forked from lijiext/lammps
54 lines
1.6 KiB
Plaintext
54 lines
1.6 KiB
Plaintext
This directory has source files to build a library that LAMMPS
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links against when using the AWPMD package.
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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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libawpmd.a the library LAMMPS will link against
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Makefile.lammps settings the LAMMPS Makefile will import
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The latter file will have settings like this (can be omitted if blank):
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user-awpmd_SYSINC =
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user-awpmd_SYSLIB = -lblas -llapack
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user-awpmd_SYSPATH =
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SYSINC is for settings needed to compile LAMMPS source files
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SYSLIB is for additional system libraries needed by this package
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SYSPATH is the path(s) to where those libraries are
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You must insure these settings are correct for your system, else
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the LAMMPS build will likely fail.
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-------------------------------------------------------------------------
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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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--------------
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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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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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Build the library using one of the provided Makefiles or creating your
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own, specific to your compiler and system. For example:
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make -f Makefile.openmpi++
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If the build is successful, you should end up with a libawpmd.a file.
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--------------
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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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