By Hannah Remmert, National Center for Supercomputing Applications
| Electron vortex after ionization of He. Credit: Clarke et al., Queens University Belfast. |
Imagine you're trying to solve a research problem, but can't make progress without the correct tools. You begin developing a new code, growing increasingly excited as it begins to work – until you discover another group working on the same problem already developed a code to solve the problem, and you've just spent a lot of time reinventing the wheel. It's one step forward, two steps back.
Over the years, a number of atomic, molecular, and optical science (AMOS) research groups around the world have found themselves in this cycle. Graduate students and postdoctoral researchers in these groups would develop sophisticated software tools to treat problems in AMOS, and while the codes worked just fine, they weren't well documented and were largely unusable by the general community. With help from XSEDE, an international group of AMOS researchers spread over three continents and five countries and led by Dr. Barry Schneider, staff physicist at the National Institute of Standards and Technology (NIST), have banded together to create the Atomic, Molecular and Optical Science (AMOS) Gateway
project. This gateway makes a subset of their codes available in a form that enables the larger AMOS community to use them for their own purposes.
Why It's Important
Science gateways allow science and engineering communities to access shared data, software, computing services, instruments, educational materials, and other resources specific to their disciplines. Through science gateways, broad communities of researchers can access diverse resources which can save both time and money – and help researchers avoid reinventing the wheel.
"There was no way we had either the expertise or human resources to build a gateway... XSEDE made it possible via a startup award, which included ECSS support to get the gateway off the ground. Since then the community has continued to benefit from both XSEDE compute resources and ECSS." — Dr. Barry Schneider, staff physicist at the National Institute of Standards and Technology (NIST)
The AMOS Gateway, which uses Apache Airavata
middleware framework served by the SciGaP
hosting services for sustained operation, is an online portal that hosts a suite of 11 codes being developed by the AMOS community. These codes are employed to help model problems in physics, and chemistry that have applications to fusion, astrophysics, quantum simulators, the etching of computer chips, and real-world devices that we all depend upon, such as fluorescent light bulbs. The gateway is also being utilized to teach atomic physics to students, which provides them with basic knowledge of AMOS and an invaluable hands-on learning experience.
How XSEDE Helped
The AMOS Gateway is a result of a workshop at the Institute for Theoretical Atomic and Molecular Physics (ITAMP) held at the Harvard-Smithsonian in May of 2018. A subset of the attendees felt the time was ripe to bring together the AMOS community to work collectively to make their codes available and easier to use by the partners and eventually the AMOS community at large. By necessity, a project such as this requires the developers to work on issues of portability, documentation, ease of input, as well as making sure the codes can run on a variety of architectures.
"Doing this via the Science Gateways arm of the NSF XSEDE project seemed a natural avenue," said AMOS Gateway PI Dr. Barry Schneider, who served as the NSF XSEDE program manager before moving to NIST. "We applied to the program for a startup award, which was granted, and began our efforts in earnest in July of 2018."
Their efforts demanded access to a variety of computational resources, as they wanted to be able to run the codes on many systems. The team was awarded access to San Diego Supercomputer Center's Comet and Expanse, Texas Advanced Computing Center's Stampede2, Pittsburgh Supercomputing Center's Bridges, and Indiana University/Texas Advanced Computing Center's Jetstream. These resources were used to compile and test specific applications employed by the gateway, such as the calculation of electron scattering and photoionization processes in atoms, molecules, as well as time-dependent atomic and molecular dynamical processes.
While the access to such an array of resources was helpful, the team also found invaluable support through XSEDE's Extended Collaborative Support Services (ECSS) team, specifically Indiana University's Dr. Sudhakar Pamidighantam, who assisted with several elements of the project, including the gateway creation and initial deployment of the application, creation of user interfaces, and training for the PIs to deploy their codes and interfaces on a single gateway platform.
"There was no way we had either the expertise or human resources to build a gateway. Developing the interfaces and getting the codes running on a number of platforms is a non-trivial task," said Schneider. "XSEDE made it possible via a startup award, which included ECSS support to get the gateway off the ground. Since then the community has continued to benefit from both XSEDE compute resources and ECSS."
This work has been presented at PEARC19
, and is available on the arXiv
. The gateway has been cited in a number of papers in leading physics journals. The work is supported by the Mathematical Software group of the Applied and Computational Mathematics Division at NIST. XSEDE resources and support are provided via the XSEDE allocation TG-PHY180023, which is supported by the National Science Foundation under grant number ACI-1548562. Additional support is provided by the Science Gateways Community Institute, NSF Award 1547611. The SciGaP.org platform and Apache Airavata are supported by NSF Award 1339774.