Effect on Computation Time of using MKL and Multi-Threading

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