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ADF Newsletter, February 2005

ADF new developments

• Efficiency improvements for ADF on Opteron, PIV, Xeon, Nocona
• Improved version for Mac OS X
• Projects for geometry optimizations and transition state searches
• Improvements ADF-GUI modules

SCM phone and fax numbers change!

All telephone and fax numbers at the Vrije Universiteit have changed. The "444" prefix has been replaced by a "598" prefix. Please update your address info for SCM and inform your administrative and purchase departments as well.

The old number will remain active for only a short period.

Ongoing developments

• properties
• environment effects
• analysis options

Other News

• ADF at WATOC conference
• ADF at ACS Spring meeting, San Diego, 13-17 March

Efficiency improvements for ADF on Xeon, Opteron, PIV, Nocona

We previously announced a new, very fast version for Nocona and Opteron: http://www.scm.com/News/NoconaOpteron.html
Some problems that were reported with this executable on Opteron have all been solved and the timing results for Opteron now also look very good.

The recent improvements for ADF become clear if we compare timings for a standard benchmark ADF job (one step of a geometry optimization for a molecule without symmetry, PtP₃C₅₅H₄₅ with 104 atoms in DZP basis).

The timing with ADF2003 on an 8-CPU 2.4 GHz Xeon QuantumCube from PQS in 2003 gave an elapsed time of 113 minutes. The same job run with ADF2004 on the latest 2.0 GHz 8-CPU PQS Opteron cluster give an elapsed time of 36 minutes, almost three times as fast. This is a result of improvements in hardware and optimizations in ADF.

For detailed timings on a number of 4-CPU and 8-CPU ADF and BAND jobs, contact baker@pqs-chem.com. PQS offers ADF pre-installed on their clusters, cf. http://www.pqs-chem.com.

ADF on Mac OS X

The IBM XLF compiler is now used, which gives a significant boost in performance. A problem with the ADF-GUI that caused it to use excessive CPU time has been solved. We recommend this new version to all Mac OS X users. More information: http://www.scm.com/News/MacXLF.html

Projects for improvements in geometry optimizations
and transition state searches

Dr. Wolff (University of Western Australia) has speeded up the gradient calculations in the ADF development version. For medium-sized to large (150+ atoms) molecules, these improvements lead to significant speed-ups and remove memory bottlenecks. Dr. Wolff will continue his work to further improve the gradient and (analytic) second derivative codes in ADF.

Projects have been started to implement improved methods for geometry optimizations (delocalized coordinates) and transition state searches (Nudged Elastic Band). These projects are still in the very early stages, but the first test results look good. We will report on this in more detail in the future.

ADF2004 now also on SUN and Fujitsu PrimePower

http://www.scm.com/News/Sun2004.html
http://www.scm.com/News/PrimePower04.html

Improvements ADF-GUI modules

As mentioned earlier (http://www.scm.com/News/ADFViewBeta.html), improved visualization modules ADFview and ADFmovie are available for download. No serious problems were reported, so we now feel confident to recommend these modules to all Windows, Mac OS X, and Linux users who have a valid license for the ADF-GUI. Pictures are available here: http://www.scm.com/Demos/adfv.html
Further improvements to the ADF-GUI modules are in progress

Other ongoing developments (properties, environment effects,
analysis options)

An increasing number of academic groups have joined SCM in our effort to make ADF an even more powerful and useful research tool. This will certainly lead to a variety of improvements in ADF2005 and later versions. The main developments are currently taking place in the areas of:

• molecular properties
• advanced modeling of environment effects (solvent effects and protein environments)
• chemical analysis options

ADF at WATOC conference

SCM, represented by Dr. Alexei Yakovlev, was present with a booth at the WATOC conference (The World Association of Theoretically Oriented Chemists) in Cape Town, South Africa. The theme of the meeting was "Modelling Structure and Reactivity". Some of the academic ADF developers were also present as invited speakers.

ADF at ACS Spring meeting, San Diego, 13-17 March

Dr. Erik van Lenthe and Dr. Michael Seth (Univ. of Calgary) will represent ADF in booth 2008 at the upcoming ACS national spring meeting in San Diego.
http://www.chemistry.org/meetings

Join our booth (number 2008) to learn more about the upcoming improvements in the ADF2005 version, including:

• Faster gradients and other speed improvements
• Demo of improved modules for the ADF Graphical User Interface
• Improved geometry optimization and transition state search methods
• Anything else you would like to know about ADF

Questions, comments, contributions

Any questions or comments regarding the above, or other questions related to ADF, are very welcome and can be sent to info@scm.com. Feel free to contact us also in case you have some information that may be of interest to other ADF users, and that may be suitable material for a future Newsletter.