Multi-threading does not speed up MOZYME calculations because they use sparse matrices.
|
Species |
Formula |
Windows 7 with four 3.6 GHz Intel Xeon cores and 16Gb of RAM |
||||||
| Time for 1SCF (m) | Time for 1SCF (m) with MKL |
Ratio time(old) : time(new) |
Time for 1SCF (m) with MKL and Multi-Threading |
Ratio time(old) : time(new) |
||||
| Na2SO4, crystal | (Na2SO4)16 | 0.1 | 0.2 | 0.5 | 0.1 | 1.0 | ||
| CaTiO3, crystal |
(CaTiO3)32 |
4.2 | 1.2 | 3.5 | 0.4 | 10.5 | ||
| Crambin (1CBN) | C202H315N55O64S6 | 5.3 | 0.8 | 6.6 | 0.2 | 26.5 | ||
| THP (1EZG) | C618H958N198O258S32 | 391.2 | 15.2 | 25.7 | 5.0 | 78.2 | ||
| Barnase (1RNB) | C569H1058N159O278PS | 589.1 | 25.9 | 22.7 | 7.1 | 83.0 | ||
| Bacteriorhodopsin (1BRX) | [C1105H1717N246O276S8]+ | 2,198.5 | 52.2 | 42.1 | 17.2 | 127.8 | ||
| Papain (9PAP) | C1077H2088N292O532S7 | 4,451.8 | 135.8 | 32.8 | 38.3 | 116.2 | ||
|
Species |
Formula |
Apple Lion with twelve 2.93 GHz Intel Xeon cores and 16 Gb of RAM |
||||||
| Time for 1SCF (m) | Time for 1SCF (m) with MKL |
Ratio time(old) : time(new) |
Time for 1SCF (m) with MKL and Multi-Threading |
Ratio time(old) : time(new) |
||||
| Na2SO4, crystal | (Na2SO4)16 | 0.2 | 0.4 | 0.5 | 0.1 | 2.0 | ||
| CaTiO3, crystal |
(CaTiO3)32 |
15.8 | 3.7 | 4.3 | 0.4 | 39.5 | ||
| Crambin (1CBN) | C202H315N55O64S6 | 7.8 | 1.9 | 4.1 | 0.2 | 39.0 | ||
| THP (1EZG) | C618H958N198O258S32 | 382.5 | 35.3 | 10.5 | 5.0 | 76.5 | ||
| Barnase (1RNB) | C569H1058N159O278PS | 939.8 | 94.7 | 9.9 | 9.1 | 103.2 | ||
| Bacteriorhodopsin (1BRX) | [C1105H1717N246O276S8]+ | 2,362.9 | 186.5 | 12.7 | 23.2 | 101.8 | ||
| Hexokinase (2E2O) | C1448H3073N375O810S11 | 12,280.2 | 634.4 | 19.4 | 93.5 | 131.3 | ||