ACES: Advanced Concepts in Electronic Structure

ACES III Downloads

GPL License The download links for source and binary tar-files will work after you fill out the (minimal) download registration and license agreement form.

WARNING ACES III is much newer than ACES II and the build process has not been smoothed out as much yet. However, we have made it work on numerous systems and seen consitently good performance.

Please contact ACES QC Consulting services if you like to purchase the service of having ACES II or ACES III installed and tested on your computer system by one of our experts.

ACES III release 3.0.2 October 13, 2009. A series of bugfixes minor new devleopments has been packaged and can be downloaded. Consult the release notes for details.

ACES III release 3.0.1 July 21, 2009. A series of small bugfixes has been packaged and can be downloaded. Consult the release notes for details.

ACES III release 3.0.0 July 7, 2009. The new release for ACES III is ready for download. The new binaries have been installed on all supported machines listed on the documentation page. The new release has several capability and performance improvements. It also has a simpler build process. The release notes contain further details.

Hardware requirements for running ACES III

  • ACES III is designed for parallel execution on distributed memory machines.
  • It will work very well on shared memory machines as well. This includes the non-uniform memory access (NUMA) share memory machines like the SGI Altix. Up to 4-way and 8 -way parallel jobs can be eecuted on nodes of Linux clusters with 4 or 8 cores (dual dualcore and dual quadcore).
  • However, execution must proceed under a batch system that makes proper reservations for resources, as parallel programs in general and ACES III in particular perform poorly when they need to fight for resources in a time-sharing environment. The parallel algorithms that optimize hiding communication behind computation do not work in such environments.
  • We have not tested ACES III on clusters that have only Gigabit Ethernet communication between nodes and suspect that this will not work very satisfactorily.

Source code tar-files

The version 3.0.1 installation instructions can be found in install_301.txt.
  1. Source code of ACES III Release 3.0.2. Oct 13, 2009. release notes
  2. Source code of ACES III Release 3.0.1. Jul 21, 2009. release notes
  3. Source code of ACES III Release 3.0.0. Jul 7, 2009. release notes
  4. ACES II User manual version 2.7.0 (PDF).

Example job scripts and executables ready to run

Some example job scripts will show you how to set the environment variables correctly, so you can get results.
  1. Running on SGI Altix using LSF batch system ACES_III_Altix.job"
  2. Running on x86_64 Linux cluster using LSF batch system ACES_III_x86_64.job"
  3. Running on Cray XT3, XT4, Xt5 using PBS-Torque batch system ACES_III_XTn.job"
If you are a user of Department of Defense or NSF TeraGrid or UF HPC Center computer systems, you can use the existing installed binaries by using the PATH listed below for each computer system.
  1. NSF TeraGrid sites
    1. pople.psc.teragrid.org: /usr/users/1/ponton/ACESII/bin
    2. bigben.psc.teragrid.org: /usr/users/1/ponton/ACESII/bin
  2. DoD HPCMP MSRC sites
    1. babbage.navo.hpc.mil: /u/home/jmponton/ACESII/bin
    2. jvn.arl.hpc.mil: /home/army/jmponton/ACESII/bin
    3. mjm.arl.hpc.mil:/mnt/gpfs/usrpeople/jmponton/ACESII/bin
    4. midnight.arsc.edu: /u2/wes/jmponton/ACESII/bin
  3. DoE sites
    1. jaguarpf.ccs.ornl.gov: /ccs/home/slepton/ACESIII_301
    2. surveyor.alcf.anl.gov: in progress, Sep 2009
  4. UF HPC Center cluster
    1. submit.hpc.ufl.edu: /home/ponton/ACESII/bin