|
Number of cores used |
1 |
2 |
3 |
4 |
using all 8 logical processors in HTT mode |
|
Test 1, Dempsey, CPU time and relative speedup |
4837.3 100% |
2459.0 197% |
1666.6 290% |
1277.6 379% |
|
|
Test 1, Potomac, CPU time and relative speedup |
5110.7 100% |
2588.1 197% |
1750.6 292% |
1335.7 383% |
|
|
Test 2, Dempsey, Wall clock time and relative speedup |
296.2 100% |
194.8 152% |
160.0 181% |
147.6 201% |
|
|
Test 2, Potomac, Wall clock time and relative speedup |
349.9 100% |
238.3 147% |
199.6 175% |
182.7 192% |
|
|
Test 3, Dempsey, CPU time and relative speedup |
8975.9 100% |
4464.9 201% |
2996.7 300% |
2285.8 393% |
|
|
Test 3, Potomac, CPU time and relative speedup |
9492.9 100% |
4709.2 202% |
3186.4 298% |
2440.6 389% |
|
|
Test 4, Dempsey, Wall clock time and relative speedup |
1280.8 100% |
657.9 195% |
533.2 240% |
460.6 278% |
372.5 344% |
|
Test 4, Potomac, Wall clock time and relative speedup |
1368.9 100% |
715.3 191% |
707.6 193% |
608.1 225% |
469.1 292% |
|
Test 5, Dempsey, CPU time and relative speedup |
9672.2 100% |
5102.2 190% |
3618.7 267% |
2917.6 332% |
|
|
Test 5, Potomac, CPU time and relative speedup |
10531.5 100% |
5604.7 188% |
3974.2 265% |
3202.5 329% |
|
|
Test 6, Dempsey, CPU time and relative speedup |
27785.2 100% |
14042.0 198% |
9471.7 293% |
7213.6 385% |
|
|
Test 6, Potomac, CPU time and relative speedup |
29493.1 100% |
14909.4 198% |
10048.4 294% |
7647.4 386% |
|
Intel dual-core Xeon DP Dempsey 3.2 GHz, dual-processor (four CPU cores, eight logical processors), 1067 MHz FSB, Bensley platform, 4x1024 MB DDR2 533 MHz RAM, 120 GB IDE HDD, Windows 2003 Enterprise Edition x64 SP 1
Intel Xeon MP Potomac 3.0 GHz, four-processor (four CPU cores, eight logical processors), 800 MHz FSB, 8 MB L3 cache, 8x1024 MB RAM, 120 GB IDE HDD, Windows 2003 Enterprise Edition x64 SP 1
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
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.
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