An integrated suite of open-source computer codes for electronic-structure calculations and materials modeling at the nano scale.

Speedup Increased 1.4X1

Quantum ESPRESSO* is coordinated by the Quantum ESPRESSO Foundation of which the CINECA National Supercomputing Centre (Bologna) is a member. Quantum ESPRESSO has a growing worldwide user community in academic and industrial research. ESPRESSO is an acronym for opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization*. Its intensive use of dense mathematical routines makes it an ideal candidate for manycore architectures, such as the Intel® Xeon Phi™ coprocessor.

Quantum ESPRESSO is based on density-functional theory, plane waves, and pseudopotentials. It has evolved into a distribution of independent and interoperable codes in the spirit of an open-source project.

Running Quantum ESPRESSO code version 5.0.2+ on the Intel® Xeon Phi™ coprocessor requires minimal modifications in the Quantum ESPRESSO build process and no Quantum ESPRESSO source modifications.

GRIR443 is a public PRACE benchmark suited for multi-node execution. AUSURF112 is a publicly available DEISA benchmark suited for single-node execution.

Performance Results

Quantum ESPRESSO* 5.0.3 GRIR443 performed up to 1.4X faster with the Intel® Xeon® processor E5-2697 v2 and the Intel® Xeon Phi™ coprocessor compared to the Intel® Xeon® processor E5-2697 v2 baseline.

Quantum ESPRESSO* 5.0.3 AUSURF112 performed up to 1.2X faster with the Intel® Xeon® processor E5-2697 v2 and the Intel® Xeon Phi™ coprocessor compared to the Intel® Xeon® processor E5-2697 v2 baseline.

Configuration Table

System Overview Intel® Xeon® Processor E5-2697 v2 with Intel® Xeon Phi™ Coprocessor 7120A
Platform Intel® Server System R2208GZ4GC, 2U chassis, hot-swap drives, 24 DIMMs, 1 750W redundant power supply
CPU/Stepping Intel® Xeon® processor E5-2697 v2, 2.7 GHz, 12 core, 8 GT/s dual Intel® QuickPath Interconnect (Intel® QPI) links, 130 W, 3.5 GHz max turbo frequency, 768kB instr L1 / 3072kB L2 / 30MB L3 cache
Coprocessor Intel® Xeon Phi™ coprocessor 7110 and 7120; 61 cores, 1.1 and 1.238 GHz, error-correcting code (ECC) enabled, Intel® Turbo Boost Technology disabled. Software details: Intel® Manycore Platform Software Stack (Intel® MPSS) version - 2.1.6720-13/16/19, Flash* version -
Memory Hynix HMT31GR7BFR-PB*, 64 GB total 8*8 GB 1600 MHz Reg ECC DDR3
Chipset Rev 4.6, SE5C600.86B.99.99.x069.071520130923
BIOS BIOS Configuration: Default except: Intel® Turbo Boost Technology enabled, Enhanced Intel SpeedStep® technology enabled, surface-mount technology (SMT) enabled, non-uniform memory access (NUMA) enabled, memory speed 1600 MHz, Note: All prefetchers enabled (this is default)
GigE Node Adapter Intel® Ethernet Controller I350 (rev 01), 4 Gigabit network connections, only one connection in use
IB Switch 36-port switch/rack Mellanox FDR* (model MSX6025F-1BFR), Firmware version: 9_2_4002
IB Adapters 36-port switch/rack Mellanox FDR (model MSX6025F-1BFR), Firmware version: 9_2_4002
HDD Specs SEAGATE ST9600205SS* (scsi), 1x600 GB SAS HDD 10kRPM
Operating System Red Hat Enterprise Linux* 6.4

Información sobre productos y rendimiento


Los resultados de análisis se obtuvieron antes de la aplicación de los parches de software y actualizaciones de firmware más recientes, pensados para solucionar los ataques "Spectre" y "Meltdown". Puede que, al implementar estas actualizaciones, los resultados mostrados no sean aplicables a su dispositivo o sistema.

El software y las cargas de trabajo utilizadas en las pruebas de rendimiento han sido optimizados para el rendimiento solamente en microprocesadores Intel®. Las pruebas de rendimiento, como SYSmark* y MobileMark*, se han medido utilizando sistemas, componentes, software, operaciones y funciones informáticas específicas. Cualquier cambio realizado en cualquiera de estos factores puede hacer que los resultados varíen. Es conveniente consultar otras fuentes de información y pruebas de rendimiento que le ayudarán a evaluar a fondo sus posibles compras, incluyendo el rendimiento de un producto concreto en combinación con otros. Si desea obtener más información, visite http://www.intel.es/benchmarks.