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.
|
|
|
|
|
|
2013-05-31 03:18:38 +08:00
|
|
|
If they are not, you can install them yourself, and speficy the
|
|
|
|
|
appropriate settings accordingly.
|
2011-06-14 06:22:33 +08:00
|
|
|
|
2013-05-31 03:18:38 +08:00
|
|
|
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.
|
