A computational chemistry software package that includes quantum chemical and molecular dynamics functionality
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.
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.
A suite of programs that allow users to carry out molecular dynamics simulations.
A versatile package used to perform molecular dynamics, using Newtonian equations of motion for systems with hundreds to millions of particles.
A parallel, object-oriented molecular dynamics code designed for high-performance simulation of large biomolecular systems.
An integrated suite of open-source computer codes for electronic-structure calculations and materials modeling at the nanoscale.
A computational chemistry software package that includes quantum chemical and molecular dynamics functionality.
|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|
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 https://www.intel.com/benchmarks.
Intel is a sponsor and member of the BenchmarkXPRT Development Community, and was the major developer of the XPRT family of benchmarks. Principled Technologies is the publisher of the XPRT family of benchmarks.