Reaching the Department of Energy’s ‘Top 40’By Andrea Manning • January 3, 2018
In marking the 40th anniversary of the U.S. Department of Energy (DOE), the Department’s Office of Science highlighted four papers from Argonne National Laboratory that are among 40 “cream-of-the-crop” research projects that have changed the face of science.
The top 40 research papers were selected from among the thousands that the DOE Office of Science has supported to represent the most important research conducted — whether through the national laboratories, user facilities or its grants programs — in the Department’s 40-year history. Four of them, coauthored by Argonne researchers and their colleagues, advanced scientific frontiers by:
- Fully implementing the Message Passing Interface (MPI) — a common language that helps computer processors communicate — for the first time
- Using genome sequencing to confirm a new branch of life
- Unveiling the PETSc toolkit of parallel computing software
- Introducing Quantum Monte Carlo computations that quantify reactions and structures inside atomic nuclei
“Today…every parallel computer comes with a Message Passing Interface implementation." – Ewing (Rusty) Lusk, Argonne Distinguished Fellow with the laboratory’s Mathematics and Computer Science division
Argonne’s four “top 40” papers are:
A high-performance, portable implementation of the MPI Message Passing Interface
Argonne’s William Gropp, Ewing (Rusty) Lusk and a collaborator wrote this 1996 Parallel Computing paper that described the first full implementation of the MPI standard, known as MPICH.
MPICH enables programmers to develop software that can run on parallel systems of all sizes — from multicore nodes to clusters to the most powerful supercomputers. The interface and its derivatives have become the most popular versions of MPI in the world.
“At the time of publication, the Message Passing Interface specification was still new, and its adoption as a standard by the parallel computing community was far from certain,” said Lusk. “Today, partially as a long-term result of the work reported in this paper, every parallel computer comes with an MPI implementation.”
Gropp was in Argonne’s Mathematics and Computer Science (MCS) division at the time and is now the director of the National Center for Supercomputing Applications. Lusk is an Argonne Distinguished Fellow in the laboratory’s MCS division.
Complete genome sequence of the methanogenic archaeon, Methanococcus jannaschii
The department hailed this landmark 1996 paper, co-written by MCS division researcher Ross Overbeek and published in Science, for confirming a new branch of the Tree of Life. The paper described the results of sequencing the genome of the heat-loving M. jannaschii microbe that had originally been isolated from vents on the ocean’s floor.
The results confirmed earlier ribosomal RNA-based classification schemes establishing Archaea as distinct from both bacteria and complex, multi-celled organisms. Because Overbeek and his collaborators found the genes and metabolic pathways in Archaea to be sufficiently different to warrant a separate classification, their research helped confirm the tripartite view of the Tree of Life.
Efficient management of parallelism in object-oriented numerical software libraries
Although supercomputers had been splitting up and assigning work to different processors since 1982, coding these systems was still time consuming and prone to error 15 years later, requiring a high level of expertise.
An all-Argonne team of researchers wrote this groundbreaking paper, which described the PETSc 2.0 (Portable, Extensible Toolkit for Scientific computation) software. The paper appeared in the 1997 book Modern Software Tools in Scientific Computing. Authors were Satish Balay, William Gropp, Lois Curfman McInnes and Barry F. Smith, all in (or alumni of) the MCS division.
Hailing PETSc as “arguably one of the most influential pieces of software in the history of scientific computing,” DOE recognized that the toolkit brought together fundamental routines needed for parallel scientific simulations, whether in supercomputers or conventional computers networked together. PETSc conceals the complexity of parallel numerical software based on the message-passing model, while maintaining high efficiency and portability.
Quantum Monte Carlo calculations of nuclei with A <~7
Before this 1997 Physical Review C paper, scientists could not accurately calculate the properties of atomic nuclei from realistic descriptions of the forces between individual protons or neutrons.
In this landmark paper, Argonne nuclear physicists and co-authors Steven C. Pieper and Robert B. Wiringa extended beyond the simplest nuclei a sophisticated approach that relied on increasing computational power to answer questions about the reactions and structures of atomic nuclei. The new computational approach, called Quantum Monte Carlo (QMC), allowed researchers to see the splendor of the nuclear shell structure emanating directly from the interactions between protons and neutrons.
According to Wiringa, the team’s paper wove together “multiple threads of research to make the first accurate calculations of six- and seven-body nuclei using realistic two- and three-nucleon interactions.”
The paper, noted Wiringa, is currently the 15th most cited in the history of Physical Review C.
Summaries of all 40 landmark papers can be found here.
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The U.S. Department of Energy's Office of Science is the single largest supporter of basic research in the physical sciences in the United States and is working to address some of the most pressing challenges of our time. For more information, visit the Office of Science website.