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https://github.com/alejandrogallo/atrip

High Performance library for the CCSD(T) algorithm in quantum chemistry
https://github.com/alejandrogallo/atrip

asynchronous-programming coupled-cluster cuda literate-programming mpi quantum-chemistry

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High Performance library for the CCSD(T) algorithm in quantum chemistry

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README 

        
#+title: ATRIP: An MPI-asynchronous implementation of CCSD(T)

#+PROPERTY: header-args+ :noweb yes :comments noweb :mkdirp t



#+begin_export rst

.. toctree::

   :maxdepth: 2



   atrip

#+end_export



* About this document



You can find this project written as a literate program



- [[https://alejandrogallo.github.io/atrip/atrip.html][Literate program]]



or if you prefer reading the source code with Doxygen there is also a built

of doxygen available:



- [[https://alejandrogallo.github.io/atrip/doxygen/html/index.html][Doxygen]]



* How to cite



If you need to cite this algorithm

before the proper paper is released please contact me.



In the mean time the code has been used in

[[https://aip.scitation.org/doi/10.1063/5.0074936][this publication]] and can therefore been cited.



* Building



Atrip uses autotools to build the system.

Autotools works by first creating a =configure= script from

a =configure.ac= file.



Atrip should be built out of source, this means that

you have to create a build directory other that the root

directory, for instance in the =build/tutorial= directory



#+begin_src sh :exports code 

mkdir -p build/tutorial/

cd build/tutorial

#+end_src



First you have to build the =configure= script by doing



#+begin_src sh :dir build/tutorial :exports code :results raw drawer

../../bootstrap.sh

#+end_src



#+RESULTS:

:results:



  Creating configure script



  Now you can build by doing



  mkdir build

  cd build

  ../configure

  make extern

  make all



:end:



And then you can see the =configure= options

#+begin_src sh :dir build/tutorial :results raw drawer :eval no 

../../configure --help

#+end_src



** Benches



The script =tools/configure-benches.sh= can be used to create

a couple of configurations for benches:



#+begin_src sh :exports results :results verbatim org   :results verbatim drawer replace output 

awk '/begin +doc/,/end +doc/ { print $NL }' tools/configure-benches.sh |

grep -v -e "begin \+doc" -e "end \+doc" |

sed "s/^# //; s/^# *$//; /^$/d"

#+end_src



#+RESULTS:

:results:

- default ::

  This configuration uses a CPU code with dgemm

  and without computing slices.

- only-dgemm ::

  This only runs the computation part that involves dgemms.

- cuda-only-dgemm ::

  This is the naive CUDA implementation compiling only the dgemm parts

  of the compute.

- cuda-slices-on-gpu-only-dgemm ::

  This configuration tests that slices reside completely on the gpu

  and it should use a CUDA aware MPI implementation.

  It also only uses the routines that involve dgemm.

:end:



In order to generate the benches just create a suitable directory for it



#+begin_src sh :eval no

mkdir -p build/benches

cd buid/benches

../../tools/configure-benches.sh CXX=g++ ...

#+end_src



and you will get a Makefile together with several project folders.

You can either configure all projects with =make all= or

then go in each folder.



Notice that you can give a path for ctf for all of them by doing

#+begin_src sh :eval no

../../tools/configure-benches.sh --with-ctf=/absolute/path/to/ctf

#+end_src



* Running benches



** Main benchmark



The main benchmark gets built in =bench/atrip= and is used to run an

atrip run with random tensors.



A common run of this script will be the following



#+begin_src sh

bench/atrip \

  --no 100 \

  --nv 1000 \

  --mod 1 \

  --% 0 \

  --dist group \

  --nocheckpoint \

  --max-iterations 1000

#+end_src