PACE A Partnership for an Advanced Computing Environment

We are happy to announce the availability of “Anaconda” python distribution for data analytics and scientific computing. This distribution is a commercial product, which is free for academic use.

https://store.continuum.io/cshop/anaconda/

The default pyhton (2.7) on PACE systems already offers a comprehensive list of scientific software, so here’s a quick pros & cons to help you decide when to use anaconda:

pros of Anaconda
—————
1. Standalone distribution with no particular dependency on a compiler or MPI stack.
2. A long list of supported libraries for python 2.7 and python 3.4 alike (PACE support for python 3.4 is little to none)
3. Fully tested and supported distribution, backed by the creators of numpy and scipy.
4. Very easy to add and upgrade packages using the “conda” package manager. PACE will regularly upgrade all packages to their latest versions.
5. Constitutes an alternative to PACE distribution when some libraries are found to be missing, outdated, or buggy.

cons of Anaconda
—————
1. Lacks MKL optimizations (which requires a separate license). PACE compiled libraries usually come with MKL and may outperform Anaconda, particularly for linear algebra routines and fast Fourier transform.
2. Limited to the libraries supported by the “conda” package manager (although the list is pretty comprehensive). In comparison, PACE distribution can be extended with any given compatible modules and libraries.
3. Cannot be substituted with PACE versions for scientific packages that are compiled with PACE python.

should you decide to give it a try, here’s how to use it:

# Make sure you remove all PACE python module(s)
module rm python        # Or better yet: module purge

# For python 2.7:
module load anaconda2/2.1.0

# For python 3.4:
module load anaconda3/2.1.0

then use “python” as usual.

Please let us know if you find that a library you need is provided by Anaconda but not PACE python, so we can add it. PACE python will continue to be the primary python distribution, hence must continue to offer all of the libraries that you need for your research.

As always, please contact us at pace-support@oit.gatech.edu and let us know if you have any problems. You can also contact mehmet.belgin@oit.gatech.edu directly to leave general feedback about your experience with this distribution.

Happy computing!

From the article:

Georgia Tech is conducting research that seeks to modernize quantum chemistry codes used in materials science. By designing a parallel code called GTFock, scientists can closely predict properties of materials using fundamental physical principles. This allows scalability to previously unattainable numbers of computing nodes. The team at Georgia Tech ran large batches of code on the Tianhe-2, one of the world’s most powerful computers, along with two Xeon Phi coprocessors. The experiment produced computations using more than 1.6 million cores, all working in parallel.

The code GTFock, is developed by Xing Liu, Aftab Patel, and Associate Professor Edmond Chow, of the School of Computational Science and Engineering , with assistance from Professor David Sherrill of the School of Chemistry and Biochemistry.

Original article found here:
http://www.hpcwire.com/off-the-wire/intel-piece-reveals-details-ipccs-penn-state-university-oregon-georgia-tech/?utm_source=rss&utm_medium=rss&utm_campaign=intel-piece-reveals-details-ipccs-penn-state-university-oregon-georgia-tech

You may have seen or heard reference to this in other places, but I wanted to highlight some exciting things coming to Tech Square.

–Neil Bright

http://www.news.gatech.edu/2014/09/29/bold-new-vision-tech-square

Ron Hutchins is a man on a mission. He wants to raise the visibility of Information Technology on a university campus in ways we’ve seldom seen. Hutchins, Tech’s Associate Vice Provost for Research & Technology and Chief Technology Officer, is the visionary behind the plan to build a data center in the heart of Midtown Atlanta. He’s quick to point out though that the High Performance Computing Center is more than just a building to store equipment and disseminate data. Construction of the HPCC marks the beginning of a new phase in the expansion of Tech Square.

I’m sorry to report that Dr. Wesley Emeneker has left the team for a position in industry. We are sad to see him leave, and wish him and his family the best in his future endeavors. We will be posting a Research Scientist position soon to fill this vacancy.

Ann Zhou <dzhou62@mail.gatech.edu> has joined the team as a Systems Support Engineer II. Ann joins us from Columbus State University and will be initially focused on user and hardware support, and taking over some of the system administration work that Wes had been doing.

We are concluding a search to fill the Senior System Support Engineer position vacated by Adam Munro earlier this year. An offer is pending, and I’m hopeful this person will start soon.

Finally, we have a search currently underway for an Applications Developer II. The position description is available at http://pace.gatech.edu/application-developer-ii. Please pass the word along to anybody who may have interest.

The time has come again to gather images for the annual CASC brochure. CASC is the Coalition for Academic Scientific Computation, and GT is a member institution. We use the brochure in our advocacy efforts at the funding agencies and in D.C. Previous brochures are online at http://casc.org/research-publications.

If you have something you would be interested in sharing, please let me know. Below is some text from the CASC regarding what they are looking for.

This year marks the 25th anniversary of CASC and we want to recognize that milestone in the new brochure. If you have historical pictures, scientific visualizations and/or stories that can help us illustrate how CASC and HPC have evolved over the years, please start gathering those now. We will set up a website soon where you can upload your images and text. We hope to have everything we need by June 1, 2014.

As always, we are looking for high-quality images and stories that illustrate the impact of HPC and related technologies. The more we have the better, but we are especially interested in images and stories about research and accomplishments in Energy, Health and Medicine, Industrial Innovation, Environment and Natural Resources, Matter and the Universe, Education and Outreach, and Big Data. More information about how to upload your images and text will be sent shortly. The deadline will be earlier this year: June 15, 2014.

Looks like Dr. Subra Suresh will be stepping down from his position as Director of NSF, effective late March to become the next President of Carnegie Mellon.

Click the link here: Staff Letter 2-4-13 to download a copy of his letter to the NSF community.

Interesting times are ahead for both NSF and DOE.