2011-06-14 06:22:33 +08:00
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AWPMD (Antisymmetrized Wave Packet Molecular Dynamics) library
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Ilya Valuev, Igor Morozov, JIHT RAS
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valuev at physik.hu-berlin.de
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June 2011
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This is version 0.9 of the AWPMD library taken from JIHT GridMD project.
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It contains interface to calculate electronic and electron-ion Hamiltonian,
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norm matrix and forces for AWPMD method.
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2013-05-31 01:54:44 +08:00
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AWPMD is an open source program distributed under the terms
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of wxWidgets Library License (see license directory for details).
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-------------------------------------------------
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This directory has source files to build a library that LAMMPS
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links against when using the USER-AWPMD package.
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2011-06-14 06:22:33 +08:00
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This library must be built with a C++ compiler, before LAMMPS is
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built, so LAMMPS can link against it.
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2013-05-31 01:54:44 +08:00
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Build the library using one of the provided Makefiles or create your
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2011-06-14 06:22:33 +08:00
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own, specific to your compiler and system. For example:
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2013-05-31 01:54:44 +08:00
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make -f Makefile.g++
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2011-06-14 06:22:33 +08:00
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2013-05-31 01:54:44 +08:00
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When you are done building this library, two files should
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exist in this directory:
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2011-06-14 06:22:33 +08:00
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2013-05-31 01:54:44 +08:00
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libawpmd.a the library LAMMPS will link against
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Makefile.lammps settings the LAMMPS Makefile will import
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2011-06-14 06:22:33 +08:00
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2013-05-31 01:54:44 +08:00
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Makefile.lammps is created by the make command, by copying one of the
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Makefile.lammps.* files. See the EXTRAMAKE setting at the top of the
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Makefile.* files.
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It is IMPORTANT that you examine the final Makefile.lammps to insure
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it is correct for your system, else the LAMMPS build will likely fail.
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Makefile.lammps has settings for 3 variables:
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user-awpmd_SYSINC = leave blank for this package
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user-awpmd_SYSLIB = BLAS and LAPACK libraries needed by this package
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user-awpmd_SYSPATH = path(s) to where those libraries are
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You have several choices for these settings:
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If the 2 libraries are already installed on your system, the settings
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in Makefile.lammps.installed should work.
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If they are not, you can install them yourself, and make
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the appropriate settings.
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2011-06-14 06:22:33 +08:00
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2013-05-31 01:54:44 +08:00
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If you want to use the version provided with LAMMPS in lib/linalg,
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then the settings in Makefile.lammps.linalg should work. Note that in
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this case you also need to build the linear-algebra in lib/linalg; see
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the lib/linalg/README for more details.
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2011-06-14 06:22:33 +08:00
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2013-05-31 01:54:44 +08:00
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You can leave these settings blank and specify them in your
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src/MAKE/Makefile.machine file instead. In this case you should edit
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the Makefile.* to use Makefile.lammps.empty when it creates
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Makefile.lammps.
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