forked from lijiext/lammps
84 lines
2.9 KiB
Plaintext
84 lines
2.9 KiB
Plaintext
QUIP library
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Albert Bartok-Partay
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apbartok at gmail dot com
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2014
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This library provides a plug-in for calling QUIP potentials from
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LAMMPS. The QUIP package should be built separately, and then the
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resulting libraries can be linked to the LAMMPS code. In case of some
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potentials, such as BOP or GAP, third-party packages are needed, which
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must be downloaded and compiled separately. NB: although GAP has to be
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downloaded separately as it is licensed under a different license
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agreement, it is compiled together with the rest of QUIP.
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Building LAMMPS with QUIP support:
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1) Building QUIP
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1.1) Obtaining QUIP
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The most current release of QUIP can be obtained from github:
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$ git clone https://github.com/libAtoms/QUIP.git QUIP
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If GAP is needed, it may be downloaded from the `Software' section of
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libatoms.org, after accepting the terms and conditions of the Academic
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License Agreement. Extract the tarball under the /path/to/QUIP/src/ directory.
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1.2) Building QUIP
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There is a README file in the top-level QUIP directory, but here are
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the main steps.
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The arch directory contains a selection of machine- and
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compiler-specific makefiles,
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e.g. Makefile.linux_x86_64_gfortran. Decide which one is most
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appropriate for your system, and edit if necessary. The configuring
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step will use the makefile based on the QUIP_ARCH environment
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variable, i.e. Makefile.${QUIP_ARCH}. The script will create a build
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directory, build/${QUIP_ARCH}, and all the building will happen
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there. First it will ask you some questions about where you keep
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libraries and other stuff.
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If you don't use something it is asking for, just leave it blank. NB
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make sure to answer `y' to `Do you want to compile with GAP prediction
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support ? [y/n]'. The answers will be stored in Makefile.inc in the
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build/${QUIP_ARCH} directory, and you can edit them later (e.g. to
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change optimisation or debug options). Note that the default state is
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usually with rather heavy debugging on, including bounds checking,
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which makes the code quite slow. The make command has to be executed
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from the top-level directory. Making `libquip' ensures all the
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necessary libraries will be built.
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for example:
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$ cd QUIP
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$ export QUIP_ROOT=/path/to/QUIP
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$ export QUIP_ARCH=linux_x86_64_gfortran
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$ make config
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$ make libquip
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Optionally, do
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$ make test
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to run a test suite.
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2) Building LAMMPS
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LAMMPS is now shipped with the interface necessary to use QUIP potentials, but
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it should be enabled first. Enter the LAMMPS directory:
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$ cd LAMMPS
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$ cd src
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$ make yes-user-quip
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2.2) Build LAMMPS according to the instructions on the LAMMPS website.
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3) There are two example sets in examples/USER/quip:
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- a set of input files to compute the energy of an 8-atom cubic
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diamond cell of silicon with the Stillinger-Weber potential. Use
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this to benchmark that the interface is working correctly.
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- a set of input files to demonstrate how GAP potentials are specified
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in a LAMMPS input file to run a short MD.
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