SiC512 benchmark

Examples of applications using Qbox
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SiC512 benchmark

Post by fgygi »

The SiC512 benchmark computes the electronic ground state of a 512-atom 3C-SiC (cubic) bulk structure. 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), and
approximately 62 s on NERSC Cori (Cray-XC40) using 64 nodes/4 threads/512 tasks (8 tasks/node).

Pseudopotentials Qbox input files
  • gs.i
    Qbox input file
    (123 Bytes) Downloaded 939 times

    Code: Select all

    set nrowmax 256
    set ecut 35
    set wf_dyn PSD
    set scf_tol 1.e-8
    run -atomic_density 0 50 10
    save gs.xml
  • sic512.i
    Qbox input file
    (30.62 KiB) Downloaded 987 times
<etotal> -2477.46100070 </etotal>

Measured performance

ANL BG/Q (Mira) 256 nodes/4 threads/2048 tasks (8 tasks/node)/nrowmax=256
<timing name="iteration" min=" 265.339" max=" 266.420"/>

ANL BG/Q (Mira) 256 nodes/4 threads/2048 tasks (8 tasks/node)/nrowmax=128
<timing name="iteration" min=" 173.412" max=" 174.281"/>

ANL BG/Q (Mira) 512 nodes/4 threads/4096 tasks (8 tasks/node)/nrowmax=256
<timing name="iteration" min=" 93.769" max=" 94.854"/>

NERSC Cori (Cray-XC40) 64 nodes/4 threads/512 tasks (8 tasks/node)/nrowmax=128
<timing name="iteration" min="61.740" max="61.748"/>
output file:
NERSC-Cori Qbox output file
(207.65 KiB) Downloaded 938 times
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