ACES: Advanced Concepts in Electronic Structure

ACES III release 3.0.6 is available April 14, 2010. The new release for ACES III with bugfixes and some major new devlopments is now evailable 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. See the 3.0, 3.0.1, 3.0.2, 3.0.3, 3.0.4, 3.0.5 and 3.0.6 release notes for further details.
The Release 2.8.0 for ACES II has also been updated and is available for download.

SIAL Programmer Guide is being updated The SIAL Programmer Guide is being updated to synchronize with the current release 3.0.5 and to describe proposed developments. The document revision is 3.0.5 B Please send comments, changes and additions to Erik Deumens at deumens@qtp.ufl.edu

Setting up a developers community To speed up implementing and testing new ideas into ACES III and SIAL, we have written a working document about how to develop source code in a way that allows a group of people to make progress efficiently and without casuing one person having the undue burden to coordinate it all. Ideas will be shared and discussed by e-mail and code will be stored in CVS.

Course for learning to program in SIAL A course to learn how to program in SIAL is being developed. The first version of the course was given on Feb 12 and Feb 18, 2009 from 1:00 - 3:00 pm in NPB 2304 on the UF campus.

New source and binary version New source code and binry versions are available for download as of Nov 30, 2008.

ACES III: Coupled Cluster Methods for parallel computers.
Starting in 2003 with funding from the Department of Defense CHSSI program ACES II was completely rewritten for efficient parallel execution. The result is ACES III. The reference for ACES III is
Parallel Implementation of Electronic Structure Energy, Gradient and Hessian Calculations, V. Lotrich, N. Flocke, M. Ponton, A. Yau, A. Perera, E. Deumens, R. J. Bartlett, J. Chem. Phys, 128, 194104 (15 pages) (2008) (PDF) More references are listed on the documentation page.
The BibTeX entry for the citattion can be downloaded here.

The design of ACES III has taken the best features of parallel implementations of quantum chmeistry methods for electronic structure found in existing software such as GAMESS and NWChem. This effort lead to the definition of a new architecture for scalable parallel software called the super instruction architecture. The design and creation of software is divided into two parts:
  1. The algorithms are coded in a domain specific language called super instruction assembly language or SIAL, pronounced "sail" for easy communication.
  2. The SIAL programs are executed by a MPMD parallel virtual machine called the super instruction processor or SIP.
The ACES III program consists of 580,000 lines of SIAL code of which 200,000 lines are comments, and 230,000 lines of C/C++ and Fortran of which 62,000 lines are comments. More details about SIAL and SIP can be found in the documentation page.

ACES II: Coupled Cluster Methods for serial computers
ACES II is still available and offers special features that are not (yet) available in ACES III.

Licensing
Both ACES II and ACES III are available for download at no charge under the General Public License (GPL). We only ask that you fill in the short registration form to allow us to keep a record of how many people find the code useful. The download page offers options for obtaining source code and binaries for the most common computer systems.

Consulting Services
Customers who seek support for using ACES II or ACES III, should contact ACES QC for consulting services.