NWChem*

A computational chemistry software package that includes quantum chemical and molecular dynamics functionality.

Performance Increased by up to 1.52x1

NWChem* is designed for high-performance parallel supercomputers and aims to be scalable both in its ability to treat large problems efficiently, and in its usage of available parallel computing resources. It is actively developed by a consortium of developers and maintained by the Environmental Molecular Sciences Laboratory (EMSL) located at the Pacific Northwest National Laboratory (PNNL) in Washington state.

Current support for Intel® Xeon Phi™ coprocessors is included in NWChem* 6.5 or later. The latest development version might contain additional NWChem*
modules with support for the Intel® Xeon Phi™ coprocessor. 

Check the release notes and NWChem* documentation for further information.

Performance Results

NWChem* 6.3rev2 CCSD(T) performed up to 1.35X faster with the Intel® Xeon® processor E5-2697 v2 and the Intel® Xeon Phi™ coprocessor 7120A compared to the Intel® Xeon® processor E5-2697 v2 baseline.

Compared to the NWChem 6.3rev2* and Intel® Xeon® processor E5-2697 v2 baseline, NWChem 6.5 CCSD(T) performed up to 1.52X faster with the Intel® Xeon® processor E5-2697 v2 and the Intel® Xeon Phi™ coprocessor 7120A.

Download the code ›

Reproduce these results with this optimization recipe ›

Configuration Table

System Overview Intel® Xeon® Processor E5-2697 v2 with Intel® Xeon Phi™ Coprocessor 7120A
Platform Intel® R2208GZ4GC platform, 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 - 2.1.03.0386
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

產品與效能資訊

1

效能標竿結果是在實施最近的軟體修補程式與韌體更新以解決「Spectre」和「Meltdown」安全漏洞之前取得的資料。實施這些更新可能會讓這些結果變得不適用於您的裝置或系統。

效能測試中使用的軟體與工作負載可能僅針對 Intel® 微處理器進行最佳化。包括 SYSmark* 與 MobileMark* 在內的效能測試是使用特定電腦系統、零組件、軟體、作業與功能進行量測。這些因素若有任何異動,均可能導致測得結果產生變化。建議您參考其他資訊與效能測試數據,協助您充分評估欲購買產品的性能,包括該產品在搭配其他產品運作時的效能。如需完整的資訊,請參閱 http://www.intel.com.tw/benchmarks