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

• About this document
• How to cite
• Building
  • Benchmarks

About this document

You can find this project written as a literate program

• Literate program

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

• 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 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

And then you can see the configure options

../../configure --help

Benchmarks

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

default

This configuration uses a CPU code with dgemm and without computing slices.

only-dgemm

This only runs the computation part that involves dgemms.

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.