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

Product and Performance Information

1

Benchmark results were obtained prior to implementation of recent software patches and firmware updates intended to address exploits referred to as "Spectre" and "Meltdown". Implementation of these updates may make these results inapplicable to your device or system.

Software and workloads used in performance tests may have been optimized for performance only on Intel® microprocessors. Performance tests, such as SYSmark* and MobileMark*, are measured using specific computer systems, components, software, operations, and functions. Any change to any of those factors may cause the results to vary. You should consult other information and performance tests to assist you in fully evaluating your contemplated purchases, including the performance of that product when combined with other products. For more complete information visit http://www.intel.in/benchmarks.