forked from lijiext/lammps
68 lines
2.6 KiB
Plaintext
68 lines
2.6 KiB
Plaintext
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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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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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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You can type "make lib-awpmd" from the src directory to see help on
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how to build this library via make commands, or you can do the same
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thing by typing "python Install.py" from within this directory, or you
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can do it manually by following the instructions below.
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Build the library using one of the provided Makefile.* files or create
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your own, specific to your compiler and system. For example:
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make -f Makefile.g++
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Note that this library makes MPI calls, so you must build it with the
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same MPI library that is used to build LAMMPS, i.e. as specified by
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settings in the lammps/src/MAKE/Makefile.machine file you are using.
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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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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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IMPORTANT: You must examine the final Makefile.lammps to insure it is
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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 3 choices for these settings:
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a) If the 2 libraries are already installed on your system, the
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settings in Makefile.lammps.installed should work.
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b) If they are not, you can install them yourself, and specify the
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appropriate settings accordingly in a Makefile.lammps.* file
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and set the EXTRAMAKE setting in Makefile.* to that file.
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c) Use the minimalist version of these libraries provided with LAMMPS
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in lib/linalg, by using Makefile.lammps.linalg. In this case you also
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need to build the library in lib/linalg; see the lib/linalg/README
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file for more details.
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