95 lines
2.3 KiB
Org Mode
95 lines
2.3 KiB
Org Mode
#+title: ATRIP: An MPI-asynchronous implementation of CCSD(T)
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#+PROPERTY: header-args+ :noweb yes :comments noweb :mkdirp t
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#+begin_export rst
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.. toctree::
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:maxdepth: 2
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atrip
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#+end_export
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* About this document
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You can find this project written as a literate program
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- [[https://alejandrogallo.github.io/atrip/atrip.html][Literate program]]
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or if you prefer reading the source code with Doxygen there is also a built
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of doxygen available:
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- [[https://alejandrogallo.github.io/atrip/doxygen/html/index.html][Doxygen]]
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* How to cite
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If you need to cite this algorithm
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before the proper paper is released please contact me.
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In the mean time the code has been used in
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[[https://aip.scitation.org/doi/10.1063/5.0074936][this publication]] and can therefore been cited.
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* Building
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Atrip uses autotools to build the system.
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Autotools works by first creating a =configure= script from
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a =configure.ac= file.
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Atrip should be built out of source, this means that
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you have to create a build directory other that the root
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directory, for instance in the =build/tutorial= directory
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#+begin_src sh :exports code
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mkdir -p build/tutorial/
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cd build/tutorial
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#+end_src
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First you have to build the =configure= script by doing
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#+begin_src sh :dir build/tutorial :exports code :results raw drawer
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../../bootstrap.sh
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#+end_src
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#+RESULTS:
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:results:
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Creating configure script
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Now you can build by doing
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mkdir build
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cd build
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../configure
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make extern
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make all
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:end:
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And then you can see the =configure= options
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#+begin_src sh :dir build/tutorial :results raw drawer :eval no
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../../configure --help
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#+end_src
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** Benchmarks
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The script =tools/configure-benches.sh= can be used to create
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a couple of configurations for benchmarks:
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#+begin_src sh :exports results :results verbatim org :results verbatim drawer replace output
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awk '/begin +doc/,/end +doc/ { print $NL }' tools/configure-benches.sh |
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grep -v -e "begin \+doc" -e "end \+doc" |
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sed "s/^# //; s/^# *$//; /^$/d"
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#+end_src
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#+RESULTS:
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:results:
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- default ::
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This configuration uses a CPU code with dgemm
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and without computing slices.
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- only-dgemm ::
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This only runs the computation part that involves dgemms.
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- slices-on-gpu-only-dgemm ::
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This configuration tests that slices reside completely on the gpu
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and it should use a CUDA aware MPI implementation.
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It also only uses the routines that involve dgemm.
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:end:
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