ADF Newsletter, winter 2006/2007
The ADF team wishes you all the best for 2007!
Photo courtesy PDPhoto.org
Contents summary
- ADF2006 release
- GUI improvements
- First release of BAND Graphical User Interface
- Improved modules for the ADF Graphical User Interface
- ADF functionality improvements
- Analytic second derivatives at the GGA level
- Hybrid functionals (e.g. B3LYP) supported during SCF
- New computer platforms, HP-MPI
- New supported platforms: Mac OS X/Intel, Cray XD1, IBM LoP
- HP-MPI
- Parallel performance benchmarks and optimizations
- ADF parallel performance on HP clusters, Intel Mac, and PQS QuantumCube
- Optimization projects for BAND
- New license types
- floating, perpetual licenses, and discounts for multi-year licenses
- ADF forum, conferences, new ADF brochure, Christmas break
- Forums on SCM web site for user discussions
- ADF at ACS spring meeting Chicago, 2007 and DFT2007 conference in Amsterdam
- New ADF brochure on ADF2006 release
- Temporary license file during Christmas break
ADF2006: improvements in ADF-GUI and BAND-GUI
Some major improvements in the Graphical User Interface (GUI) modules include:
- First release of BAND-GUI (overview) to build BAND input and visualize band structures and orbitals
- ADF-GUI (overview) improvements:
| ADFinput, BANDinput Powerful molecular build options in ADFinput with database of inorganic structures and common ligands. First release of BANDinput. |
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| ADFview Visualize 3D data fields. Now also for spin-orbit and BAND calculations. Pictures can now be saved in different resolutions. |
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| ADFspectra Visualize Density-of-States, IR, Raman, CD, or optical spectra, and get detailed information about selected peak, view corresponding vibration modes or molecular orbitals. |
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| ADFlevels Now easy to show how fragment orbitals combine to molecular orbitals in a clear picture. |
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| BANDstructure Shows plot of the electronic band structure. |  |
| ADFmovie Shows normal mode vibrations or a movie of steps in a geometry optimization or transition state search. Improvements added to facilitate transition state search (see tutorial 5). |
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Request a free trial for the ADF-GUI or BAND-GUI by sending a mail to sales@scm.com (also for current ADF users).
ADF2006: improvements in ADF functionality
A complete overview of the improvements is given in the release notes. Some highlights are:- Analytic second derivatives for fast and robust frequency calculations at the GGA level
- Hybrid functionals (e.g. B3LYP) supported during SCF
- Some other new features in ADF:
- spin-orbit coupled TDDFT
- frozen-density embedding
- Resonance Raman
- semi-empirical dispersion correction
ADF2006: New computer platforms, HP-MPI
Support for Intel Mac, IBM Linux, Cray XD1
In addition to the standard supported platforms of Windows, Mac OS X, and most Linux and UNIX platforms,
ADF2006 is now also supported on Mac OS X/Intel, Cray XD1, and IBM LoP (Linux on Power).
Current users can obtain these from the Download page.
HP-MPI
HP-MPI has been added to the list of supported MPI versions of ADF for Linux on the x86, x86_64, and ia64 hardware. HP-MPI offers performance that is superior to MPICH and PVM. More importantly, it supports Ethernet, Myrinet, Infiniband, and Quadrix interconnects without recompilation and is free of any additional charges for use with ADF. This makes ADF easier to install on modern clusters.
Parallel performance benchmarks and optimizations
Benchmark, HP white paper: Parallel ADF Performance on HP Clusters
| Hewlett-Packard (HP), in collaboration with SCM, has run extensive parallel ADF benchmarks up to 128 processes. A Time-Dependent DFT calculation for 30 excitations of a metallophthalocyanine (Ni-phthalocyanine) complex was chosen as a test case. |
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A range of HP clusters covering different hardware architectures (Itanium2, AMD Opteron, Intel Xeon) and interconnects (Ethernet and Infiniband) were used. The effect of a scratch file system was also studied. The results are summarized in a white paper (PDF file) published by HP.
A paper copy of the white paper is also available upon request.
Benchmark: ADF Performance on PQS QuantumCube
The Parallel Quantum Solutions company is a long-standing partner of SCM. Recently, they have run a series of ADF benchmarks on their new line of QuantumCube clusters. A PDF file with the benchmark results can be downloaded at http://www.scm.com/News/PQS_ADF_Benchmarks_2006.pdf.
Benchmark: ADF Performance on Intel Mac
Dr. Drew McCormack describes the features and impressive timings for ADF on Intel Mac machines on the MacResearch web site. If you have a four processor Mac Pro, ADF will automatically use all four cores. ADF2006 has been linked with OpenMPI on this platform.
Optimization projects for BAND
Dr. Fons van Hees (University of Utrecht, The Netherlands) has recently started on a project to optimize the BAND program (SCM's periodic structure DFT code), extending upon earlier successes on the optimization of the ADF code.
Dr. Pier Philipsen, SCM's expert on the BAND program and periodic structure calculations in general, will supervise this work which will focus both on improving serial performance and further improving the parallel scaling of BAND. Simultaneously, Dr. Philipsen is working on algorithmic improvements that should further boost BAND's computational efficiency.
New license types
- standard licenses are locked to a specified list of machines and are not floating
- floating licenses
- minimum number of 4 floating CPU's or cores per cluster
- price for N floating = price for 2N host locked
- single-year licenses
- during 1 year you are entitled to use all new releases of the licensed software
- multi-year licenses
- 2 year price = 1.9 times single-year price
- 3 year price = 2.8 times single-year price
- 4 year price = 3.7 times single-year price
- 5 year price = 4.5 times single-year price
- during these years you are entitled to use all new releases of the licensed software
- perpetual licenses
- price = 4.5 times single-year price
- during 1 year you are entitled to use all new releases of the licensed software
ADF forum, conferences, new ADF brochure, Christmas break
SCM forums
The ADF forums makes it easier for users of the ADF software to exchange ideas and get tips from each other. SCM employees also use the forums to help users and make announcements.
Reading of the SCM forums is always possible, you do not need to register if you just want to browse through the forums. However, registration with the forums enables you to post, exchange messages, and keep track of unread messages. Start registration.
ADF at ACS meeting, 2007
SCM will be present at the ACS meeting in Chicago, IL USA, March 25-29, 2007. Visit us to learn more about the upcoming improvements in ADF and anything else you would like to know about ADF.
ADF at DFT2007 conference
SCM will be present at the DFT2007 conference in Amsterdam, the Netherlands, August 26-30, 2007. This is the 12th edition of the International Conference on the Applications of Density Functional Theory in Chemistry and Physics. Visit us to learn more about the upcoming improvements in ADF and anything else you would like to know about ADF.
New ADF brochure
A fully updated ADF brochure describing the features of ADF2006 is available for free on request. The ADF brochure is available in PDF format. You can also contact us to obtain some paper copies.
Temporary license file during Christmas break
ADF users can download a temporary license file during our Christmas break.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.
