Timing in seconds for MbCO + 3830 water molecules (14026 atoms), 1000 steps 12-14 A shift on Cray T3D.



Cray-T3D timings with C23f3
----------------------
Nodes            16         32        64        128       256      512

E ext         2404.9     1193.5     608.4      313.4      163.3    85.8
E int           38.9       26.3      19.8       16.6       15.0    14.2
Wait            23.2       15.2       8.6        8.7       11.6     9.9
Comm            37.4       41.1      44.9       48.0       51.2    56.5
List           184.9       96.7      52.5       31.1       20.7    15.7
Integ            6.3        4.8       4.2        4.2        4.6     5.1
Total         2695.5     1377.6     738.4      422.0      266.2   187.1
Total Elapsed 2765.0     1439.4     754.8      454.2      309.6   243.6
Total(hours)   0.768      0.400     0.210      0.126     0.0860  0.0677
Eff             87.5%      83.7%     79.8%      66.5%      48.7%   31.0%
Speedup(Est.)   14.0       26.8      51.1       85.1      124.8   158.6


E ext :  External energy terms (electrostatics + Lenard-Jones)
E int :  Internal energy terms (bond, angle, dihedral)
Wait  :  Load unbalance
Comm  :  Communication time (Vector Distr. Global {Sum,Brdcst})
List  :  Nonbond list generation time
Integ :  Time needed to integrate equations of motion
Total :  Total elapsed time
Eff   :  Efficiency = speedup divided by number of nodes
Speedup: Time for N nodes divided by time for one node. Estimated since single
         cpu time is not known

Comments

See Cray WWW pages for more details

From

Barry Bolding
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