By Tiffany Trader
May 27, 2021
discussed at Hacker News
A ribbon-cutting ceremony held virtually at Berkeley Lab’s National Energy Research Scientific Computing Center (NERSC) today marked the official launch of Perlmutter – aka NERSC-9 – the GPU-accelerated supercomputer built by HPE in partnership with Nvidia and AMD. The HPE Cray EX supercomputer harnesses 6,159 Nvidia A100 GPUs and ~1,500 AMD Milan CPUs to deliver nearly 3.8 exaflops of theoretical “AI performance” (see endnote) or about 60 petaflops of peak double-precision (standard FP64) HPC performance.
Nvidia reported that Quantum Espresso, BerkeleyGW and NWChem all are capable of leveraging Nvidia’s FP64 Tensor Cores, unlocking double the performance of the standard FP64 format — 19.5 teraflops versus 9.7 teraflops (peak theoretical) per GPU. (Nvidia reports that Perlmutter provides 120 petaflops of peak FP64 Tensor Core performance.)
The electronic structure codes above are all heavily Fortran (GitHub links provided), although I think I read here that a C++ version of NWChem is being developed.