SiC512 benchmark

Post by **fgygi** » Fri Mar 04, 2016 6:30 pm

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 http://qboxcode.org/trac/wiki/SiC512. 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).