Timing in seconds for MbCO + 3830 water molecules (14026 atoms), 1000 steps 12-14 A shift on CM-5. These numbers were obtained with the apf77 compiler and the standard CMMD 3.0 library.

Computer  nodes  CPU time [hours]       Memory      Speedup
                 Tot.   force  comm.   [Mb/node]   act./theo.
-------------------------------------------------------------
CM-5        4    6.10    89%   0.6%     23.7          1/1
CM-5       32    0.90    83%     7%     15.8        6.8/8 
CM-5       64    0.63    81%    10%     15.3        9.7/16
CM-5      128    0.42    75%    16%     15.0       14.5/32
CM-5      256    0.30    64%    24%     15.0       20.3/64


NOTE: The following are OLD data

Timing in seconds for MbCO + 3830 water molecules (14026 atoms), 1000 steps 12-14 A shift on CM-5. OLD DATA with old libraries and stuff.

Nodes             4         16        32         64      256

E ext 37484.9 9876.8 4892.6 2522.0 879.4 E int 409.2 128.7 136.6 115.5 99.0 Wait 320.8 468.0 339.0 192.0 73.3 Comm 222.3 420.2 474.2 485.9 571.7 List 2622.9 626.3 318.2 167.5 55.7 Integ 91.7 23.0 12.4 8.0 5.8 Total 41151.8 11597.0 6172.9 3490.8 1684.9 Total(hours) 11.43 3.22 1.71 0.97 0.47 Eff 97.5% 87.5% 82.5% 71.8% 37.5% Speedup 3.9 14.0 26.0 47.0 96.0

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.

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