PC GAMESS v. 7.1 MP2 gradient code benchmarks on Woodcrest-based Windows system

Old serial MP2 gradient code, running in full compatibility with GAMESS (US) serial MP2 gradient code mode

Old serial MP2 gradient code, PC GAMESS specific version

New MP2 gradient code, running on single core of four-core system

New MP2 gradient code, running on all four cores of four-core system

Test 7,

Wall clock time, seconds.

Scratch file size, MB.

Memory used, MW

86921.2

86490.662

150

56945.5

56606.761

150

13258.7

44005.213

3852.4

44288.523

OS and hardware description

Intel Xeon 5150 (Woodcrest) 2.66 GHz, dual-processor (four CPU cores), SuperMicro X7DAE baseboard with GreenCreek chipset, 8x1024 MB FB DDR2 667 MHz RAM, 5x250 GB SATA II HDDs (Seagate Barracuda), Windows 2003 Enterprise Edition x64 SP 2

Tests description

Test 7, single-point direct MP2 gradient for medium-size system (623 basis functions, 53 frozen core MOs, 56 active occupied MOs, 514 virtual MOs). View image

Test comments

Parallel test used dynamic load balancing and communications over extended p2p interface (shared memory version). Input file can be found here.

Press to visit PC GAMESS v. 7.1 parallel MP2 gradient code benchmark and scalability on Gigabit Ethernet Windows cluster page

Press to visit PC GAMESS v. 7.0.7 benchmarks and scalability on large Opteron Pathscale Infinipath Infiniband Linux cluster page

Press to visit PC GAMESS v. 7.0.4 benchmarks and scalability on SKIF K-1000 (another large Opteron Infiniband Linux cluster) page

Press to visit PC GAMESS v. 7.0.4 benchmarks and scalability on 21-node Pentium 4 Infiniband Linux cluster page

Press to visit PC GAMESS' eight core systems performance comparison page

Press to visit PC GAMESS' Woodcrest vs. Opteron performance comparison page