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Scientists break through exascale barrier for quantum chemistry simulations


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A group led by Paderborn scientists Professor Thomas D. Kühne and Professor Christian Plessl has succeeded in changing into the primary group on this planet to interrupt the main “exaflop” barrier—greater than 1 trillion floating-point operations per second—for a computational science software. With this accomplishment, they’ve set a brand new world document.

The 2 professors—Plessl, a pc scientist, and Kühne, a chemist—overcame the exaflop problem throughout a simulation of the SARS-CoV-2 spike protein in a real-world scientific computing software. They made the breakthrough with the help of the Perlmutter supercomputer on the Nationwide Power Research Scientific Computing Middle (NERSC) within the U.S.

Perlmutter is presently the fifth quickest pc on this planet. The idea was a brand new simulation technique that Plessl and Kühne developed in recent times and built-in into the CP2K open-source quantum chemistry software program program.

Race for the quickest pc on this planet

On this planet of high-performance computing, the variety of floating-point arithmetic operations carried out per second with double (64-bit) precision is a benchmark for the efficiency of a supercomputer. In 1984, the mark of 1 billion computing operations per second was reached for the primary time—a determine that’s surpassed immediately by each smartphone.

“The growing importance of high-performance computing for science has given rise to an increasingly competitive technological race for the fastest computer. Since then, an updated ranking of the 500 fastest supercomputers worldwide has been published every six months,” explains Plessl, chairman and managing director of the Paderborn Middle for Parallel Computing (PC2), which operates the Noctua supercomputer on the college.

Extra milestones have been reached in 1997 (1 trillion operations per second or one teraflop) and 2008 (1 quadrillion operations or one petaflop). The race for the subsequent symbolic mark of 1 exaflop instantly heated up. Plessl: “The dimension of this number becomes clearer when you consider that the universe is about 1018 seconds old. That means that if a human had performed a calculation every second since the time of the Big Bang, an exascale computer could do the same work in a single second.”

As know-how management within the digitalization of science more and more turned a problem of worldwide competitiveness, the race for the primary exascale pc has now developed into a world contest, additionally referred to as the “space race of the 21st century.”

Pessl says, “We are currently on the cusp of the exascale era. It is widely expected that the first supercomputer to break the exascale threshold for 64-bit floating-point arithmetic operations will be publicly announced at the International Conference on High Performance Computing, the ISC, taking place Hamburg in late May.”

New technique for massively parallel quantum chemistry simulation

As the usual analysis to find out a supercomputer’s velocity for the TOP500 checklist, a program is used that calculates the answer time for a really massive system of equations. Plessl expounds on this: “Due to the excellent parallelization properties of the program, supercomputers can use a very high proportion of the theoretically maximum available computing power. One criticism of this measurement method is that the computing power that can be used for practical real-world scientific applications is often only a small fraction of the maximum computing capacity. This is because the distribution of computational tasks, transfer of data, and coordinating the execution on hundreds of thousands of computing elements usually involves major administrative time and expense.”

The event of optimized simulation strategies and algorithms for extra effectively harnessing the computing energy of massively parallel supercomputers is due to this fact a key analysis subject within the subject of computational science. Plessl and Kühne and their group have taken on this problem. Within the context of utilizing exascale computer systems for the simulation of chemical programs, they offered the submatrix technique for the approximate calculation of matrix features in 2020, a brand new technique that’s ideally tailor-made to the necessities of exascale supercomputers. The core of the tactic is an strategy by which many impartial calculations are carried out on small dense matrices. “It is precisely these kinds of operations that can be executed with very high computing power and energy efficiency on extremely powerful supercomputers equipped with GPU acceleration hardware,” provides Kühne.

Document-size simulation on JUWELS Booster supercomputer

In 2021, the Paderborn scientists already carried out simulations of the HI-virus with as much as 102 million atoms on the JUWELS Booster on the Jülich Supercomputing Centre, which again then was the quickest supercomputer in Europe (now ranked eighth place worldwide), thereby setting a document for the biggest electron structure-based ab initio molecular dynamics simulation. This simulation achieved a computing efficiency of 324 petaflops in mixed-precision floating-point arithmetic and an effectivity of 67.7% of the theoretically out there computing energy, a outstanding determine for this software area. Because the record-setting simulation in Jülich, the tactic has been repeatedly optimized to extend the effectivity of utilizing the GPU {hardware} accelerators.

To check the exascale functionality of the tactic in apply, the group was in a position to acquire entry to the Perlmutter supercomputer on the Nationwide Power Research Scientific Computing Middle (NERSC) within the U.S.. The pc has adequate sources to smash the exascale barrier when utilizing combined 32-/16-bit precision as an alternative of 64-bit precision for the computing. The tactic can thus be categorised within the context of approximate computing, which—in simplified phrases—works with approximate as an alternative of actual values.

“Then in April, when conducting a simulation of the SARS-CoV-2 spike protein using 4,400 GPU accelerators, we broke the exaflop threshold and reached 1.1 exaflops in mixed-precision arithmetic in the computing time-critical part of the application,” Plessl says. “As a frame of reference, a single simulation step takes 42 seconds for 83 million atoms, meaning that approximately 47 x 1018 floating-point operations are performed in the process. Not accounting for memory requirements, such a calculation would have taken about 13 hours with the first petaflops system, the Roadrunner supercomputer back in 2008, and about 1.5 years with the first teraflops system, the ASCI Red used in 1997.”

The Paderborn scientists are already busy engaged on their subsequent coup: “The gold standard for atomistic simulations in chemistry and solid-state physics is the density functional theory method. We are very confident that we will succeed in applying the submatrix method in this area as well,” says Kühne.


Supercomputer debuts as world’s fastest, breaking exascale barrier


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Scientists break by exascale barrier for quantum chemistry simulations (2022, June 1)
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