Giter VIP home page Giter VIP logo

alejandrogallo / atrip Goto Github PK

View Code? Open in Web Editor NEW
3.0 3.0 1.0 12.15 MB

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

Home Page: https://alejandrogallo.github.io/atrip

License: Apache License 2.0

Makefile 0.66% Nix 1.01% C++ 82.15% Emacs Lisp 0.35% M4 14.25% Shell 0.64% Common Lisp 0.94%
asynchronous-programming coupled-cluster cuda mpi quantum-chemistry literate-programming

atrip's Introduction

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

About this document

You can find this project written as a literate program

or if you prefer reading the source code with Doxygen there is also a built of doxygen available:

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 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

mkdir -p build/tutorial/
cd build/tutorial

First you have to build the configure script by doing

../../bootstrap.sh

Creating configure script

Now you can build by doing

mkdir build cd build ../configure make extern make all

And then you can see the configure options

../../configure --help

Benches

The script tools/configure-benches.sh can be used to create a couple of configurations for benches:

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.

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

mkdir -p build/benches
cd buid/benches
../../tools/configure-benches.sh CXX=g++ ...

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

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

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

bench/atrip \
  --no 100 \
  --nv 1000 \
  --mod 1 \
  --% 0 \
  --dist group \
  --nocheckpoint \
  --max-iterations 1000

atrip's People

Contributors

alejandrogallo avatar aniabrown-nvidia avatar

Stargazers

 avatar  avatar  avatar

Watchers

 avatar  avatar  avatar

Recommend Projects

  • React photo React

    A declarative, efficient, and flexible JavaScript library for building user interfaces.

  • Vue.js photo Vue.js

    ๐Ÿ–– Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.

  • Typescript photo Typescript

    TypeScript is a superset of JavaScript that compiles to clean JavaScript output.

  • TensorFlow photo TensorFlow

    An Open Source Machine Learning Framework for Everyone

  • Django photo Django

    The Web framework for perfectionists with deadlines.

  • D3 photo D3

    Bring data to life with SVG, Canvas and HTML. ๐Ÿ“Š๐Ÿ“ˆ๐ŸŽ‰

Recommend Topics

  • javascript

    JavaScript (JS) is a lightweight interpreted programming language with first-class functions.

  • web

    Some thing interesting about web. New door for the world.

  • server

    A server is a program made to process requests and deliver data to clients.

  • Machine learning

    Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.

  • Game

    Some thing interesting about game, make everyone happy.

Recommend Org

  • Facebook photo Facebook

    We are working to build community through open source technology. NB: members must have two-factor auth.

  • Microsoft photo Microsoft

    Open source projects and samples from Microsoft.

  • Google photo Google

    Google โค๏ธ Open Source for everyone.

  • D3 photo D3

    Data-Driven Documents codes.