Scientists break exaflop barrier to simulate quantum chemistry

A team led by scientists from Paderborn, Germany, Prof. Thomas D. Kuehne and Prof. Christian

Plessla managed to become the first band in the worldwhich broke the main exaflop barrier - more than a trillion floating point operations per second - for the application of computational science. With this achievement, they set a new world record.

Scientists overcome the exaflop problem duringsimulation of the SARS-CoV-2 spike protein in a real scientific computing application. They made the breakthrough using the Perlmutter supercomputer at the National Energy Research Computing Center (NERSC) in the US.

Perlmutter is currently the fifth mostfastest computer in the world. The basis was a new simulation method that Plessl and Kuehne developed in recent years and integrated into the open source quantum chemistry program CP2K.

In the world of high performance computingthe number of floating point arithmetic operations performed per second in double (64-bit) precision is the benchmark for supercomputer performance. In 1984, the one billion computational operations per second mark was first reached, a figure surpassed by every smartphone today.

When modeling the SARS-CoV-2 spike protein withusing 4,400 GPU accelerators, scientists have overcome the exaflops threshold and reached 1.1 exaflops. In comparison, one simulation step takes 42 seconds for 83 million atoms, which means that the process performs approximately 47×10 to the power of 18 floating point operations. Without taking into account the memory requirements, such a calculation would take about 13 hours with the first petaflop system, the Roadrunner supercomputer in 2008, and about 1.5 years with the first ASCI Red teraflop system, used in 1997.

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