A team led by scientists from Paderborn, Germany, Professor Thomas D. Kühne and Professor Christian
Scientists have overcome the exascale challengewhile simulating the SARS-CoV-2 spike protein in a real scientific computing application. They made the breakthrough with the help of the Perlmutter supercomputer at the National Energy Research Scientific Computing Center (NERSC) in the USA.
Perlmutter is currently the fifththe fastest computer in the world. The basis was a new modeling method that Plössl and Kühne developed in recent years and integrated into the open-source quantum chemistry program CP2K.
In the world of high performance computingThe number of double-precision (64-bit) floating point arithmetic operations performed per second is the benchmark for supercomputer performance. In 1984, the one billion operations per second mark was first reached, a figure that every smartphone today has surpassed.
Modeling the SARS-CoV-2 spike protein withUsing 4,400 GPU accelerators, scientists surpassed the exaflops threshold and reached 1.1 exaflops. For comparison, one simulation step takes 42 seconds for 83 million atoms, which means that the process performs approximately 47 × 10 to the 18th power of floating point operations. Without memory requirements, such a calculation would have taken about 13 hours with the first petaflop system, the Roadrunner supercomputer in 2008, and about 1.5 years with the first teraflop system, ASCI Red, used in 1997.
Read more
Monkeypox is becoming a global virus: why it is transmitted so quickly
Something strange is happening in the Universe: how to explain inconsistencies in the Hubble constant
Diagnosis in a minute: how IT is changing healthcare