QuantumEspresso benchmark

Package: Quantum-ESPRESSO

In this page:

• Test 1
• Test 2
• Test 3 

 Test 1

A Car-Parrinello molecular dynamics of a large system containing 1532 atoms were performed.

The code shows a good scalability up to 65536 cores.

Kernel: cp.x

Atomic Species/Number of Atoms: C/1164, H/320, N/32, O/16

Pseudopotential: Ultrasoft-Vanderbilt

XC Functional: PBE

Plane Wave Energy cut-off: 25Rydberg

Execution parameters

# @ bg_size = 128, 256, 512, 1024, 2048

cp.x parameters: -ntg 4 –ndiag 512 –nbgrp N

Where N = 1, 2, 4, 8, 16

Number of OpenMP threads: 8

Number of MPI tasks: 512, 1024, 2048, 4096, 8192 

 Test 2

A Car-Parrinello molecular dynamics of the CdSe1214 were performed (courtesy by Arrigo Calzolari).

The code shows a good scalability up to 65536 cores.

Kernel: cp.x

Input Dataset Name: CdSe1214

Atomic Species/Number of Atoms: Cd/610, Se/604

Pseudopotential: Ultrasoft-Vanderbilt

XC Functional: PBE

Plane Wave Energy cut-off: 25Rydberg

Execution parameters

# @ bg_size = 256, 1024, 2048

cp.x parameters: -ntg 4 –ndiag D –nbgrp N

Where D = 256, 1024, 512 and N = 4, 4, 16

Number of OpenMP threads: 8

Number of MPI tasks: 1024, 4096, 8192

Test 3

Geometry optimization of a medium size (120 atoms) FeO system using the PW kernel (courtesy of Ivan Girotto). 

Kernel: pw.x 
Input Dataset Name: FeO120 
Atomic Species/Number of Atoms: Fe/120, O/120 
Pseudopotential: Ultrasoft-Vanderbilt 
XC Functional: PBE 

best cases: