aces4: Parallel Computational Chemistry Application

This is not the latest version of Aces4.

Until this repository is updated, please contact us if you want to use Aces4.

Successor to ACESIII [http://www.qtp.ufl.edu/], [http://dx.doi.org/10.1109/SC.2010.3].

Ace4 is described in "Aces4: A Platform for Computational Chemistry Calculations with Extremely Large Block-Sparse Arrays" Beverly A. Sanders, Jason N. Byrd, Nakul Jindal, Victor F. Lotrich, Dmitry Lyakh, Ajith Perera and Rodney J. Bartlett. IPDPS17.

Executables Built

aces4 - computational chemistry application

Options : 
-d : .dat file, generated using acesinit. Contains initialization data
-s : directory containing .siox files referred to in the .dat file.
-m : approx. upper bound for memory usage. Additional usage in overhead & bookkeeping.

print_siptables - dumps SipTables to stdout. SipTables store all static data contained in a compiled SIAL program and the .dat file.

Options :
-d : .dat file, generated using acesinit. Contains initialization data
-s : directory containing .siox files referred to in the .dat file.

Prerequisites

java
GNU (gcc > v4.8, g++, gfortran, libblas-dev, liblapack-dev) or
Intel compilers & Math Libraries

If checking out from git:

automake
autoconf
libtool

or

cmake

You will need doxygen to make documentation.

Google tests v1.7 is required to run tests. Get it from https://github.com/google/googletest/archive/release-1.7.0.zip Unzip it into the test/ directory.

To Compile & Test

Using Autoconf

In the root of the project, say:

./autogen.sh
mkdir BUILD
cd BUILD
../configure
make 

To run the tests (in the BUILD directory):

make check

To make doxygen documentation pdf & html (in the BUILD directory):

make doxygen-run

Using CMake

In the root of the project, say:

mkdir BUILD
cd BUILD
cmake ..
make

MPI Version

There are 2 versions of ACES4 - a single node and a MPI multinode version. By default, if an MPI compiler can be detected, the mpi version will be compiled.

With Autoconf

To disable this default behaviour, use the --with-mpi=no switch when configuring To forcefully build the multinode version, use the --with-mpi=yes switch.

With CMake

To disable MPI, use the -DHAVE_MPI=NO argument to cmake.

Developer Mode (More logging)

Use the --enable-development switch to configure to get extra logging.

Tools

Please explore the tool/ directory.