Qbox List

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

• Si_HSCV_LDA-1.0.xml

  (65.47 KiB) Downloaded 2435 times

• C_HSCV_LDA-1.0.xml

  (34.23 KiB) Downloaded 2424 times

Qbox input files

• gs.i

  Qbox input file

  (123 Bytes) Downloaded 2442 times

  Code: Select all

  set nrowmax 256
  sic512.i
  set ecut 35
  set wf_dyn PSD
  randomize_wf
  set scf_tol 1.e-8
  run -atomic_density 0 50 10
  save gs.xml
  

• sic512.i

  Qbox input file

  (30.62 KiB) Downloaded 2501 times

Results
<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: