PC GAMESS v. 7.0.1: Woodcrest vs. Opteron benchmarks


Number of cores used

1

2

3

4

Test 1, Woodcrest 5150, CPU time and relative speedup

2988.0

100%

1519.7

196.6%

1065.7

280.4%

818.0

365.3%

Test 1, Opteron 285, CPU time and relative speedup

4150.5

100%

2050.1

202.5%

1397.6

297.0%

1060.1

391.5%

Test 2, Woodcrest 5150, Wall clock time and relative speedup

183.9

100%

131.6

139.7%

118.1

155.7%

108.7

169.2%

Test 2, Opteron 285, Wall clock time and relative speedup

296.7

100%

183.8

161.4%

148.1

200.3%

133.9

221.6%

Test 3, Woodcrest 5150, CPU time and relative speedup

5552.4

100%

2733.6

203.1%

1866.8

297.4%

1413.6

392.8%

Test 3, Opteron 285, CPU time and relative speedup

7356.0

100%

3705.3

198.5%

2492.0

295.2%

1864.4

394.6%

Test 4, Woodcrest 5150, Wall clock time and relative speedup

724.6

100%

378.8

191.3%

294.0

246.5%

224.5

322.8%

Test 4, Opteron 285, Wall clock time and relative speedup

1075.3

100%

563.7

190.8%

459.2

234.2%

341.2

315.2%

Test 5, Woodcrest 5150, CPU time and relative speedup

6012.3

100%

3150.2

190.9%

2310.7

260.2%

1875.4

320.6%

Test 5, Opteron 285, CPU time and relative speedup

8640.1

100%

4463.7

193.6%

3180.5

271.7%

2501.0

345.5%

Test 6, Woodcrest 5150, CPU time and relative speedup

17082.2

100%

8622.1

198.1%

5898.7

289.6%

4512.0

378.6%

Test 6, Opteron 285,  CPU time and relative speedup

22389.0

100%

11294.4

198.2%

7666.4

292.0%

5784.7

387.0%

 


OS and hardware description


Intel Xeon 5150 (Woodcrest) 2.66 GHz, dual-processor (four CPU cores), SuperMicro X7DB8+ baseboard with Blackford chipset, 8x1024 MB DDR2 667 MHz RAM, 120 GB IDE HDD, Windows 2003 Enterprise Edition x64 SP 2 beta 1

AMD Opteron 285 2.6 GHz, Rev. E, dual processor (four CPU cores), Sun Galaxy X4100, 8x1024 MB DDR 400 ECC Registered RAM, 74GB Fujitsu 10K SAS Drive, Linux RHEL AMD64 Release 3.




Tests description


Test 1, single-point direct DFT (B3LYP) energy plus gradient for medium-size system (623 basis functions). View image

Test 2, single-point semiempirical (PM3) energy plus gradient for large system (540 atoms, 2160 basis functions). View image

Test 3, single-point direct MP2 energy for medium-size system (623 basis functions, the same system as one used for Test 1). View image

Test 4, single-point two-state MCQDPT2 energy with ISA energy denominators shift for small model system. View image

Test 5, single-point direct CASSCF(12,12) for medium-size system (retinal molecule, cc-pVDZ, 565 Cartesian basis functions) using ALDET code. View image

Test 6, single-point direct CIS energy plus gradient of first excited state of medium-size system (porphyrin molecule, cc-pVTZ (aug-cc on Nitrogens), 1130 Cartesian basis functions, D2h group). View image


Test comments


Tests 2 and 4 were run in multithreaded mode, other tests were run in standard parallel mode using dynamic load balancing over p2p interface. Note that test 2 does not scale well mainly due to limitations of the PC GAMESS' semiempirical code, while test 4 would scale much better for larger job. CPU or Wall clock times are given on master node in seconds.

Here are links to rar-archived input and output files for Woodcrest-based system and input and output files for Opteron-based system.


Copyright © 2006 by Alex Popov

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