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SiC512 benchmark

Posted: Fri Mar 04, 2016 6:30 pm
by fgygi
The SiC512 benchmark computes the electronic ground state of a 512-atom 3C-SiC (cubic) bulk structure. The full description of the benchmark including input files is given at This benchmark is used as a test of the basic functionality of Qbox. The main parameters of the calculations are:
  • Norm conserving pseudopotentials for Si and C
  • Plane wave energy cutoff 35 Ry
  • LDA Ceperley-Alder exchange-correlation
The calculation completes in approximately 95 s. on BG/Q (ANL Mira) using 512 nodes/4 threads/4096 tasks (8 tasks/node).